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/G15.21-50-72893e8f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.21-50-72893e8f/inputs/seq.fa: 1 curr_seq: _ACCCACCAGCCCCCAGCAUCAUGCCCAUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCCACCAGCCCCCAGCAUCAUGCCCAUCC 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: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 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/G15.21-50-72893e8f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.21-50-72893e8f/inputs/seq.fa: 1 curr_seq: _ACCCACCAGCCCCCAGCAUCAUGCCCAUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCCACCAGCCCCCAGCAUCAUGCCCAUCC 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: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 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/G15.21-50-72893e8f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.21-50-72893e8f/inputs/seq.fa: 1 curr_seq: _ACCCACCAGCCCCCAGCAUCAUGCCCAUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCCACCAGCCCCCAGCAUCAUGCCCAUCC 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: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 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/G15.21-50-72893e8f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.21-50-72893e8f/inputs/seq.fa: 1 curr_seq: _ACCCACCAGCCCCCAGCAUCAUGCCCAUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCCACCAGCCCCCAGCAUCAUGCCCAUCC 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: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 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/G15.21-50-72893e8f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.21-50-72893e8f/inputs/seq.fa: 1 curr_seq: _ACCCACCAGCCCCCAGCAUCAUGCCCAUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCCACCAGCCCCCAGCAUCAUGCCCAUCC 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: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 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/G15.21-50-72893e8f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.21-50-72893e8f/inputs/seq.fa: 1 curr_seq: _ACCCACCAGCCCCCAGCAUCAUGCCCAUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCCACCAGCCCCCAGCAUCAUGCCCAUCC 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: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 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/G15.21-50-72893e8f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.21-50-72893e8f/inputs/seq.fa: 1 curr_seq: _ACCCACCAGCCCCCAGCAUCAUGCCCAUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCCACCAGCCCCCAGCAUCAUGCCCAUCC 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: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 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/G15.21-50-72893e8f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.21-50-72893e8f/inputs/seq.fa: 1 curr_seq: _ACCCACCAGCCCCCAGCAUCAUGCCCAUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCCACCAGCCCCCAGCAUCAUGCCCAUCC 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: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 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/G15.21-50-72893e8f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.21-50-72893e8f/inputs/seq.fa: 1 curr_seq: _ACCCACCAGCCCCCAGCAUCAUGCCCAUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCCACCAGCCCCCAGCAUCAUGCCCAUCC 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: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 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/G15.21-50-72893e8f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15.21-50-72893e8f/inputs/seq.fa: 1 curr_seq: _ACCCACCAGCCCCCAGCAUCAUGCCCAUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCCACCAGCCCCCAGCAUCAUGCCCAUCC 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: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 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: -64.485130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.485130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.762101 (E_RNA) where: Base-Base interactions energy: -1.348 where: short stacking energy: -1.348 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: 48.277 (S_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: -64.485130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.485130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.762101 (E_RNA) where: Base-Base interactions energy: -1.348 where: short stacking energy: -1.348 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: 48.277 (S_DIST_RNA) chem. 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: -64.485130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.485130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.762101 (E_RNA) where: Base-Base interactions energy: -1.348 where: short stacking energy: -1.348 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: 48.277 (S_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: -64.485130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.485130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.762101 (E_RNA) where: Base-Base interactions energy: -1.348 where: short stacking energy: -1.348 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: 48.277 (S_DIST_RNA) chem. 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: -64.485130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.485130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.762101 (E_RNA) where: Base-Base interactions energy: -1.348 where: short stacking energy: -1.348 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: 48.277 (S_DIST_RNA) chem. 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: -64.485130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.485130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.762101 (E_RNA) where: Base-Base interactions energy: -1.348 where: short stacking energy: -1.348 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: 48.277 (S_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: -64.485130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.485130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.762101 (E_RNA) where: Base-Base interactions energy: -1.348 where: short stacking energy: -1.348 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: 48.277 (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: 1 Temperature: 1.250000 Total energy: -64.485130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.485130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.762101 (E_RNA) where: Base-Base interactions energy: -1.348 where: short stacking energy: -1.348 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: 48.277 (S_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: -64.485130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.485130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.762101 (E_RNA) where: Base-Base interactions energy: -1.348 where: short stacking energy: -1.348 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: 48.277 (S_DIST_RNA) chem. 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: -64.485130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.485130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.762101 (E_RNA) where: Base-Base interactions energy: -1.348 where: short stacking energy: -1.348 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: 48.277 (S_DIST_RNA) chem. 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: -189.826012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.826012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.828313 (E_RNA) where: Base-Base interactions energy: -96.650 where: short stacking energy: -73.138 Base-Backbone interact. energy: -0.009 local terms energy: -94.169471 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -18.081 Dist. restrs. and SS energy: 1.002 (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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -204.475193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.475193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.475193 (E_RNA) where: Base-Base interactions energy: -108.355 where: short stacking energy: -75.305 Base-Backbone interact. energy: -0.189 local terms energy: -95.930945 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -18.417 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. 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: -175.102470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.102470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.447948 (E_RNA) where: Base-Base interactions energy: -81.219 where: short stacking energy: -66.806 Base-Backbone interact. energy: -0.064 local terms energy: -94.165058 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -12.946 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: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -171.038402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.038402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.777744 (E_RNA) where: Base-Base interactions energy: -81.278 where: short stacking energy: -52.244 Base-Backbone interact. energy: 0.146 local terms energy: -91.645222 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -14.577 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. 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: -147.916432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.916432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.992544 (E_RNA) where: Base-Base interactions energy: -75.797 where: short stacking energy: -49.350 Base-Backbone interact. energy: 1.434 local terms energy: -74.629226 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -4.879 Dist. restrs. and SS energy: 1.076 (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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -144.619922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.619922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.739458 (E_RNA) where: Base-Base interactions energy: -73.710 where: short stacking energy: -38.746 Base-Backbone interact. energy: -0.628 local terms energy: -70.401048 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -7.184 tors. eta vs tors. theta energy: -5.950 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -175.099920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.099920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.374231 (E_RNA) where: Base-Base interactions energy: -91.665 where: short stacking energy: -41.519 Base-Backbone interact. energy: -0.234 local terms energy: -83.475518 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -6.422 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -151.183108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.183108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.374549 (E_RNA) where: Base-Base interactions energy: -73.088 where: short stacking energy: -46.605 Base-Backbone interact. energy: -0.323 local terms energy: -77.963540 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -14.775 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -10.014 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -130.459177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.459177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.594270 (E_RNA) where: Base-Base interactions energy: -70.534 where: short stacking energy: -43.376 Base-Backbone interact. energy: -0.122 local terms energy: -59.938836 where: bonds (distance) C4'-P energy: -11.122 bonds (distance) P-C4' energy: -13.802 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -3.488 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -141.476651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.476651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.476651 (E_RNA) where: Base-Base interactions energy: -81.114 where: short stacking energy: -52.856 Base-Backbone interact. energy: -0.231 local terms energy: -60.131406 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -5.024 tors. eta vs tors. theta energy: -4.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -199.035128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.035128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.370608 (E_RNA) where: Base-Base interactions energy: -101.032 where: short stacking energy: -77.354 Base-Backbone interact. energy: -0.073 local terms energy: -98.265518 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -16.532 Dist. restrs. and SS energy: 0.335 (S_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: -198.998993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.998993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.008375 (E_RNA) where: Base-Base interactions energy: -101.118 where: short stacking energy: -71.273 Base-Backbone interact. energy: -0.128 local terms energy: -97.762217 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -15.011 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: 3 Temperature: 1.000000 Total energy: -185.860005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.860005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.968084 (E_RNA) where: Base-Base interactions energy: -107.531 where: short stacking energy: -70.398 Base-Backbone interact. energy: 0.395 local terms energy: -78.832282 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -10.959 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: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -161.763064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.763064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.955889 (E_RNA) where: Base-Base interactions energy: -87.476 where: short stacking energy: -65.670 Base-Backbone interact. energy: -0.368 local terms energy: -76.111734 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -11.256 Dist. restrs. and SS energy: 2.193 (S_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: -148.307225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.307225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.746630 (E_RNA) where: Base-Base interactions energy: -67.656 where: short stacking energy: -52.127 Base-Backbone interact. energy: -0.127 local terms energy: -81.963384 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -13.917 Dist. restrs. and SS energy: 1.439 (S_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: 3 Temperature: 1.150000 Total energy: -186.850713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.850713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.028744 (E_RNA) where: Base-Base interactions energy: -105.854 where: short stacking energy: -56.833 Base-Backbone interact. energy: -0.357 local terms energy: -80.817777 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -9.561 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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -137.309400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.309400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.309400 (E_RNA) where: Base-Base interactions energy: -66.142 where: short stacking energy: -34.457 Base-Backbone interact. energy: 0.585 local terms energy: -71.752164 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: 1.241 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: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -172.809459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.809459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.934186 (E_RNA) where: Base-Base interactions energy: -91.202 where: short stacking energy: -52.309 Base-Backbone interact. energy: -0.522 local terms energy: -81.210081 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -12.445 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: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -145.618264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.618264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.638190 (E_RNA) where: Base-Base interactions energy: -74.542 where: short stacking energy: -37.553 Base-Backbone interact. energy: -0.786 local terms energy: -70.310630 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -2.100 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: -143.053722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.053722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.214184 (E_RNA) where: Base-Base interactions energy: -72.112 where: short stacking energy: -47.227 Base-Backbone interact. energy: -0.432 local terms energy: -70.670458 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -7.514 tors. eta vs tors. theta energy: -6.178 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: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -210.814377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.814377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.831619 (E_RNA) where: Base-Base interactions energy: -115.935 where: short stacking energy: -83.233 Base-Backbone interact. energy: -0.642 local terms energy: -94.254012 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -17.228 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: 4 Temperature: 0.950000 Total energy: -189.462402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.462402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.246282 (E_RNA) where: Base-Base interactions energy: -96.361 where: short stacking energy: -70.524 Base-Backbone interact. energy: -0.261 local terms energy: -94.624926 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -18.771 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. 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: -176.992772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.992772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.338018 (E_RNA) where: Base-Base interactions energy: -87.997 where: short stacking energy: -66.672 Base-Backbone interact. energy: 0.359 local terms energy: -90.700246 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -13.483 Dist. restrs. and SS energy: 1.345 (S_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: -199.507001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.507001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.559874 (E_RNA) where: Base-Base interactions energy: -112.401 where: short stacking energy: -73.945 Base-Backbone interact. energy: -0.128 local terms energy: -87.030898 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -15.736 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: 4 Temperature: 1.100000 Total energy: -172.402183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.402183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.710417 (E_RNA) where: Base-Base interactions energy: -90.388 where: short stacking energy: -62.125 Base-Backbone interact. energy: -0.300 local terms energy: -82.022275 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -11.311 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -123.578957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.578957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.940383 (E_RNA) where: Base-Base interactions energy: -51.543 where: short stacking energy: -31.190 Base-Backbone interact. energy: 0.261 local terms energy: -73.658801 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -1.141 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -210.297789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.297789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.304209 (E_RNA) where: Base-Base interactions energy: -126.076 where: short stacking energy: -68.542 Base-Backbone interact. energy: -0.046 local terms energy: -84.181946 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -22.525 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: 4 Temperature: 1.250000 Total energy: -138.635298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.635298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.874739 (E_RNA) where: Base-Base interactions energy: -67.193 where: short stacking energy: -33.541 Base-Backbone interact. energy: -0.134 local terms energy: -71.547272 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: 0.114 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: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -134.222863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.222863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.366114 (E_RNA) where: Base-Base interactions energy: -63.038 where: short stacking energy: -36.937 Base-Backbone interact. energy: -0.266 local terms energy: -71.061640 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -5.089 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: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -150.849811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.849811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.852865 (E_RNA) where: Base-Base interactions energy: -72.739 where: short stacking energy: -35.669 Base-Backbone interact. energy: -0.508 local terms energy: -77.606260 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -5.012 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: 5 Temperature: 0.900000 Total energy: -251.550544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.550544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.553084 (E_RNA) where: Base-Base interactions energy: -147.968 where: short stacking energy: -97.062 Base-Backbone interact. energy: 1.572 local terms energy: -105.157142 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -23.725 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: 5 Temperature: 0.950000 Total energy: -194.022835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.022835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.713903 (E_RNA) where: Base-Base interactions energy: -102.780 where: short stacking energy: -83.315 Base-Backbone interact. energy: 1.455 local terms energy: -94.388935 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -22.867 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -178.565309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.565309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.926933 (E_RNA) where: Base-Base interactions energy: -94.290 where: short stacking energy: -62.443 Base-Backbone interact. energy: -0.454 local terms energy: -84.183192 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -6.513 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: 4, replica: 3 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -197.337516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.337516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.374442 (E_RNA) where: Base-Base interactions energy: -106.649 where: short stacking energy: -66.319 Base-Backbone interact. energy: -0.163 local terms energy: -90.561951 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -17.289 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: 5 Temperature: 1.100000 Total energy: -176.664148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.664148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.664148 (E_RNA) where: Base-Base interactions energy: -98.472 where: short stacking energy: -55.913 Base-Backbone interact. energy: -0.607 local terms energy: -77.585135 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: -11.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -193.238994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.238994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.238994 (E_RNA) where: Base-Base interactions energy: -110.474 where: short stacking energy: -50.134 Base-Backbone interact. energy: -0.297 local terms energy: -82.467924 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -9.634 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: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -165.432632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.432632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.452374 (E_RNA) where: Base-Base interactions energy: -88.875 where: short stacking energy: -48.634 Base-Backbone interact. energy: -0.359 local terms energy: -76.218526 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -3.793 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: 5 Temperature: 1.250000 Total energy: -149.752038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.752038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.753368 (E_RNA) where: Base-Base interactions energy: -74.224 where: short stacking energy: -47.077 Base-Backbone interact. energy: -0.249 local terms energy: -75.280924 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -12.405 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -9.410 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: 5 Temperature: 1.300000 Total energy: -144.345357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.345357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.345357 (E_RNA) where: Base-Base interactions energy: -78.070 where: short stacking energy: -46.313 Base-Backbone interact. energy: -0.336 local terms energy: -65.938669 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -2.386 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: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -133.863637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.863637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.012319 (E_RNA) where: Base-Base interactions energy: -69.319 where: short stacking energy: -42.888 Base-Backbone interact. energy: -0.216 local terms energy: -64.477322 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -13.207 flat angles P-C4'-P energy: -7.146 tors. eta vs tors. theta energy: -4.253 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: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -249.064333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.064333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.064333 (E_RNA) where: Base-Base interactions energy: -145.655 where: short stacking energy: -82.992 Base-Backbone interact. energy: -0.063 local terms energy: -103.346662 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -22.278 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: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -215.563749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.563749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.735088 (E_RNA) where: Base-Base interactions energy: -115.297 where: short stacking energy: -91.990 Base-Backbone interact. energy: -0.161 local terms energy: -103.276678 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -23.202 Dist. restrs. and SS energy: 3.171 (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: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -204.003096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.003096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.003096 (E_RNA) where: Base-Base interactions energy: -123.989 where: short stacking energy: -57.590 Base-Backbone interact. energy: -0.817 local terms energy: -79.197207 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -13.861 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -12.068 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: 4, replica: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -195.793283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.793283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.946341 (E_RNA) where: Base-Base interactions energy: -102.669 where: short stacking energy: -70.127 Base-Backbone interact. energy: -0.196 local terms energy: -93.081470 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -20.942 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: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -225.570568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.570568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.570568 (E_RNA) where: Base-Base interactions energy: -133.698 where: short stacking energy: -73.907 Base-Backbone interact. energy: 0.027 local terms energy: -91.899029 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -16.734 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: 7 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -158.027399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.027399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.050776 (E_RNA) where: Base-Base interactions energy: -86.925 where: short stacking energy: -46.330 Base-Backbone interact. energy: -0.319 local terms energy: -70.807013 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -12.451 flat angles C4'-P-C4' energy: -12.613 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -8.691 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: 4 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -164.438670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.438670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.438670 (E_RNA) where: Base-Base interactions energy: -87.283 where: short stacking energy: -46.134 Base-Backbone interact. energy: -0.104 local terms energy: -77.051986 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -7.543 tors. eta vs tors. theta energy: -10.275 Dist. restrs. and SS energy: 0.000 (S_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: 6 Temperature: 1.250000 Total energy: -147.773203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.773203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.773203 (E_RNA) where: Base-Base interactions energy: -79.062 where: short stacking energy: -49.896 Base-Backbone interact. energy: -0.082 local terms energy: -68.628979 where: bonds (distance) C4'-P energy: -12.584 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -8.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -144.093821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.093821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.249723 (E_RNA) where: Base-Base interactions energy: -73.001 where: short stacking energy: -47.603 Base-Backbone interact. energy: -0.481 local terms energy: -70.766891 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -3.484 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: 6 Temperature: 1.350000 Total energy: -137.577365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.577365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.631738 (E_RNA) where: Base-Base interactions energy: -71.598 where: short stacking energy: -37.893 Base-Backbone interact. energy: -1.524 local terms energy: -64.509583 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -12.578 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -1.380 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: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -256.738472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.738472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.738824 (E_RNA) where: Base-Base interactions energy: -151.409 where: short stacking energy: -89.884 Base-Backbone interact. energy: 0.496 local terms energy: -105.825242 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -24.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -185.001099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.001099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.759864 (E_RNA) where: Base-Base interactions energy: -94.962 where: short stacking energy: -70.446 Base-Backbone interact. energy: 0.414 local terms energy: -93.211830 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -16.624 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -227.913657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.913657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.913657 (E_RNA) where: Base-Base interactions energy: -131.606 where: short stacking energy: -89.787 Base-Backbone interact. energy: -0.562 local terms energy: -95.745552 where: bonds (distance) C4'-P energy: -13.437 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -24.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -240.465098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.465098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.536450 (E_RNA) where: Base-Base interactions energy: -146.656 where: short stacking energy: -73.737 Base-Backbone interact. energy: -0.142 local terms energy: -93.737836 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -17.127 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -20.455 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: 5, replica: 5 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -176.820172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.820172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.824692 (E_RNA) where: Base-Base interactions energy: -96.796 where: short stacking energy: -59.451 Base-Backbone interact. energy: 0.653 local terms energy: -80.681553 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -6.239 tors. eta vs tors. theta energy: -12.951 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: 7 Temperature: 1.150000 Total energy: -156.911256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.911256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.973778 (E_RNA) where: Base-Base interactions energy: -71.488 where: short stacking energy: -43.528 Base-Backbone interact. energy: -0.195 local terms energy: -85.291348 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -13.503 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: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -167.240526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.240526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.240526 (E_RNA) where: Base-Base interactions energy: -87.620 where: short stacking energy: -57.333 Base-Backbone interact. energy: -0.065 local terms energy: -79.555178 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -12.339 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: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -147.434032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.434032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.484327 (E_RNA) where: Base-Base interactions energy: -79.044 where: short stacking energy: -52.128 Base-Backbone interact. energy: -0.156 local terms energy: -68.283487 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -5.464 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: 7 Temperature: 1.300000 Total energy: -149.768906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.768906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.768906 (E_RNA) where: Base-Base interactions energy: -81.807 where: short stacking energy: -40.103 Base-Backbone interact. energy: -0.929 local terms energy: -67.033106 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -1.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -139.315375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.315375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.350271 (E_RNA) where: Base-Base interactions energy: -70.516 where: short stacking energy: -41.000 Base-Backbone interact. energy: -0.214 local terms energy: -68.620988 where: bonds (distance) C4'-P energy: -14.510 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -5.764 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: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -258.467741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.467741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.504074 (E_RNA) where: Base-Base interactions energy: -151.593 where: short stacking energy: -98.698 Base-Backbone interact. energy: 0.487 local terms energy: -107.398333 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -28.886 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: 8 Temperature: 0.950000 Total energy: -201.740631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.740631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.528153 (E_RNA) where: Base-Base interactions energy: -99.962 where: short stacking energy: -89.123 Base-Backbone interact. energy: -0.193 local terms energy: -102.372413 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -23.464 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -277.513284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.513284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.520598 (E_RNA) where: Base-Base interactions energy: -178.181 where: short stacking energy: -96.239 Base-Backbone interact. energy: -0.064 local terms energy: -99.275653 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -29.369 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: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -206.546638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.546638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.641501 (E_RNA) where: Base-Base interactions energy: -121.215 where: short stacking energy: -62.793 Base-Backbone interact. energy: -0.013 local terms energy: -85.414482 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -14.068 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: 5, replica: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -174.428017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.428017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.783482 (E_RNA) where: Base-Base interactions energy: -85.135 where: short stacking energy: -62.135 Base-Backbone interact. energy: -0.113 local terms energy: -89.535872 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -14.911 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -19.430 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: 6, replica: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -160.813727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.813727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.813727 (E_RNA) where: Base-Base interactions energy: -90.460 where: short stacking energy: -55.140 Base-Backbone interact. energy: -0.665 local terms energy: -69.688660 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -5.315 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: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -156.736653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.736653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.798281 (E_RNA) where: Base-Base interactions energy: -80.380 where: short stacking energy: -43.744 Base-Backbone interact. energy: -0.156 local terms energy: -76.262650 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -9.563 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: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -156.270967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.270967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.270967 (E_RNA) where: Base-Base interactions energy: -82.658 where: short stacking energy: -36.701 Base-Backbone interact. energy: 1.059 local terms energy: -74.672290 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -6.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -148.740674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.740674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.740674 (E_RNA) where: Base-Base interactions energy: -85.870 where: short stacking energy: -53.416 Base-Backbone interact. energy: 0.036 local terms energy: -62.906433 where: bonds (distance) C4'-P energy: -9.772 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -3.771 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: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -150.503164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.503164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.606097 (E_RNA) where: Base-Base interactions energy: -81.608 where: short stacking energy: -46.091 Base-Backbone interact. energy: -0.110 local terms energy: -68.887822 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -7.772 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -9.974 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: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -251.176377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.176377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.176377 (E_RNA) where: Base-Base interactions energy: -144.996 where: short stacking energy: -87.973 Base-Backbone interact. energy: -0.268 local terms energy: -105.911615 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -24.070 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: 2, replica: 8 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -265.107173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.107173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.107173 (E_RNA) where: Base-Base interactions energy: -161.117 where: short stacking energy: -82.577 Base-Backbone interact. energy: -0.570 local terms energy: -103.420712 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -24.131 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: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -189.860516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.860516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.172065 (E_RNA) where: Base-Base interactions energy: -97.172 where: short stacking energy: -69.988 Base-Backbone interact. energy: -0.161 local terms energy: -93.838751 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -20.766 Dist. restrs. and SS energy: 1.312 (S_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: 9 Temperature: 1.050000 Total energy: -201.457074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.457074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.462776 (E_RNA) where: Base-Base interactions energy: -103.999 where: short stacking energy: -65.657 Base-Backbone interact. energy: -0.496 local terms energy: -96.967440 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -19.983 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: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -174.799858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.799858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.799858 (E_RNA) where: Base-Base interactions energy: -86.812 where: short stacking energy: -56.531 Base-Backbone interact. energy: -1.316 local terms energy: -86.671884 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -13.360 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: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -172.637364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.637364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.641925 (E_RNA) where: Base-Base interactions energy: -103.585 where: short stacking energy: -67.503 Base-Backbone interact. energy: -0.240 local terms energy: -68.816016 where: bonds (distance) C4'-P energy: -13.413 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -13.916 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -10.509 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: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -173.253232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.253232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.288625 (E_RNA) where: Base-Base interactions energy: -99.870 where: short stacking energy: -55.844 Base-Backbone interact. energy: 1.383 local terms energy: -74.802159 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -18.017 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -7.074 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: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -168.046243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.046243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.334866 (E_RNA) where: Base-Base interactions energy: -86.600 where: short stacking energy: -54.169 Base-Backbone interact. energy: -0.246 local terms energy: -81.488873 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: -13.208 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: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -151.171341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.171341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.171341 (E_RNA) where: Base-Base interactions energy: -80.670 where: short stacking energy: -36.852 Base-Backbone interact. energy: -0.201 local terms energy: -70.300578 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -4.495 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: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -146.113662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.113662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.136476 (E_RNA) where: Base-Base interactions energy: -72.992 where: short stacking energy: -44.061 Base-Backbone interact. energy: 0.119 local terms energy: -73.263431 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -6.141 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: 8 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -294.961840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.961840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.961840 (E_RNA) where: Base-Base interactions energy: -182.607 where: short stacking energy: -103.029 Base-Backbone interact. energy: 1.124 local terms energy: -113.479211 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -27.534 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: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -236.651283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.651283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.730546 (E_RNA) where: Base-Base interactions energy: -140.005 where: short stacking energy: -79.951 Base-Backbone interact. energy: -0.411 local terms energy: -96.314473 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -19.352 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: 10 Temperature: 1.000000 Total energy: -205.153887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.153887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.204795 (E_RNA) where: Base-Base interactions energy: -123.686 where: short stacking energy: -80.052 Base-Backbone interact. energy: -0.123 local terms energy: -81.395464 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -14.286 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: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -149.309723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.309723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.268212 (E_RNA) where: Base-Base interactions energy: -84.342 where: short stacking energy: -54.072 Base-Backbone interact. energy: -0.265 local terms energy: -67.661250 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -13.056 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -8.774 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -190.201102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.201102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.212314 (E_RNA) where: Base-Base interactions energy: -102.825 where: short stacking energy: -68.879 Base-Backbone interact. energy: -0.587 local terms energy: -86.800578 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -14.728 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: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -176.947387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.947387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.947387 (E_RNA) where: Base-Base interactions energy: -98.666 where: short stacking energy: -64.495 Base-Backbone interact. energy: -0.090 local terms energy: -78.192047 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -12.342 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -12.459 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: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -178.957423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.957423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.957423 (E_RNA) where: Base-Base interactions energy: -108.414 where: short stacking energy: -62.639 Base-Backbone interact. energy: -0.134 local terms energy: -70.408863 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -14.902 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -9.763 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: 8, replica: 5 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -143.156185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.156185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.156185 (E_RNA) where: Base-Base interactions energy: -67.285 where: short stacking energy: -32.236 Base-Backbone interact. energy: -0.886 local terms energy: -74.985393 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -3.270 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: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -137.987165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.987165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.987165 (E_RNA) where: Base-Base interactions energy: -72.499 where: short stacking energy: -44.635 Base-Backbone interact. energy: -0.083 local terms energy: -65.405373 where: bonds (distance) C4'-P energy: -12.441 bonds (distance) P-C4' energy: -15.581 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -7.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -129.727409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.727409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.746754 (E_RNA) where: Base-Base interactions energy: -70.259 where: short stacking energy: -40.907 Base-Backbone interact. energy: 0.701 local terms energy: -60.187988 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -6.979 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -4.491 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: 11 Temperature: 0.900000 Total energy: -292.819280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.819280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.888365 (E_RNA) where: Base-Base interactions energy: -177.624 where: short stacking energy: -101.149 Base-Backbone interact. energy: -0.117 local terms energy: -115.147296 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -28.530 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: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -247.211018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.211018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.211018 (E_RNA) where: Base-Base interactions energy: -152.418 where: short stacking energy: -84.997 Base-Backbone interact. energy: -0.505 local terms energy: -94.288122 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -15.257 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: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -225.827982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.827982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.831140 (E_RNA) where: Base-Base interactions energy: -124.859 where: short stacking energy: -82.640 Base-Backbone interact. energy: -0.148 local terms energy: -100.824185 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -24.968 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: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -169.483539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.483539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.499021 (E_RNA) where: Base-Base interactions energy: -84.787 where: short stacking energy: -47.054 Base-Backbone interact. energy: -0.412 local terms energy: -84.300263 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -2.621 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: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -163.995274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.995274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.743093 (E_RNA) where: Base-Base interactions energy: -80.948 where: short stacking energy: -62.736 Base-Backbone interact. energy: -0.435 local terms energy: -84.360674 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -17.430 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -166.765455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.765455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.478163 (E_RNA) where: Base-Base interactions energy: -88.187 where: short stacking energy: -40.678 Base-Backbone interact. energy: -0.285 local terms energy: -79.006659 where: bonds (distance) C4'-P energy: -12.241 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -10.259 Dist. restrs. and SS energy: 0.713 (S_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: 11 Temperature: 1.200000 Total energy: -157.137578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.137578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.147565 (E_RNA) where: Base-Base interactions energy: -86.301 where: short stacking energy: -52.704 Base-Backbone interact. energy: -0.107 local terms energy: -70.739280 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -7.895 tors. eta vs tors. theta energy: -8.241 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: 11 Temperature: 1.250000 Total energy: -155.731958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.731958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.798500 (E_RNA) where: Base-Base interactions energy: -83.809 where: short stacking energy: -44.521 Base-Backbone interact. energy: -0.296 local terms energy: -71.693595 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -8.641 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: 5 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -158.161843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.161843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.605675 (E_RNA) where: Base-Base interactions energy: -83.181 where: short stacking energy: -45.983 Base-Backbone interact. energy: -0.412 local terms energy: -75.012240 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -2.773 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: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -142.618326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.618326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.618326 (E_RNA) where: Base-Base interactions energy: -72.544 where: short stacking energy: -45.029 Base-Backbone interact. energy: -0.015 local terms energy: -70.059744 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -5.789 tors. eta vs tors. theta energy: -6.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -292.088880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.088880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.088880 (E_RNA) where: Base-Base interactions energy: -182.702 where: short stacking energy: -103.282 Base-Backbone interact. energy: -0.012 local terms energy: -109.374712 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -26.903 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: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -233.402212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.402212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.402212 (E_RNA) where: Base-Base interactions energy: -139.589 where: short stacking energy: -81.718 Base-Backbone interact. energy: -0.108 local terms energy: -93.705616 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -20.753 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -234.482466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.482466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.585366 (E_RNA) where: Base-Base interactions energy: -142.339 where: short stacking energy: -78.827 Base-Backbone interact. energy: -0.638 local terms energy: -91.608468 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -23.032 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: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -199.011064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.011064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.252160 (E_RNA) where: Base-Base interactions energy: -106.162 where: short stacking energy: -65.030 Base-Backbone interact. energy: 0.251 local terms energy: -93.340930 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -24.130 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: 5, replica: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -171.370307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.370307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.370307 (E_RNA) where: Base-Base interactions energy: -94.019 where: short stacking energy: -47.437 Base-Backbone interact. energy: -0.612 local terms energy: -76.739826 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -6.115 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: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -142.457491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.457491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.596521 (E_RNA) where: Base-Base interactions energy: -66.527 where: short stacking energy: -60.853 Base-Backbone interact. energy: -0.075 local terms energy: -77.994084 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -7.562 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -205.222923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.222923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.257874 (E_RNA) where: Base-Base interactions energy: -121.926 where: short stacking energy: -69.390 Base-Backbone interact. energy: -0.086 local terms energy: -83.245721 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -14.468 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -18.267 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: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -150.773816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.773816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.773816 (E_RNA) where: Base-Base interactions energy: -81.271 where: short stacking energy: -54.417 Base-Backbone interact. energy: -0.464 local terms energy: -69.038727 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -6.490 Dist. restrs. and SS energy: 0.000 (S_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: 12 Temperature: 1.300000 Total energy: -144.679606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.679606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.687188 (E_RNA) where: Base-Base interactions energy: -77.954 where: short stacking energy: -42.536 Base-Backbone interact. energy: -1.605 local terms energy: -65.127798 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -6.466 tors. eta vs tors. theta energy: -2.737 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: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -140.505635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.505635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.587248 (E_RNA) where: Base-Base interactions energy: -74.021 where: short stacking energy: -45.830 Base-Backbone interact. energy: -0.176 local terms energy: -66.389682 where: bonds (distance) C4'-P energy: -12.008 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -13.923 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -12.661 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: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -282.826930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.826930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.835538 (E_RNA) where: Base-Base interactions energy: -180.910 where: short stacking energy: -101.425 Base-Backbone interact. energy: -0.049 local terms energy: -101.876960 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -27.806 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: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -241.794921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.794921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.794921 (E_RNA) where: Base-Base interactions energy: -147.429 where: short stacking energy: -79.067 Base-Backbone interact. energy: -0.083 local terms energy: -94.283234 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -20.863 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -18.594 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: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -249.637871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.637871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.637871 (E_RNA) where: Base-Base interactions energy: -148.721 where: short stacking energy: -87.290 Base-Backbone interact. energy: -0.112 local terms energy: -100.805347 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -26.280 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: 4, replica: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -198.632260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.632260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.637696 (E_RNA) where: Base-Base interactions energy: -108.372 where: short stacking energy: -68.461 Base-Backbone interact. energy: -0.028 local terms energy: -90.237370 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -14.329 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: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -186.801993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.801993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.897034 (E_RNA) where: Base-Base interactions energy: -106.151 where: short stacking energy: -67.196 Base-Backbone interact. energy: -0.216 local terms energy: -80.529866 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -10.293 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: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -201.764237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.764237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.919589 (E_RNA) where: Base-Base interactions energy: -119.246 where: short stacking energy: -54.354 Base-Backbone interact. energy: -0.205 local terms energy: -82.468949 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -14.106 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -11.092 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: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -162.633525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.633525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.633525 (E_RNA) where: Base-Base interactions energy: -86.854 where: short stacking energy: -57.779 Base-Backbone interact. energy: -0.073 local terms energy: -75.706620 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -9.662 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: 8, replica: 5 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -142.801172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.801172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.801172 (E_RNA) where: Base-Base interactions energy: -78.758 where: short stacking energy: -43.950 Base-Backbone interact. energy: -0.035 local terms energy: -64.007335 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -13.516 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -2.243 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: 9, replica: 4 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -148.478006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.478006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.505525 (E_RNA) where: Base-Base interactions energy: -84.796 where: short stacking energy: -50.687 Base-Backbone interact. energy: 1.728 local terms energy: -65.436975 where: bonds (distance) C4'-P energy: -11.256 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -16.385 flat angles P-C4'-P energy: -7.704 tors. eta vs tors. theta energy: -10.226 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: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -133.618589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.618589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.655730 (E_RNA) where: Base-Base interactions energy: -65.752 where: short stacking energy: -37.693 Base-Backbone interact. energy: -0.188 local terms energy: -68.716205 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -8.874 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -7.153 Dist. restrs. and SS energy: 1.037 (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: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -285.506085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.506085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.521033 (E_RNA) where: Base-Base interactions energy: -180.548 where: short stacking energy: -103.091 Base-Backbone interact. energy: -0.005 local terms energy: -104.968385 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -30.357 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: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -254.816575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.816575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.817044 (E_RNA) where: Base-Base interactions energy: -165.610 where: short stacking energy: -91.206 Base-Backbone interact. energy: -0.207 local terms energy: -89.000422 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -22.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -237.497153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.497153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.497153 (E_RNA) where: Base-Base interactions energy: -138.846 where: short stacking energy: -78.766 Base-Backbone interact. energy: -0.060 local terms energy: -98.591135 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -20.491 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: 4, replica: 10 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -195.259072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.259072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.267662 (E_RNA) where: Base-Base interactions energy: -97.561 where: short stacking energy: -61.634 Base-Backbone interact. energy: -0.133 local terms energy: -97.573209 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -17.984 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: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -184.287441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.287441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.287441 (E_RNA) where: Base-Base interactions energy: -94.542 where: short stacking energy: -58.535 Base-Backbone interact. energy: -0.305 local terms energy: -89.440885 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -18.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -177.782357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.782357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.826426 (E_RNA) where: Base-Base interactions energy: -101.387 where: short stacking energy: -52.792 Base-Backbone interact. energy: 0.661 local terms energy: -77.100286 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -11.471 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: 1 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -157.511044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.511044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.516625 (E_RNA) where: Base-Base interactions energy: -77.398 where: short stacking energy: -44.745 Base-Backbone interact. energy: -0.008 local terms energy: -80.110584 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -5.893 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: 14 Temperature: 1.250000 Total energy: -144.917456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.917456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.917456 (E_RNA) where: Base-Base interactions energy: -76.270 where: short stacking energy: -43.006 Base-Backbone interact. energy: 1.105 local terms energy: -69.752488 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -14.319 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -9.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -145.132675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.132675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.192926 (E_RNA) where: Base-Base interactions energy: -83.122 where: short stacking energy: -36.996 Base-Backbone interact. energy: -0.336 local terms energy: -61.734858 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -11.876 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -0.526 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: 14 Temperature: 1.350000 Total energy: -112.984182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.984182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.056885 (E_RNA) where: Base-Base interactions energy: -62.309 where: short stacking energy: -21.150 Base-Backbone interact. energy: -0.216 local terms energy: -50.531931 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -11.469 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: 2.932 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: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -300.478116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.478116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.552595 (E_RNA) where: Base-Base interactions energy: -189.807 where: short stacking energy: -110.555 Base-Backbone interact. energy: -0.002 local terms energy: -110.743283 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -33.169 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: 2, replica: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -255.955944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.955944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.955944 (E_RNA) where: Base-Base interactions energy: -158.318 where: short stacking energy: -88.371 Base-Backbone interact. energy: 0.474 local terms energy: -98.112296 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -22.615 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: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -246.632719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.632719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.632719 (E_RNA) where: Base-Base interactions energy: -144.923 where: short stacking energy: -85.829 Base-Backbone interact. energy: -0.034 local terms energy: -101.676387 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -22.108 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: 4, replica: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -202.743785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.743785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.816004 (E_RNA) where: Base-Base interactions energy: -116.107 where: short stacking energy: -63.520 Base-Backbone interact. energy: -0.266 local terms energy: -86.442988 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -15.036 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: 10 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -196.268786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.268786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.268786 (E_RNA) where: Base-Base interactions energy: -114.727 where: short stacking energy: -69.113 Base-Backbone interact. energy: -0.010 local terms energy: -81.531757 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -17.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -183.902026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.902026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.906644 (E_RNA) where: Base-Base interactions energy: -103.710 where: short stacking energy: -63.865 Base-Backbone interact. energy: -0.148 local terms energy: -80.048195 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -14.802 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -11.927 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: 15 Temperature: 1.200000 Total energy: -156.093824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.093824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.093824 (E_RNA) where: Base-Base interactions energy: -79.500 where: short stacking energy: -45.933 Base-Backbone interact. energy: -0.161 local terms energy: -76.433184 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -8.596 tors. eta vs tors. theta energy: -7.619 Dist. restrs. and SS energy: 0.000 (S_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: 15 Temperature: 1.250000 Total energy: -172.781541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.781541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.781541 (E_RNA) where: Base-Base interactions energy: -92.683 where: short stacking energy: -48.873 Base-Backbone interact. energy: -0.117 local terms energy: -79.981440 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -8.753 tors. eta vs tors. theta energy: -13.239 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: 9, replica: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -149.765108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.765108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.781892 (E_RNA) where: Base-Base interactions energy: -78.796 where: short stacking energy: -43.792 Base-Backbone interact. energy: -0.266 local terms energy: -70.720165 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -6.786 tors. eta vs tors. theta energy: -6.601 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: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -130.204183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.204183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.204183 (E_RNA) where: Base-Base interactions energy: -73.383 where: short stacking energy: -42.219 Base-Backbone interact. energy: 0.417 local terms energy: -57.238023 where: bonds (distance) C4'-P energy: -12.725 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: 1.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -304.341724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.341724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.341724 (E_RNA) where: Base-Base interactions energy: -187.024 where: short stacking energy: -110.585 Base-Backbone interact. energy: -0.046 local terms energy: -117.271588 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -34.945 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: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -249.792312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.792312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.812687 (E_RNA) where: Base-Base interactions energy: -149.862 where: short stacking energy: -76.739 Base-Backbone interact. energy: -0.136 local terms energy: -99.814856 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -17.379 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: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -237.944452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.944452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.956300 (E_RNA) where: Base-Base interactions energy: -142.661 where: short stacking energy: -82.268 Base-Backbone interact. energy: -0.003 local terms energy: -95.292769 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -7.819 tors. eta vs tors. theta energy: -24.217 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: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -199.948203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.948203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.948203 (E_RNA) where: Base-Base interactions energy: -111.468 where: short stacking energy: -74.092 Base-Backbone interact. energy: 1.414 local terms energy: -89.893772 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -8.605 tors. eta vs tors. theta energy: -18.636 Dist. restrs. and SS energy: 0.000 (S_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: 16 Temperature: 1.100000 Total energy: -173.243231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.243231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.338739 (E_RNA) where: Base-Base interactions energy: -82.040 where: short stacking energy: -55.249 Base-Backbone interact. energy: -0.669 local terms energy: -90.629909 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -13.401 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: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -191.671289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.671289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.675873 (E_RNA) where: Base-Base interactions energy: -110.516 where: short stacking energy: -60.540 Base-Backbone interact. energy: -0.288 local terms energy: -80.871392 where: bonds (distance) C4'-P energy: -9.568 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -16.838 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: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -172.100652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.100652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.126919 (E_RNA) where: Base-Base interactions energy: -99.193 where: short stacking energy: -55.565 Base-Backbone interact. energy: -0.176 local terms energy: -72.757785 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -6.565 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: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -162.867636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.867636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.867636 (E_RNA) where: Base-Base interactions energy: -82.374 where: short stacking energy: -47.664 Base-Backbone interact. energy: 0.610 local terms energy: -81.103819 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -6.875 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: 9, replica: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -155.003304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.003304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.003304 (E_RNA) where: Base-Base interactions energy: -78.037 where: short stacking energy: -43.423 Base-Backbone interact. energy: -0.365 local terms energy: -76.601245 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -10.772 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: 10, replica: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -141.657927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.657927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.745584 (E_RNA) where: Base-Base interactions energy: -79.542 where: short stacking energy: -36.116 Base-Backbone interact. energy: -0.009 local terms energy: -62.194772 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -11.658 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -5.091 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: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -300.161968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.161968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.161968 (E_RNA) where: Base-Base interactions energy: -187.570 where: short stacking energy: -107.576 Base-Backbone interact. energy: -0.004 local terms energy: -112.588527 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -27.782 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: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -244.997747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.997747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.085844 (E_RNA) where: Base-Base interactions energy: -151.513 where: short stacking energy: -85.830 Base-Backbone interact. energy: -0.225 local terms energy: -93.347854 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -22.114 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: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -235.139832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.139832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.139832 (E_RNA) where: Base-Base interactions energy: -140.178 where: short stacking energy: -82.729 Base-Backbone interact. energy: 0.645 local terms energy: -95.606318 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -20.093 Dist. restrs. and SS energy: -0.000 (S_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: 17 Temperature: 1.050000 Total energy: -209.008431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.008431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.008431 (E_RNA) where: Base-Base interactions energy: -111.000 where: short stacking energy: -66.297 Base-Backbone interact. energy: -0.032 local terms energy: -97.976461 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -18.090 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: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -171.846485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.846485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.909220 (E_RNA) where: Base-Base interactions energy: -88.893 where: short stacking energy: -61.518 Base-Backbone interact. energy: -0.188 local terms energy: -82.828424 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -12.027 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: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -205.817830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.817830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.823446 (E_RNA) where: Base-Base interactions energy: -122.234 where: short stacking energy: -66.712 Base-Backbone interact. energy: -0.526 local terms energy: -83.064182 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -16.410 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: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -150.842211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.842211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.902666 (E_RNA) where: Base-Base interactions energy: -75.205 where: short stacking energy: -51.421 Base-Backbone interact. energy: -0.200 local terms energy: -75.497719 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -7.301 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: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -138.589405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.589405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.589405 (E_RNA) where: Base-Base interactions energy: -69.121 where: short stacking energy: -43.676 Base-Backbone interact. energy: -0.346 local terms energy: -69.122379 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -2.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -158.849467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.849467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.849467 (E_RNA) where: Base-Base interactions energy: -85.626 where: short stacking energy: -28.267 Base-Backbone interact. energy: 0.409 local terms energy: -73.631871 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -2.727 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: 10, replica: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -134.535667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.535667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.895804 (E_RNA) where: Base-Base interactions energy: -68.541 where: short stacking energy: -44.678 Base-Backbone interact. energy: -0.138 local terms energy: -66.216648 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -7.332 tors. eta vs tors. theta energy: -3.486 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: 1, replica: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -291.229706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.229706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.229706 (E_RNA) where: Base-Base interactions energy: -178.417 where: short stacking energy: -103.061 Base-Backbone interact. energy: -0.056 local terms energy: -112.756445 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -29.553 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: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -259.216801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.216801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.338102 (E_RNA) where: Base-Base interactions energy: -159.663 where: short stacking energy: -86.401 Base-Backbone interact. energy: -0.016 local terms energy: -99.659814 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -24.362 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: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -232.192354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.192354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.214184 (E_RNA) where: Base-Base interactions energy: -143.621 where: short stacking energy: -80.659 Base-Backbone interact. energy: -0.602 local terms energy: -87.991063 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -16.662 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: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -210.837112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.837112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.837112 (E_RNA) where: Base-Base interactions energy: -127.754 where: short stacking energy: -68.283 Base-Backbone interact. energy: -0.274 local terms energy: -82.809519 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -11.797 Dist. restrs. and SS energy: 0.000 (S_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: 18 Temperature: 1.100000 Total energy: -187.214479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.214479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.259583 (E_RNA) where: Base-Base interactions energy: -128.707 where: short stacking energy: -55.710 Base-Backbone interact. energy: 0.007 local terms energy: -58.559357 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -0.270 tors. eta vs tors. theta energy: -8.027 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: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -205.670425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.670425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.698715 (E_RNA) where: Base-Base interactions energy: -120.876 where: short stacking energy: -67.369 Base-Backbone interact. energy: -0.553 local terms energy: -84.269146 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -5.825 tors. eta vs tors. theta energy: -16.232 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: 5 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -145.612794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.612794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.678617 (E_RNA) where: Base-Base interactions energy: -77.440 where: short stacking energy: -49.796 Base-Backbone interact. energy: -0.079 local terms energy: -68.160156 where: bonds (distance) C4'-P energy: -12.768 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -3.390 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: 8, replica: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -138.849723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.849723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.880313 (E_RNA) where: Base-Base interactions energy: -72.635 where: short stacking energy: -37.386 Base-Backbone interact. energy: -0.674 local terms energy: -65.571156 where: bonds (distance) C4'-P energy: -11.776 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -15.219 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -1.670 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: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -135.883215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.883215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.920491 (E_RNA) where: Base-Base interactions energy: -61.587 where: short stacking energy: -35.063 Base-Backbone interact. energy: -0.754 local terms energy: -73.578959 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -2.928 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: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -142.959280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.959280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.959280 (E_RNA) where: Base-Base interactions energy: -83.406 where: short stacking energy: -42.611 Base-Backbone interact. energy: 0.020 local terms energy: -59.572969 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -5.039 tors. eta vs tors. theta energy: -1.057 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: 1, replica: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -294.092094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.092094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.178636 (E_RNA) where: Base-Base interactions energy: -178.740 where: short stacking energy: -100.438 Base-Backbone interact. energy: -0.024 local terms energy: -115.414686 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -31.009 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: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -260.399257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.399257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.399257 (E_RNA) where: Base-Base interactions energy: -157.681 where: short stacking energy: -88.260 Base-Backbone interact. energy: -0.168 local terms energy: -102.549728 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -25.881 Dist. restrs. and SS energy: 0.000 (S_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: 19 Temperature: 1.000000 Total energy: -239.593185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.593185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.595121 (E_RNA) where: Base-Base interactions energy: -132.940 where: short stacking energy: -76.563 Base-Backbone interact. energy: 0.042 local terms energy: -106.696896 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -19.958 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: 10 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -196.139740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.139740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.198156 (E_RNA) where: Base-Base interactions energy: -108.714 where: short stacking energy: -50.962 Base-Backbone interact. energy: -0.900 local terms energy: -86.583940 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -10.790 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: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -207.175886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.175886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.227726 (E_RNA) where: Base-Base interactions energy: -116.619 where: short stacking energy: -64.752 Base-Backbone interact. energy: -0.546 local terms energy: -90.063330 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -16.247 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: 19 Temperature: 1.150000 Total energy: -188.089780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.089780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.118564 (E_RNA) where: Base-Base interactions energy: -101.526 where: short stacking energy: -66.560 Base-Backbone interact. energy: -0.377 local terms energy: -86.215447 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -12.403 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: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -179.087770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.087770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.115933 (E_RNA) where: Base-Base interactions energy: -95.978 where: short stacking energy: -55.574 Base-Backbone interact. energy: 0.152 local terms energy: -83.290370 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -10.791 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: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -145.344714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.344714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.344714 (E_RNA) where: Base-Base interactions energy: -72.904 where: short stacking energy: -38.370 Base-Backbone interact. energy: -0.870 local terms energy: -71.571095 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -0.063 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: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -113.974046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.974046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.245837 (E_RNA) where: Base-Base interactions energy: -56.946 where: short stacking energy: -34.223 Base-Backbone interact. energy: -0.797 local terms energy: -57.503286 where: bonds (distance) C4'-P energy: -13.546 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -10.041 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: -3.055 Dist. restrs. and SS energy: 1.272 (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: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -133.832544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.832544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.832544 (E_RNA) where: Base-Base interactions energy: -71.093 where: short stacking energy: -43.562 Base-Backbone interact. energy: 0.412 local terms energy: -63.151633 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -3.765 tors. eta vs tors. theta energy: -6.071 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: 1, replica: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -293.022917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.022917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.101429 (E_RNA) where: Base-Base interactions energy: -180.986 where: short stacking energy: -105.423 Base-Backbone interact. energy: -0.002 local terms energy: -112.113194 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -33.339 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: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -294.278218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.278218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.278218 (E_RNA) where: Base-Base interactions energy: -182.676 where: short stacking energy: -103.249 Base-Backbone interact. energy: -0.020 local terms energy: -111.582229 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -32.934 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: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -239.297958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.297958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.333336 (E_RNA) where: Base-Base interactions energy: -137.729 where: short stacking energy: -82.177 Base-Backbone interact. energy: -0.201 local terms energy: -101.403915 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -26.967 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: 10 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -218.560796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.560796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.608524 (E_RNA) where: Base-Base interactions energy: -117.258 where: short stacking energy: -78.249 Base-Backbone interact. energy: -0.420 local terms energy: -100.930444 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -21.252 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: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -192.561626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.561626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.624689 (E_RNA) where: Base-Base interactions energy: -102.527 where: short stacking energy: -66.344 Base-Backbone interact. energy: -0.880 local terms energy: -89.217368 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -15.845 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: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -174.997147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.997147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.999577 (E_RNA) where: Base-Base interactions energy: -104.958 where: short stacking energy: -67.243 Base-Backbone interact. energy: -0.246 local terms energy: -69.794930 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -14.598 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -10.247 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: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -163.922947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.922947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.958945 (E_RNA) where: Base-Base interactions energy: -81.978 where: short stacking energy: -51.552 Base-Backbone interact. energy: -0.294 local terms energy: -81.687765 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -8.472 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: 20 Temperature: 1.250000 Total energy: -142.870268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.870268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.997822 (E_RNA) where: Base-Base interactions energy: -67.531 where: short stacking energy: -37.329 Base-Backbone interact. energy: -0.500 local terms energy: -74.966394 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -2.282 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: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -150.607746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.607746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.665116 (E_RNA) where: Base-Base interactions energy: -78.870 where: short stacking energy: -38.170 Base-Backbone interact. energy: -0.354 local terms energy: -71.441427 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -5.215 tors. eta vs tors. theta energy: -7.701 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: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -128.403920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.403920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.594644 (E_RNA) where: Base-Base interactions energy: -68.347 where: short stacking energy: -39.015 Base-Backbone interact. energy: 0.103 local terms energy: -60.349812 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -13.040 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -6.876 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: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -289.661859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.661859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.682820 (E_RNA) where: Base-Base interactions energy: -181.319 where: short stacking energy: -108.140 Base-Backbone interact. energy: -0.002 local terms energy: -108.361914 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -31.049 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: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -276.456894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.456894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.576876 (E_RNA) where: Base-Base interactions energy: -172.104 where: short stacking energy: -96.149 Base-Backbone interact. energy: -0.081 local terms energy: -104.391736 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -31.232 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: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -228.491650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.491650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.516284 (E_RNA) where: Base-Base interactions energy: -133.050 where: short stacking energy: -73.472 Base-Backbone interact. energy: -0.133 local terms energy: -95.332625 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -21.420 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: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -194.008104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.008104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.008104 (E_RNA) where: Base-Base interactions energy: -107.030 where: short stacking energy: -68.486 Base-Backbone interact. energy: -0.104 local terms energy: -86.874469 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -19.351 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: 5, replica: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -196.549064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.549064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.549064 (E_RNA) where: Base-Base interactions energy: -119.844 where: short stacking energy: -53.407 Base-Backbone interact. energy: -0.703 local terms energy: -76.002002 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -12.769 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -9.009 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: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -180.205013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.205013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.205013 (E_RNA) where: Base-Base interactions energy: -97.937 where: short stacking energy: -53.423 Base-Backbone interact. energy: 1.786 local terms energy: -84.053903 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -11.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -190.346962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.346962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.352756 (E_RNA) where: Base-Base interactions energy: -108.134 where: short stacking energy: -64.623 Base-Backbone interact. energy: -0.933 local terms energy: -81.286362 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -14.919 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -15.853 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: 21 Temperature: 1.250000 Total energy: -166.587703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.587703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.587703 (E_RNA) where: Base-Base interactions energy: -79.425 where: short stacking energy: -46.878 Base-Backbone interact. energy: -0.349 local terms energy: -86.813444 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -11.979 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: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -136.843503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.843503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.935344 (E_RNA) where: Base-Base interactions energy: -71.728 where: short stacking energy: -38.503 Base-Backbone interact. energy: 1.541 local terms energy: -66.748087 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -17.628 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: 1.399 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: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -126.100196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.100196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.203255 (E_RNA) where: Base-Base interactions energy: -67.153 where: short stacking energy: -34.485 Base-Backbone interact. energy: -0.267 local terms energy: -58.782791 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -3.589 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: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -273.366700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.366700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.368040 (E_RNA) where: Base-Base interactions energy: -168.144 where: short stacking energy: -95.697 Base-Backbone interact. energy: -0.196 local terms energy: -105.028308 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -28.777 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: 22 Temperature: 0.950000 Total energy: -265.249788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.249788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.249788 (E_RNA) where: Base-Base interactions energy: -170.221 where: short stacking energy: -92.742 Base-Backbone interact. energy: -0.205 local terms energy: -94.824018 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -22.381 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: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -218.930284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.930284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.007579 (E_RNA) where: Base-Base interactions energy: -128.699 where: short stacking energy: -75.140 Base-Backbone interact. energy: -0.511 local terms energy: -89.797730 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -17.789 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: 10 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -197.603979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.603979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.606705 (E_RNA) where: Base-Base interactions energy: -109.270 where: short stacking energy: -67.860 Base-Backbone interact. energy: -0.153 local terms energy: -88.183711 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -15.431 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: 22 Temperature: 1.100000 Total energy: -207.923505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.923505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.955025 (E_RNA) where: Base-Base interactions energy: -120.963 where: short stacking energy: -52.475 Base-Backbone interact. energy: -0.614 local terms energy: -86.377742 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -11.713 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: 22 Temperature: 1.150000 Total energy: -176.955130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.955130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.955130 (E_RNA) where: Base-Base interactions energy: -96.473 where: short stacking energy: -63.995 Base-Backbone interact. energy: -0.024 local terms energy: -80.457525 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -16.391 flat angles P-C4'-P energy: -5.568 tors. eta vs tors. theta energy: -18.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -153.444234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.444234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.470212 (E_RNA) where: Base-Base interactions energy: -83.173 where: short stacking energy: -51.246 Base-Backbone interact. energy: -0.237 local terms energy: -70.060231 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -9.755 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: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -147.345035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.345035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.563776 (E_RNA) where: Base-Base interactions energy: -72.771 where: short stacking energy: -43.532 Base-Backbone interact. energy: -0.246 local terms energy: -74.546732 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -7.439 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: 9, replica: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -146.955051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.955051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.965741 (E_RNA) where: Base-Base interactions energy: -86.819 where: short stacking energy: -41.660 Base-Backbone interact. energy: -0.093 local terms energy: -60.053165 where: bonds (distance) C4'-P energy: -12.668 bonds (distance) P-C4' energy: -13.130 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -1.816 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: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -133.958962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.958962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.073932 (E_RNA) where: Base-Base interactions energy: -64.436 where: short stacking energy: -34.667 Base-Backbone interact. energy: 1.563 local terms energy: -71.201424 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -5.187 tors. eta vs tors. theta energy: -8.425 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: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -278.468921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.468921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.468921 (E_RNA) where: Base-Base interactions energy: -168.744 where: short stacking energy: -94.903 Base-Backbone interact. energy: -0.001 local terms energy: -109.723608 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -27.592 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: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -278.370844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.370844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.523878 (E_RNA) where: Base-Base interactions energy: -175.406 where: short stacking energy: -101.718 Base-Backbone interact. energy: -0.014 local terms energy: -103.104180 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -29.307 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: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -226.061467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.061467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.126741 (E_RNA) where: Base-Base interactions energy: -130.731 where: short stacking energy: -83.371 Base-Backbone interact. energy: -0.153 local terms energy: -95.242312 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -23.461 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: 23 Temperature: 1.050000 Total energy: -235.108688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.108688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.108688 (E_RNA) where: Base-Base interactions energy: -139.571 where: short stacking energy: -71.603 Base-Backbone interact. energy: -0.041 local terms energy: -95.497358 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -24.064 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: 5, replica: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -206.362065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.362065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.367283 (E_RNA) where: Base-Base interactions energy: -116.858 where: short stacking energy: -76.215 Base-Backbone interact. energy: 0.080 local terms energy: -89.589182 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -8.362 tors. eta vs tors. theta energy: -19.439 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: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -185.140214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.140214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.196558 (E_RNA) where: Base-Base interactions energy: -102.544 where: short stacking energy: -68.412 Base-Backbone interact. energy: 0.355 local terms energy: -83.008035 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -19.499 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: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -162.901915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.901915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.981005 (E_RNA) where: Base-Base interactions energy: -84.280 where: short stacking energy: -60.316 Base-Backbone interact. energy: -0.145 local terms energy: -78.555528 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -11.865 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: 23 Temperature: 1.250000 Total energy: -152.544563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.544563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.702984 (E_RNA) where: Base-Base interactions energy: -79.292 where: short stacking energy: -47.410 Base-Backbone interact. energy: -0.350 local terms energy: -73.061351 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -10.508 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: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -147.208255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.208255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.227931 (E_RNA) where: Base-Base interactions energy: -85.511 where: short stacking energy: -46.067 Base-Backbone interact. energy: -0.599 local terms energy: -61.118375 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -11.902 flat angles C4'-P-C4' energy: -14.815 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -9.002 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: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -135.285198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.285198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.336648 (E_RNA) where: Base-Base interactions energy: -61.954 where: short stacking energy: -32.047 Base-Backbone interact. energy: -0.451 local terms energy: -72.931981 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -3.632 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: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -288.487265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.487265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.524029 (E_RNA) where: Base-Base interactions energy: -184.024 where: short stacking energy: -104.088 Base-Backbone interact. energy: -0.003 local terms energy: -104.497288 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -26.976 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: 24 Temperature: 0.950000 Total energy: -282.628894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.628894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.628894 (E_RNA) where: Base-Base interactions energy: -169.183 where: short stacking energy: -98.251 Base-Backbone interact. energy: -0.003 local terms energy: -113.443062 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -27.751 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: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -235.182219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.182219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.194789 (E_RNA) where: Base-Base interactions energy: -136.463 where: short stacking energy: -69.902 Base-Backbone interact. energy: -0.214 local terms energy: -98.517738 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -17.185 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: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -211.553458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.553458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.553458 (E_RNA) where: Base-Base interactions energy: -128.644 where: short stacking energy: -71.359 Base-Backbone interact. energy: -0.193 local terms energy: -82.716220 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -14.683 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: 5, replica: 10 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -188.501316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.501316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.529951 (E_RNA) where: Base-Base interactions energy: -114.099 where: short stacking energy: -68.407 Base-Backbone interact. energy: -0.549 local terms energy: -73.882142 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -1.294 tors. eta vs tors. theta energy: -13.301 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: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -191.078811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.078811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.125136 (E_RNA) where: Base-Base interactions energy: -97.407 where: short stacking energy: -54.582 Base-Backbone interact. energy: -0.098 local terms energy: -93.620194 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -14.730 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: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -163.487379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.487379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.507097 (E_RNA) where: Base-Base interactions energy: -91.976 where: short stacking energy: -60.079 Base-Backbone interact. energy: -0.472 local terms energy: -71.058842 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -5.132 tors. eta vs tors. theta energy: -10.136 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: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -157.966947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.966947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.984592 (E_RNA) where: Base-Base interactions energy: -81.969 where: short stacking energy: -50.023 Base-Backbone interact. energy: -0.408 local terms energy: -75.607941 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -7.199 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: 24 Temperature: 1.300000 Total energy: -133.877306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.877306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.893622 (E_RNA) where: Base-Base interactions energy: -63.588 where: short stacking energy: -38.440 Base-Backbone interact. energy: -0.295 local terms energy: -70.010545 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -6.460 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: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -129.909010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.909010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.938618 (E_RNA) where: Base-Base interactions energy: -69.744 where: short stacking energy: -41.356 Base-Backbone interact. energy: -0.100 local terms energy: -60.093745 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -11.494 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -1.817 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: 25 Temperature: 0.900000 Total energy: -288.016012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.016012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.100311 (E_RNA) where: Base-Base interactions energy: -182.257 where: short stacking energy: -98.672 Base-Backbone interact. energy: -0.003 local terms energy: -105.840687 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -27.534 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: 25 Temperature: 0.950000 Total energy: -273.524083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.524083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.524083 (E_RNA) where: Base-Base interactions energy: -171.814 where: short stacking energy: -95.719 Base-Backbone interact. energy: -0.026 local terms energy: -101.683913 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -24.822 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: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -258.296325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.296325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.321844 (E_RNA) where: Base-Base interactions energy: -159.673 where: short stacking energy: -86.572 Base-Backbone interact. energy: -0.200 local terms energy: -98.448870 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -22.522 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: 25 Temperature: 1.050000 Total energy: -221.991653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.991653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.009432 (E_RNA) where: Base-Base interactions energy: -128.775 where: short stacking energy: -68.723 Base-Backbone interact. energy: -0.777 local terms energy: -92.456847 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -17.614 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: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -189.911719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.911719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.947018 (E_RNA) where: Base-Base interactions energy: -105.183 where: short stacking energy: -64.823 Base-Backbone interact. energy: -0.042 local terms energy: -84.721978 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -11.246 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -16.601 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: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -186.236028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.236028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.341023 (E_RNA) where: Base-Base interactions energy: -101.990 where: short stacking energy: -73.399 Base-Backbone interact. energy: -0.653 local terms energy: -83.698101 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -8.740 tors. eta vs tors. theta energy: -16.247 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: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -159.979397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.979397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.979397 (E_RNA) where: Base-Base interactions energy: -80.448 where: short stacking energy: -49.468 Base-Backbone interact. energy: -0.115 local terms energy: -79.416137 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -13.232 Dist. restrs. and SS energy: 0.000 (S_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: 25 Temperature: 1.250000 Total energy: -161.013864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.013864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.013864 (E_RNA) where: Base-Base interactions energy: -95.184 where: short stacking energy: -46.731 Base-Backbone interact. energy: 1.223 local terms energy: -67.053479 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -14.421 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -6.780 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: 9, replica: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -139.723805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.723805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.723805 (E_RNA) where: Base-Base interactions energy: -63.708 where: short stacking energy: -32.628 Base-Backbone interact. energy: -0.025 local terms energy: -75.991463 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -7.155 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: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -143.426567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.426567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.426567 (E_RNA) where: Base-Base interactions energy: -81.091 where: short stacking energy: -52.722 Base-Backbone interact. energy: 1.118 local terms energy: -63.453757 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -15.736 flat angles C4'-P-C4' energy: -11.891 flat angles P-C4'-P energy: -8.150 tors. eta vs tors. theta energy: -8.232 Dist. restrs. and SS energy: 0.000 (S_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: 26 Temperature: 0.900000 Total energy: -289.293265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.293265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.293265 (E_RNA) where: Base-Base interactions energy: -176.582 where: short stacking energy: -99.961 Base-Backbone interact. energy: -0.007 local terms energy: -112.704388 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -30.666 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: 2, replica: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -287.299917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.299917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.299917 (E_RNA) where: Base-Base interactions energy: -175.672 where: short stacking energy: -95.668 Base-Backbone interact. energy: -0.128 local terms energy: -111.499576 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -20.206 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -29.960 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: 3, replica: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -237.728923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.728923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.742928 (E_RNA) where: Base-Base interactions energy: -137.032 where: short stacking energy: -73.967 Base-Backbone interact. energy: -0.213 local terms energy: -100.498293 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -19.800 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: 26 Temperature: 1.050000 Total energy: -260.732541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.732541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.880280 (E_RNA) where: Base-Base interactions energy: -160.836 where: short stacking energy: -88.279 Base-Backbone interact. energy: -0.180 local terms energy: -99.864348 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -26.267 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: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -185.561051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.561051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.561051 (E_RNA) where: Base-Base interactions energy: -97.784 where: short stacking energy: -51.699 Base-Backbone interact. energy: -0.124 local terms energy: -87.652894 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -10.358 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: 6, replica: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -163.324847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.324847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.348975 (E_RNA) where: Base-Base interactions energy: -84.237 where: short stacking energy: -55.786 Base-Backbone interact. energy: -0.195 local terms energy: -78.916828 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -8.740 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: 26 Temperature: 1.200000 Total energy: -167.764998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.764998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.829338 (E_RNA) where: Base-Base interactions energy: -83.596 where: short stacking energy: -41.707 Base-Backbone interact. energy: -0.126 local terms energy: -84.107501 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -13.138 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: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -148.021635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.021635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.021635 (E_RNA) where: Base-Base interactions energy: -79.185 where: short stacking energy: -42.189 Base-Backbone interact. energy: -0.275 local terms energy: -68.561471 where: bonds (distance) C4'-P energy: -14.489 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -8.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -137.655783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.655783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.655783 (E_RNA) where: Base-Base interactions energy: -72.250 where: short stacking energy: -40.503 Base-Backbone interact. energy: 1.137 local terms energy: -66.542303 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -2.129 Dist. restrs. and SS energy: 0.000 (S_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: 26 Temperature: 1.350000 Total energy: -142.933400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.933400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.156416 (E_RNA) where: Base-Base interactions energy: -73.425 where: short stacking energy: -43.042 Base-Backbone interact. energy: -0.239 local terms energy: -69.492841 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -6.487 tors. eta vs tors. theta energy: -6.415 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: 1, replica: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -273.996699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.996699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.996699 (E_RNA) where: Base-Base interactions energy: -172.871 where: short stacking energy: -92.140 Base-Backbone interact. energy: -0.010 local terms energy: -101.115621 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -23.772 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: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -300.436275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.436275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.458704 (E_RNA) where: Base-Base interactions energy: -189.917 where: short stacking energy: -107.523 Base-Backbone interact. energy: -0.002 local terms energy: -110.539729 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -32.134 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: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -237.092880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.092880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.124493 (E_RNA) where: Base-Base interactions energy: -141.370 where: short stacking energy: -86.417 Base-Backbone interact. energy: -0.016 local terms energy: -95.738888 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -23.370 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: 27 Temperature: 1.050000 Total energy: -267.539953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.539953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.539953 (E_RNA) where: Base-Base interactions energy: -170.439 where: short stacking energy: -90.002 Base-Backbone interact. energy: 0.008 local terms energy: -97.109043 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -22.313 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: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -182.957934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.957934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.957934 (E_RNA) where: Base-Base interactions energy: -98.811 where: short stacking energy: -64.712 Base-Backbone interact. energy: -0.314 local terms energy: -83.832303 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -14.629 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: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -159.548283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.548283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.548283 (E_RNA) where: Base-Base interactions energy: -75.200 where: short stacking energy: -47.354 Base-Backbone interact. energy: -0.066 local terms energy: -84.282600 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -9.905 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: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -164.370304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.370304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.370304 (E_RNA) where: Base-Base interactions energy: -95.727 where: short stacking energy: -54.372 Base-Backbone interact. energy: -0.118 local terms energy: -68.525977 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -6.438 tors. eta vs tors. theta energy: -12.714 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: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -144.119180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.119180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.125217 (E_RNA) where: Base-Base interactions energy: -84.012 where: short stacking energy: -39.473 Base-Backbone interact. energy: -0.873 local terms energy: -59.240896 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -6.447 tors. eta vs tors. theta energy: -0.548 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: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -152.540398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.540398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.625537 (E_RNA) where: Base-Base interactions energy: -80.293 where: short stacking energy: -44.949 Base-Backbone interact. energy: -0.662 local terms energy: -71.670445 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -11.464 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: 10, replica: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -128.493933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.493933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.493933 (E_RNA) where: Base-Base interactions energy: -56.749 where: short stacking energy: -31.016 Base-Backbone interact. energy: -0.164 local terms energy: -71.581781 where: bonds (distance) C4'-P energy: -9.843 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -7.896 Dist. restrs. and SS energy: 0.000 (S_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: 28 Temperature: 0.900000 Total energy: -282.390049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.390049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.390049 (E_RNA) where: Base-Base interactions energy: -180.384 where: short stacking energy: -104.075 Base-Backbone interact. energy: 0.551 local terms energy: -102.557313 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -29.823 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: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -277.994087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.994087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.053011 (E_RNA) where: Base-Base interactions energy: -174.323 where: short stacking energy: -95.415 Base-Backbone interact. energy: 0.983 local terms energy: -104.713160 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -31.064 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: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -258.201510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.201510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.308069 (E_RNA) where: Base-Base interactions energy: -160.281 where: short stacking energy: -90.098 Base-Backbone interact. energy: -0.023 local terms energy: -98.004506 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -22.122 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: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -197.308145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.308145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.308145 (E_RNA) where: Base-Base interactions energy: -104.305 where: short stacking energy: -61.038 Base-Backbone interact. energy: -0.153 local terms energy: -92.850295 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -14.751 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: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -184.436477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.436477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.436477 (E_RNA) where: Base-Base interactions energy: -107.854 where: short stacking energy: -64.029 Base-Backbone interact. energy: -0.119 local terms energy: -76.463434 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -18.658 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: -13.256 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: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -171.869929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.869929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.298002 (E_RNA) where: Base-Base interactions energy: -90.075 where: short stacking energy: -55.134 Base-Backbone interact. energy: 0.640 local terms energy: -82.862429 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -9.684 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: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -150.830839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.830839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.830839 (E_RNA) where: Base-Base interactions energy: -85.175 where: short stacking energy: -51.489 Base-Backbone interact. energy: -0.346 local terms energy: -65.309571 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -10.384 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -6.749 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: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -150.117020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.117020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.117020 (E_RNA) where: Base-Base interactions energy: -76.302 where: short stacking energy: -45.481 Base-Backbone interact. energy: -0.279 local terms energy: -73.536799 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -7.193 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: 9, replica: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -142.014059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.014059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.014059 (E_RNA) where: Base-Base interactions energy: -71.675 where: short stacking energy: -41.629 Base-Backbone interact. energy: -0.320 local terms energy: -70.019277 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -9.451 tors. eta vs tors. theta energy: -6.431 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: 10, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -130.842747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.842747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.842747 (E_RNA) where: Base-Base interactions energy: -65.363 where: short stacking energy: -34.577 Base-Backbone interact. energy: -0.248 local terms energy: -65.232154 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -16.531 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -2.927 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: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -273.323184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.323184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.409630 (E_RNA) where: Base-Base interactions energy: -171.241 where: short stacking energy: -86.880 Base-Backbone interact. energy: -0.099 local terms energy: -102.069529 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -22.654 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: 29 Temperature: 0.950000 Total energy: -283.114167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.114167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.127863 (E_RNA) where: Base-Base interactions energy: -174.226 where: short stacking energy: -101.650 Base-Backbone interact. energy: -0.018 local terms energy: -108.883158 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -27.943 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: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -253.674450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.674450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.674450 (E_RNA) where: Base-Base interactions energy: -157.694 where: short stacking energy: -82.368 Base-Backbone interact. energy: -0.468 local terms energy: -95.513052 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -17.560 Dist. restrs. and SS energy: 0.000 (S_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: 29 Temperature: 1.050000 Total energy: -196.318337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.318337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.326532 (E_RNA) where: Base-Base interactions energy: -109.127 where: short stacking energy: -66.527 Base-Backbone interact. energy: -0.372 local terms energy: -86.827600 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -11.908 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: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -159.596238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.596238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.596238 (E_RNA) where: Base-Base interactions energy: -89.238 where: short stacking energy: -58.363 Base-Backbone interact. energy: -0.161 local terms energy: -70.197464 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -14.251 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -7.908 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: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -174.684900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.684900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.707246 (E_RNA) where: Base-Base interactions energy: -90.440 where: short stacking energy: -51.519 Base-Backbone interact. energy: -0.140 local terms energy: -84.127213 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -12.227 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: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -168.042877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.042877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.075269 (E_RNA) where: Base-Base interactions energy: -99.961 where: short stacking energy: -55.802 Base-Backbone interact. energy: -0.678 local terms energy: -67.435678 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -13.735 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -10.998 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: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -148.840807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.840807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.090540 (E_RNA) where: Base-Base interactions energy: -74.486 where: short stacking energy: -43.681 Base-Backbone interact. energy: 0.684 local terms energy: -75.288498 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -18.919 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -7.367 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: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -158.701228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.701228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.814525 (E_RNA) where: Base-Base interactions energy: -90.569 where: short stacking energy: -40.549 Base-Backbone interact. energy: 0.832 local terms energy: -69.077682 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -9.497 tors. eta vs tors. theta energy: -5.246 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: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -125.638284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.638284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.758254 (E_RNA) where: Base-Base interactions energy: -71.594 where: short stacking energy: -40.246 Base-Backbone interact. energy: -0.456 local terms energy: -53.709053 where: bonds (distance) C4'-P energy: -6.462 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -16.079 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -0.655 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: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -286.304156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.304156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.367997 (E_RNA) where: Base-Base interactions energy: -178.208 where: short stacking energy: -97.827 Base-Backbone interact. energy: 0.036 local terms energy: -108.196267 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -28.854 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: 30 Temperature: 0.950000 Total energy: -286.297182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.297182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.297182 (E_RNA) where: Base-Base interactions energy: -178.738 where: short stacking energy: -101.803 Base-Backbone interact. energy: -0.005 local terms energy: -107.554435 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -30.513 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: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -273.828111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.828111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.828111 (E_RNA) where: Base-Base interactions energy: -167.022 where: short stacking energy: -90.350 Base-Backbone interact. energy: -0.142 local terms energy: -106.663915 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -24.871 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: 4, replica: 9 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -198.420261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.420261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.436272 (E_RNA) where: Base-Base interactions energy: -110.301 where: short stacking energy: -70.041 Base-Backbone interact. energy: -0.417 local terms energy: -87.718481 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -17.811 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: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -187.808022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.808022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.847779 (E_RNA) where: Base-Base interactions energy: -96.545 where: short stacking energy: -60.119 Base-Backbone interact. energy: -0.479 local terms energy: -90.823313 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -15.433 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: 2 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -162.887039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.887039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.933616 (E_RNA) where: Base-Base interactions energy: -86.885 where: short stacking energy: -56.683 Base-Backbone interact. energy: -0.464 local terms energy: -75.585264 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -12.755 flat angles P-C4'-P energy: -7.875 tors. eta vs tors. theta energy: -16.119 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: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -177.739301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.739301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.916104 (E_RNA) where: Base-Base interactions energy: -101.181 where: short stacking energy: -69.960 Base-Backbone interact. energy: -0.755 local terms energy: -75.980338 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -12.536 flat angles P-C4'-P energy: -7.464 tors. eta vs tors. theta energy: -13.211 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: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -140.800020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.800020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.939070 (E_RNA) where: Base-Base interactions energy: -70.358 where: short stacking energy: -44.982 Base-Backbone interact. energy: -0.462 local terms energy: -70.118219 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -12.982 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -5.751 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: 9, replica: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -133.427784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.427784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.427784 (E_RNA) where: Base-Base interactions energy: -64.547 where: short stacking energy: -32.663 Base-Backbone interact. energy: -0.187 local terms energy: -68.693806 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: 0.371 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: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -138.913402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.913402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.194644 (E_RNA) where: Base-Base interactions energy: -63.708 where: short stacking energy: -36.883 Base-Backbone interact. energy: 0.907 local terms energy: -76.394482 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -7.575 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: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -280.641391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.641391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.641391 (E_RNA) where: Base-Base interactions energy: -170.079 where: short stacking energy: -98.165 Base-Backbone interact. energy: -0.002 local terms energy: -110.560916 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -27.836 Dist. restrs. and SS energy: 0.000 (S_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: 31 Temperature: 0.950000 Total energy: -286.630334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.630334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.630334 (E_RNA) where: Base-Base interactions energy: -171.267 where: short stacking energy: -98.820 Base-Backbone interact. energy: -0.015 local terms energy: -115.348590 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -29.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -264.932263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.932263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.951128 (E_RNA) where: Base-Base interactions energy: -162.387 where: short stacking energy: -80.549 Base-Backbone interact. energy: -0.255 local terms energy: -102.308713 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -25.458 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: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -179.684692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.684692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.827317 (E_RNA) where: Base-Base interactions energy: -94.166 where: short stacking energy: -67.306 Base-Backbone interact. energy: -0.052 local terms energy: -85.609770 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -16.153 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: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -178.832947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.832947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.832947 (E_RNA) where: Base-Base interactions energy: -97.642 where: short stacking energy: -58.859 Base-Backbone interact. energy: -0.765 local terms energy: -80.425534 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -13.587 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -13.231 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: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -185.629717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.629717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.667496 (E_RNA) where: Base-Base interactions energy: -111.575 where: short stacking energy: -60.795 Base-Backbone interact. energy: 1.426 local terms energy: -75.518482 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -11.304 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: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -162.169879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.169879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.227887 (E_RNA) where: Base-Base interactions energy: -92.534 where: short stacking energy: -51.288 Base-Backbone interact. energy: 0.271 local terms energy: -69.964767 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -6.396 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: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -152.226564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.226564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.226564 (E_RNA) where: Base-Base interactions energy: -72.460 where: short stacking energy: -43.236 Base-Backbone interact. energy: 2.182 local terms energy: -81.948756 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -9.798 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: 9, replica: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -142.284563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.284563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.375027 (E_RNA) where: Base-Base interactions energy: -78.209 where: short stacking energy: -51.051 Base-Backbone interact. energy: -0.943 local terms energy: -63.222569 where: bonds (distance) C4'-P energy: -11.849 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -3.833 tors. eta vs tors. theta energy: -10.960 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: 31 Temperature: 1.350000 Total energy: -140.014838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.014838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.129380 (E_RNA) where: Base-Base interactions energy: -71.419 where: short stacking energy: -40.094 Base-Backbone interact. energy: 0.602 local terms energy: -69.312726 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -17.550 flat angles P-C4'-P energy: -3.203 tors. eta vs tors. theta energy: -8.833 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: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -290.404427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.404427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.414186 (E_RNA) where: Base-Base interactions energy: -180.013 where: short stacking energy: -105.675 Base-Backbone interact. energy: -0.016 local terms energy: -110.384739 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -29.898 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: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -281.195361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.195361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.357290 (E_RNA) where: Base-Base interactions energy: -170.666 where: short stacking energy: -95.839 Base-Backbone interact. energy: -0.324 local terms energy: -110.366731 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -29.098 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: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -283.039889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.039889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.062386 (E_RNA) where: Base-Base interactions energy: -177.092 where: short stacking energy: -88.711 Base-Backbone interact. energy: -0.002 local terms energy: -105.967941 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -29.021 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: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -188.138163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.138163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.172936 (E_RNA) where: Base-Base interactions energy: -99.984 where: short stacking energy: -68.334 Base-Backbone interact. energy: -0.044 local terms energy: -88.145505 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -15.293 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: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -188.228421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.228421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.228421 (E_RNA) where: Base-Base interactions energy: -102.819 where: short stacking energy: -43.052 Base-Backbone interact. energy: -0.196 local terms energy: -85.213141 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -10.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -163.313148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.313148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.313148 (E_RNA) where: Base-Base interactions energy: -92.057 where: short stacking energy: -58.475 Base-Backbone interact. energy: -0.217 local terms energy: -71.038474 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -8.416 tors. eta vs tors. theta energy: -7.996 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: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -169.853576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.853576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.902223 (E_RNA) where: Base-Base interactions energy: -81.981 where: short stacking energy: -56.281 Base-Backbone interact. energy: 0.072 local terms energy: -87.993357 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -12.468 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: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -143.165850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.165850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.177452 (E_RNA) where: Base-Base interactions energy: -68.744 where: short stacking energy: -48.097 Base-Backbone interact. energy: -0.100 local terms energy: -74.333298 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -9.724 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: 32 Temperature: 1.300000 Total energy: -134.367664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.367664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.392173 (E_RNA) where: Base-Base interactions energy: -77.291 where: short stacking energy: -49.540 Base-Backbone interact. energy: -0.537 local terms energy: -56.564082 where: bonds (distance) C4'-P energy: -12.384 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -10.732 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -7.710 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: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -131.293352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.293352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.296691 (E_RNA) where: Base-Base interactions energy: -65.332 where: short stacking energy: -38.698 Base-Backbone interact. energy: -0.464 local terms energy: -65.499864 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -7.949 tors. eta vs tors. theta energy: -0.773 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: 33 Temperature: 0.900000 Total energy: -294.482585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.482585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.504988 (E_RNA) where: Base-Base interactions energy: -180.111 where: short stacking energy: -105.858 Base-Backbone interact. energy: -0.030 local terms energy: -114.363933 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -32.386 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: 33 Temperature: 0.950000 Total energy: -279.253358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.253358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.253358 (E_RNA) where: Base-Base interactions energy: -168.319 where: short stacking energy: -97.436 Base-Backbone interact. energy: -0.220 local terms energy: -110.714204 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -29.079 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: 8 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -273.863891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.863891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.872223 (E_RNA) where: Base-Base interactions energy: -173.120 where: short stacking energy: -100.194 Base-Backbone interact. energy: -0.007 local terms energy: -100.744938 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -28.937 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: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -192.896893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.896893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.896893 (E_RNA) where: Base-Base interactions energy: -109.797 where: short stacking energy: -75.590 Base-Backbone interact. energy: 0.238 local terms energy: -83.338149 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -6.095 tors. eta vs tors. theta energy: -15.828 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: 5, replica: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -190.305078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.305078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.370019 (E_RNA) where: Base-Base interactions energy: -110.098 where: short stacking energy: -56.588 Base-Backbone interact. energy: -0.625 local terms energy: -79.646611 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -8.390 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: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -175.935102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.935102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.935102 (E_RNA) where: Base-Base interactions energy: -90.522 where: short stacking energy: -57.416 Base-Backbone interact. energy: 0.726 local terms energy: -86.138244 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -14.399 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: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -154.666111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.666111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.681734 (E_RNA) where: Base-Base interactions energy: -78.720 where: short stacking energy: -42.940 Base-Backbone interact. energy: -0.472 local terms energy: -75.489433 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -3.584 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: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -146.802683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.802683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.128951 (E_RNA) where: Base-Base interactions energy: -70.607 where: short stacking energy: -44.037 Base-Backbone interact. energy: 0.015 local terms energy: -76.536139 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -13.420 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -8.394 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: 33 Temperature: 1.300000 Total energy: -148.746387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.746387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.746387 (E_RNA) where: Base-Base interactions energy: -79.792 where: short stacking energy: -35.928 Base-Backbone interact. energy: -0.517 local terms energy: -68.437526 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -14.200 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -4.191 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -151.441636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.441636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.478310 (E_RNA) where: Base-Base interactions energy: -72.894 where: short stacking energy: -37.674 Base-Backbone interact. energy: -0.312 local terms energy: -78.272002 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -8.825 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: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -289.054707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.054707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.054707 (E_RNA) where: Base-Base interactions energy: -187.005 where: short stacking energy: -101.835 Base-Backbone interact. energy: -0.094 local terms energy: -101.955845 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -28.913 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: 34 Temperature: 0.950000 Total energy: -272.289725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.289725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.289725 (E_RNA) where: Base-Base interactions energy: -164.351 where: short stacking energy: -86.550 Base-Backbone interact. energy: -0.468 local terms energy: -107.470953 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -26.513 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: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -297.918987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.918987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.918987 (E_RNA) where: Base-Base interactions energy: -187.400 where: short stacking energy: -102.600 Base-Backbone interact. energy: -0.161 local terms energy: -110.357915 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -28.339 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: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -200.578988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.578988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.599768 (E_RNA) where: Base-Base interactions energy: -102.263 where: short stacking energy: -69.483 Base-Backbone interact. energy: -0.201 local terms energy: -98.135469 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -20.687 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: 34 Temperature: 1.100000 Total energy: -192.826467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.826467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.827730 (E_RNA) where: Base-Base interactions energy: -112.760 where: short stacking energy: -72.997 Base-Backbone interact. energy: -0.260 local terms energy: -79.807246 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -13.878 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -15.220 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: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -186.283035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.283035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.316697 (E_RNA) where: Base-Base interactions energy: -105.833 where: short stacking energy: -63.232 Base-Backbone interact. energy: -0.859 local terms energy: -79.625266 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -11.629 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: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -157.720732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.720732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.720732 (E_RNA) where: Base-Base interactions energy: -78.537 where: short stacking energy: -45.506 Base-Backbone interact. energy: 0.505 local terms energy: -79.689278 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -12.193 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: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -147.567912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.567912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.570566 (E_RNA) where: Base-Base interactions energy: -71.865 where: short stacking energy: -42.202 Base-Backbone interact. energy: -0.526 local terms energy: -75.180090 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -4.352 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: 34 Temperature: 1.300000 Total energy: -151.752710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.752710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.815919 (E_RNA) where: Base-Base interactions energy: -78.251 where: short stacking energy: -47.604 Base-Backbone interact. energy: -0.040 local terms energy: -73.524278 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -6.902 tors. eta vs tors. theta energy: -10.423 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: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -163.692639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.692639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.347396 (E_RNA) where: Base-Base interactions energy: -88.802 where: short stacking energy: -58.442 Base-Backbone interact. energy: -0.116 local terms energy: -75.429337 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -12.723 Dist. restrs. and SS energy: 0.655 (S_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: 35 Temperature: 0.900000 Total energy: -282.058015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.058015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.067777 (E_RNA) where: Base-Base interactions energy: -174.394 where: short stacking energy: -95.491 Base-Backbone interact. energy: -0.174 local terms energy: -107.499550 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -22.976 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: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -272.430256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.430256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.430256 (E_RNA) where: Base-Base interactions energy: -163.099 where: short stacking energy: -91.791 Base-Backbone interact. energy: -0.006 local terms energy: -109.325870 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -28.251 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: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -263.878801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.878801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.931349 (E_RNA) where: Base-Base interactions energy: -165.304 where: short stacking energy: -91.857 Base-Backbone interact. energy: -0.188 local terms energy: -98.438555 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -25.466 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: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -216.257983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.257983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.264408 (E_RNA) where: Base-Base interactions energy: -124.210 where: short stacking energy: -76.906 Base-Backbone interact. energy: -0.028 local terms energy: -92.026038 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -19.327 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -19.674 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: 35 Temperature: 1.100000 Total energy: -171.352900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.352900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.352900 (E_RNA) where: Base-Base interactions energy: -91.027 where: short stacking energy: -55.587 Base-Backbone interact. energy: 0.271 local terms energy: -80.597048 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -10.006 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: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -177.839907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.839907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.839907 (E_RNA) where: Base-Base interactions energy: -93.379 where: short stacking energy: -56.872 Base-Backbone interact. energy: -0.266 local terms energy: -84.194305 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -13.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -166.672330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.672330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.908268 (E_RNA) where: Base-Base interactions energy: -88.696 where: short stacking energy: -39.333 Base-Backbone interact. energy: -0.152 local terms energy: -78.059772 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -1.418 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: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -154.427425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.427425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.489323 (E_RNA) where: Base-Base interactions energy: -88.143 where: short stacking energy: -48.652 Base-Backbone interact. energy: -0.264 local terms energy: -66.081863 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -14.396 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -5.668 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: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -173.923510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.923510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.923510 (E_RNA) where: Base-Base interactions energy: -94.409 where: short stacking energy: -48.193 Base-Backbone interact. energy: -0.124 local terms energy: -79.390284 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -9.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -148.532027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.532027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.560954 (E_RNA) where: Base-Base interactions energy: -83.356 where: short stacking energy: -48.814 Base-Backbone interact. energy: -0.044 local terms energy: -65.161101 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -2.225 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: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -298.243695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.243695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.243695 (E_RNA) where: Base-Base interactions energy: -184.625 where: short stacking energy: -110.236 Base-Backbone interact. energy: -0.007 local terms energy: -113.610896 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -33.152 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: 2, replica: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -265.101941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.101941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.118228 (E_RNA) where: Base-Base interactions energy: -159.600 where: short stacking energy: -80.865 Base-Backbone interact. energy: -0.168 local terms energy: -105.350149 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -21.733 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: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -269.500807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.500807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.521529 (E_RNA) where: Base-Base interactions energy: -166.044 where: short stacking energy: -88.391 Base-Backbone interact. energy: -0.029 local terms energy: -103.449031 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -25.589 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: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -203.967419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.967419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.008330 (E_RNA) where: Base-Base interactions energy: -109.923 where: short stacking energy: -73.488 Base-Backbone interact. energy: -0.399 local terms energy: -93.686838 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -22.455 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: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -188.647878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.647878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.647878 (E_RNA) where: Base-Base interactions energy: -106.189 where: short stacking energy: -60.331 Base-Backbone interact. energy: -0.224 local terms energy: -82.235300 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -9.296 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: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -214.359170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.359170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.671795 (E_RNA) where: Base-Base interactions energy: -120.844 where: short stacking energy: -73.029 Base-Backbone interact. energy: -0.071 local terms energy: -93.756742 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -15.176 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -21.797 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: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -175.864542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.864542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.864542 (E_RNA) where: Base-Base interactions energy: -98.711 where: short stacking energy: -56.270 Base-Backbone interact. energy: -0.047 local terms energy: -77.106380 where: bonds (distance) C4'-P energy: -14.920 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -13.890 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -12.687 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: 8, replica: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -160.931998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.931998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.931998 (E_RNA) where: Base-Base interactions energy: -83.676 where: short stacking energy: -43.913 Base-Backbone interact. energy: 0.131 local terms energy: -77.386971 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -9.031 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: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -136.544708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.544708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.544708 (E_RNA) where: Base-Base interactions energy: -73.465 where: short stacking energy: -40.145 Base-Backbone interact. energy: -0.324 local terms energy: -62.756035 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -13.918 flat angles P-C4'-P energy: -5.104 tors. eta vs tors. theta energy: -5.182 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -146.285616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.285616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.285616 (E_RNA) where: Base-Base interactions energy: -75.277 where: short stacking energy: -44.925 Base-Backbone interact. energy: 0.262 local terms energy: -71.270658 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -5.261 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: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -292.721704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.721704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.721704 (E_RNA) where: Base-Base interactions energy: -181.621 where: short stacking energy: -106.257 Base-Backbone interact. energy: -0.003 local terms energy: -111.097214 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -30.537 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: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -285.169742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.169742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.169742 (E_RNA) where: Base-Base interactions energy: -178.121 where: short stacking energy: -95.299 Base-Backbone interact. energy: -0.003 local terms energy: -107.045051 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -29.509 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: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -253.832422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.832422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.860969 (E_RNA) where: Base-Base interactions energy: -152.876 where: short stacking energy: -82.596 Base-Backbone interact. energy: -0.216 local terms energy: -100.769205 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -23.672 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: 37 Temperature: 1.050000 Total energy: -229.372442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.372442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.372442 (E_RNA) where: Base-Base interactions energy: -133.848 where: short stacking energy: -77.101 Base-Backbone interact. energy: -0.698 local terms energy: -94.826053 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -16.937 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: 5, replica: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -190.460791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.460791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.472448 (E_RNA) where: Base-Base interactions energy: -107.144 where: short stacking energy: -62.346 Base-Backbone interact. energy: -0.468 local terms energy: -82.859919 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -10.741 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: 37 Temperature: 1.150000 Total energy: -166.927182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.927182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.117698 (E_RNA) where: Base-Base interactions energy: -84.361 where: short stacking energy: -56.343 Base-Backbone interact. energy: -0.162 local terms energy: -82.594447 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -13.102 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: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -151.498931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.498931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.858369 (E_RNA) where: Base-Base interactions energy: -84.740 where: short stacking energy: -51.869 Base-Backbone interact. energy: 0.873 local terms energy: -67.991198 where: bonds (distance) C4'-P energy: -11.649 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -6.168 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: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -154.956285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.956285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.956285 (E_RNA) where: Base-Base interactions energy: -77.359 where: short stacking energy: -46.148 Base-Backbone interact. energy: -0.609 local terms energy: -76.987710 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -10.181 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: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -146.349923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.349923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.467027 (E_RNA) where: Base-Base interactions energy: -74.371 where: short stacking energy: -41.194 Base-Backbone interact. energy: -0.738 local terms energy: -71.358545 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -6.554 tors. eta vs tors. theta energy: -5.479 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: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -154.526129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.526129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.526129 (E_RNA) where: Base-Base interactions energy: -86.978 where: short stacking energy: -38.023 Base-Backbone interact. energy: -0.144 local terms energy: -67.404538 where: bonds (distance) C4'-P energy: -10.158 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -5.846 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: 1, replica: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -295.391658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.391658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.408544 (E_RNA) where: Base-Base interactions energy: -187.493 where: short stacking energy: -108.246 Base-Backbone interact. energy: -0.015 local terms energy: -107.900368 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -33.197 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: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -286.480210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.480210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.486402 (E_RNA) where: Base-Base interactions energy: -175.091 where: short stacking energy: -91.295 Base-Backbone interact. energy: -0.107 local terms energy: -111.288985 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -28.106 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: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -267.558851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.558851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.558851 (E_RNA) where: Base-Base interactions energy: -166.906 where: short stacking energy: -89.859 Base-Backbone interact. energy: 0.924 local terms energy: -101.576244 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -15.956 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: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -204.196330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.196330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.196330 (E_RNA) where: Base-Base interactions energy: -120.377 where: short stacking energy: -76.111 Base-Backbone interact. energy: -0.284 local terms energy: -83.535389 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -9.518 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: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -196.409628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.409628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.472485 (E_RNA) where: Base-Base interactions energy: -107.761 where: short stacking energy: -68.783 Base-Backbone interact. energy: -0.058 local terms energy: -88.653401 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -21.208 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: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -166.628854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.628854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.678141 (E_RNA) where: Base-Base interactions energy: -76.933 where: short stacking energy: -52.945 Base-Backbone interact. energy: -1.104 local terms energy: -88.641566 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -10.533 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: 38 Temperature: 1.200000 Total energy: -162.597004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.597004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.597004 (E_RNA) where: Base-Base interactions energy: -86.355 where: short stacking energy: -55.080 Base-Backbone interact. energy: 0.169 local terms energy: -76.411032 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -14.946 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -14.253 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: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -158.860357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.860357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.884614 (E_RNA) where: Base-Base interactions energy: -84.755 where: short stacking energy: -56.802 Base-Backbone interact. energy: -0.878 local terms energy: -73.250987 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -3.858 tors. eta vs tors. theta energy: -13.576 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: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -154.586836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.586836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.597420 (E_RNA) where: Base-Base interactions energy: -78.720 where: short stacking energy: -47.797 Base-Backbone interact. energy: 0.451 local terms energy: -76.328771 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: -10.100 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: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -150.208986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.208986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.265804 (E_RNA) where: Base-Base interactions energy: -82.277 where: short stacking energy: -45.417 Base-Backbone interact. energy: -0.836 local terms energy: -67.152757 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -7.896 tors. eta vs tors. theta energy: -5.856 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: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -291.225967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.225967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.225967 (E_RNA) where: Base-Base interactions energy: -184.152 where: short stacking energy: -109.980 Base-Backbone interact. energy: -0.025 local terms energy: -107.048584 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -31.707 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: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -282.083141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.083141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.192886 (E_RNA) where: Base-Base interactions energy: -166.248 where: short stacking energy: -88.340 Base-Backbone interact. energy: 0.330 local terms energy: -116.275523 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -28.362 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: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -268.611433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.611433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.611433 (E_RNA) where: Base-Base interactions energy: -161.569 where: short stacking energy: -81.148 Base-Backbone interact. energy: 0.933 local terms energy: -107.975366 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -22.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -210.118679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.118679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.118679 (E_RNA) where: Base-Base interactions energy: -115.813 where: short stacking energy: -77.561 Base-Backbone interact. energy: -0.040 local terms energy: -94.265397 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -19.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -192.219418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.219418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.231699 (E_RNA) where: Base-Base interactions energy: -102.078 where: short stacking energy: -58.308 Base-Backbone interact. energy: -0.100 local terms energy: -90.053927 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -13.175 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: 39 Temperature: 1.150000 Total energy: -160.063262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.063262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.086770 (E_RNA) where: Base-Base interactions energy: -84.346 where: short stacking energy: -57.577 Base-Backbone interact. energy: -0.095 local terms energy: -75.645277 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -12.923 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -12.853 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: 39 Temperature: 1.200000 Total energy: -174.901115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.901115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.941464 (E_RNA) where: Base-Base interactions energy: -95.421 where: short stacking energy: -58.731 Base-Backbone interact. energy: -0.997 local terms energy: -78.523607 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -12.982 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: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -144.097464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.097464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.207629 (E_RNA) where: Base-Base interactions energy: -73.494 where: short stacking energy: -45.496 Base-Backbone interact. energy: -0.144 local terms energy: -70.569605 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -5.688 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: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -137.711615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.711615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.767956 (E_RNA) where: Base-Base interactions energy: -77.385 where: short stacking energy: -53.922 Base-Backbone interact. energy: -0.148 local terms energy: -60.235203 where: bonds (distance) C4'-P energy: -12.232 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -13.420 flat angles P-C4'-P energy: -2.862 tors. eta vs tors. theta energy: -8.801 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: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -128.152748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.152748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.164408 (E_RNA) where: Base-Base interactions energy: -56.101 where: short stacking energy: -29.396 Base-Backbone interact. energy: -0.096 local terms energy: -71.967577 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -2.563 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: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -292.488192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.488192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.488192 (E_RNA) where: Base-Base interactions energy: -186.478 where: short stacking energy: -103.767 Base-Backbone interact. energy: -0.012 local terms energy: -105.998960 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -29.741 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: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -274.845398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.845398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.914216 (E_RNA) where: Base-Base interactions energy: -171.391 where: short stacking energy: -101.124 Base-Backbone interact. energy: 0.324 local terms energy: -103.847231 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -24.964 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: 40 Temperature: 1.000000 Total energy: -258.143470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.143470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.143470 (E_RNA) where: Base-Base interactions energy: -162.343 where: short stacking energy: -80.054 Base-Backbone interact. energy: 0.169 local terms energy: -95.969769 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -24.761 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: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -197.915349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.915349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.022220 (E_RNA) where: Base-Base interactions energy: -108.256 where: short stacking energy: -69.028 Base-Backbone interact. energy: 1.562 local terms energy: -91.327911 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -13.899 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: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -187.289656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.289656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.289656 (E_RNA) where: Base-Base interactions energy: -101.637 where: short stacking energy: -77.503 Base-Backbone interact. energy: -0.626 local terms energy: -85.026151 where: bonds (distance) C4'-P energy: -12.886 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -21.688 Dist. restrs. and SS energy: 0.000 (S_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: 40 Temperature: 1.150000 Total energy: -177.307578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.307578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.535554 (E_RNA) where: Base-Base interactions energy: -95.406 where: short stacking energy: -49.172 Base-Backbone interact. energy: -0.185 local terms energy: -81.944232 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -11.294 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: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -161.978127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.978127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.032300 (E_RNA) where: Base-Base interactions energy: -88.206 where: short stacking energy: -61.145 Base-Backbone interact. energy: 0.058 local terms energy: -73.884137 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -14.473 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -6.544 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: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -153.807816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.807816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.809876 (E_RNA) where: Base-Base interactions energy: -87.926 where: short stacking energy: -57.012 Base-Backbone interact. energy: -0.226 local terms energy: -65.658437 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -15.338 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -5.363 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: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -142.602679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.602679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.602679 (E_RNA) where: Base-Base interactions energy: -71.043 where: short stacking energy: -43.717 Base-Backbone interact. energy: -0.161 local terms energy: -71.398121 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -7.617 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: 10, replica: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -132.809938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.809938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.809938 (E_RNA) where: Base-Base interactions energy: -69.742 where: short stacking energy: -39.151 Base-Backbone interact. energy: -1.341 local terms energy: -61.726925 where: bonds (distance) C4'-P energy: -11.498 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: 0.047 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -298.131874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.131874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.245308 (E_RNA) where: Base-Base interactions energy: -187.364 where: short stacking energy: -108.213 Base-Backbone interact. energy: -0.094 local terms energy: -110.787694 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -28.305 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: 2, replica: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -273.193382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.193382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.207810 (E_RNA) where: Base-Base interactions energy: -170.180 where: short stacking energy: -82.968 Base-Backbone interact. energy: -0.298 local terms energy: -102.729601 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -26.834 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: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -276.621228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.621228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.633308 (E_RNA) where: Base-Base interactions energy: -163.240 where: short stacking energy: -90.301 Base-Backbone interact. energy: -0.005 local terms energy: -113.388462 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -29.072 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: 41 Temperature: 1.050000 Total energy: -205.420206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.420206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.420206 (E_RNA) where: Base-Base interactions energy: -112.272 where: short stacking energy: -77.042 Base-Backbone interact. energy: 0.104 local terms energy: -93.251741 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -19.450 Dist. restrs. and SS energy: 0.000 (S_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: 41 Temperature: 1.100000 Total energy: -175.062173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.062173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.062173 (E_RNA) where: Base-Base interactions energy: -92.107 where: short stacking energy: -60.818 Base-Backbone interact. energy: -0.693 local terms energy: -82.262513 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -15.638 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: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -149.680533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.680533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.680533 (E_RNA) where: Base-Base interactions energy: -84.026 where: short stacking energy: -51.266 Base-Backbone interact. energy: -0.251 local terms energy: -65.403537 where: bonds (distance) C4'-P energy: -11.460 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -11.822 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -8.972 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: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -167.361626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.361626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.366716 (E_RNA) where: Base-Base interactions energy: -90.009 where: short stacking energy: -58.543 Base-Backbone interact. energy: -0.032 local terms energy: -77.326376 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -12.312 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: 41 Temperature: 1.250000 Total energy: -154.507007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.507007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.538991 (E_RNA) where: Base-Base interactions energy: -82.608 where: short stacking energy: -54.372 Base-Backbone interact. energy: -0.278 local terms energy: -71.653154 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -4.101 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: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -155.874626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.874626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.900653 (E_RNA) where: Base-Base interactions energy: -95.712 where: short stacking energy: -52.292 Base-Backbone interact. energy: 1.510 local terms energy: -61.697920 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -6.222 tors. eta vs tors. theta energy: -1.995 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: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -141.769586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.769586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.836250 (E_RNA) where: Base-Base interactions energy: -70.060 where: short stacking energy: -34.843 Base-Backbone interact. energy: -0.771 local terms energy: -71.005104 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -3.393 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: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -294.050455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.050455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.050455 (E_RNA) where: Base-Base interactions energy: -184.043 where: short stacking energy: -103.092 Base-Backbone interact. energy: -0.038 local terms energy: -109.969486 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -31.397 Dist. restrs. and SS energy: 0.000 (S_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: 42 Temperature: 0.950000 Total energy: -295.872025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.872025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.895382 (E_RNA) where: Base-Base interactions energy: -178.907 where: short stacking energy: -97.938 Base-Backbone interact. energy: -0.081 local terms energy: -116.907402 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -30.933 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: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -270.190059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.190059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.198269 (E_RNA) where: Base-Base interactions energy: -171.933 where: short stacking energy: -90.784 Base-Backbone interact. energy: 0.017 local terms energy: -98.282269 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -25.788 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: 42 Temperature: 1.050000 Total energy: -195.825244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.825244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.893427 (E_RNA) where: Base-Base interactions energy: -112.497 where: short stacking energy: -72.345 Base-Backbone interact. energy: -0.127 local terms energy: -83.270106 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -12.521 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -16.139 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: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -182.669527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.669527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.669527 (E_RNA) where: Base-Base interactions energy: -97.336 where: short stacking energy: -64.417 Base-Backbone interact. energy: -0.158 local terms energy: -85.175487 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -16.513 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: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -157.396587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.396587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.396587 (E_RNA) where: Base-Base interactions energy: -83.824 where: short stacking energy: -49.541 Base-Backbone interact. energy: -0.277 local terms energy: -73.295667 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -4.857 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: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -142.660044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.660044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.660044 (E_RNA) where: Base-Base interactions energy: -79.254 where: short stacking energy: -47.302 Base-Backbone interact. energy: -0.233 local terms energy: -63.172706 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -2.061 tors. eta vs tors. theta energy: -9.658 Dist. restrs. and SS energy: 0.000 (S_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: 42 Temperature: 1.250000 Total energy: -143.005967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.005967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.087753 (E_RNA) where: Base-Base interactions energy: -73.479 where: short stacking energy: -43.529 Base-Backbone interact. energy: 0.290 local terms energy: -69.899096 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -10.292 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -8.400 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: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -143.857236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.857236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.286491 (E_RNA) where: Base-Base interactions energy: -78.351 where: short stacking energy: -43.399 Base-Backbone interact. energy: 0.866 local terms energy: -66.801331 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -9.149 tors. eta vs tors. theta energy: -4.701 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: 10, replica: 1 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -138.413451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.413451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.413451 (E_RNA) where: Base-Base interactions energy: -71.865 where: short stacking energy: -47.001 Base-Backbone interact. energy: -0.122 local terms energy: -66.426186 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -5.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -298.049732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.049732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.049732 (E_RNA) where: Base-Base interactions energy: -186.620 where: short stacking energy: -106.312 Base-Backbone interact. energy: -0.002 local terms energy: -111.427779 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -29.900 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: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -301.987491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.987491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.007287 (E_RNA) where: Base-Base interactions energy: -186.960 where: short stacking energy: -104.792 Base-Backbone interact. energy: -0.137 local terms energy: -114.909714 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -33.721 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: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -285.855891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.855891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.855891 (E_RNA) where: Base-Base interactions energy: -168.619 where: short stacking energy: -98.885 Base-Backbone interact. energy: -0.001 local terms energy: -117.235856 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -31.300 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: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -209.073409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.073409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.153397 (E_RNA) where: Base-Base interactions energy: -123.098 where: short stacking energy: -57.663 Base-Backbone interact. energy: -0.145 local terms energy: -85.910696 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -9.398 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: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -193.692708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.692708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.697658 (E_RNA) where: Base-Base interactions energy: -106.614 where: short stacking energy: -71.401 Base-Backbone interact. energy: -0.056 local terms energy: -87.027041 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -14.623 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: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -159.109198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.109198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.141198 (E_RNA) where: Base-Base interactions energy: -85.700 where: short stacking energy: -56.330 Base-Backbone interact. energy: -0.195 local terms energy: -73.246834 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -7.241 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: 43 Temperature: 1.200000 Total energy: -161.727193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.727193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.757470 (E_RNA) where: Base-Base interactions energy: -78.129 where: short stacking energy: -48.852 Base-Backbone interact. energy: -0.449 local terms energy: -83.179574 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -13.362 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: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -154.087934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.087934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.172301 (E_RNA) where: Base-Base interactions energy: -80.187 where: short stacking energy: -54.748 Base-Backbone interact. energy: -0.019 local terms energy: -73.966268 where: bonds (distance) C4'-P energy: -11.952 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -11.982 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: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -141.089950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.089950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.089950 (E_RNA) where: Base-Base interactions energy: -71.832 where: short stacking energy: -34.437 Base-Backbone interact. energy: -0.262 local terms energy: -68.995353 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -1.068 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: 10, replica: 1 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -99.966739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.966739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.203425 (E_RNA) where: Base-Base interactions energy: -35.804 where: short stacking energy: -34.043 Base-Backbone interact. energy: 4.210 local terms energy: -69.609106 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -3.805 Dist. restrs. and SS energy: 1.237 (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: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -290.642316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.642316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.651951 (E_RNA) where: Base-Base interactions energy: -182.574 where: short stacking energy: -100.699 Base-Backbone interact. energy: -0.107 local terms energy: -107.970711 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -30.393 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: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -269.702299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.702299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.734823 (E_RNA) where: Base-Base interactions energy: -162.354 where: short stacking energy: -86.951 Base-Backbone interact. energy: -0.166 local terms energy: -107.215426 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -23.495 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: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -267.789918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.789918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.789918 (E_RNA) where: Base-Base interactions energy: -161.276 where: short stacking energy: -89.353 Base-Backbone interact. energy: 0.244 local terms energy: -106.758015 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -27.195 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: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -229.390174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.390174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.390174 (E_RNA) where: Base-Base interactions energy: -141.437 where: short stacking energy: -76.418 Base-Backbone interact. energy: -2.278 local terms energy: -85.674927 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -18.744 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: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -157.767627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.767627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.771396 (E_RNA) where: Base-Base interactions energy: -82.621 where: short stacking energy: -54.138 Base-Backbone interact. energy: -0.740 local terms energy: -74.410872 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -10.650 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: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -165.433431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.433431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.433431 (E_RNA) where: Base-Base interactions energy: -82.738 where: short stacking energy: -48.505 Base-Backbone interact. energy: -0.336 local terms energy: -82.359608 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -9.359 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: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -167.314075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.314075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.672154 (E_RNA) where: Base-Base interactions energy: -95.122 where: short stacking energy: -46.130 Base-Backbone interact. energy: 0.082 local terms energy: -72.632379 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -15.246 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -10.211 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -146.963929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.963929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.984994 (E_RNA) where: Base-Base interactions energy: -80.490 where: short stacking energy: -46.555 Base-Backbone interact. energy: 0.794 local terms energy: -67.289081 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -6.445 tors. eta vs tors. theta energy: 1.054 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: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -149.637748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.637748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.637748 (E_RNA) where: Base-Base interactions energy: -73.517 where: short stacking energy: -45.862 Base-Backbone interact. energy: -0.294 local terms energy: -75.826183 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -7.963 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: 10, replica: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -97.529087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.529087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.715318 (E_RNA) where: Base-Base interactions energy: -39.140 where: short stacking energy: -30.114 Base-Backbone interact. energy: 0.766 local terms energy: -59.340920 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -5.513 tors. eta vs tors. theta energy: 0.816 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: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -300.253184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.253184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.281539 (E_RNA) where: Base-Base interactions energy: -187.507 where: short stacking energy: -104.017 Base-Backbone interact. energy: -0.015 local terms energy: -112.759139 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -27.190 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: 45 Temperature: 0.950000 Total energy: -280.877394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.877394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.877394 (E_RNA) where: Base-Base interactions energy: -179.245 where: short stacking energy: -100.615 Base-Backbone interact. energy: -0.805 local terms energy: -100.827792 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -29.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -274.120040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.120040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.134645 (E_RNA) where: Base-Base interactions energy: -168.712 where: short stacking energy: -97.438 Base-Backbone interact. energy: -0.053 local terms energy: -105.369728 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -28.042 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: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -230.267260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.267260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.267260 (E_RNA) where: Base-Base interactions energy: -136.332 where: short stacking energy: -63.438 Base-Backbone interact. energy: 0.668 local terms energy: -94.603559 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -17.716 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: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -172.532039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.532039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.532039 (E_RNA) where: Base-Base interactions energy: -87.019 where: short stacking energy: -62.468 Base-Backbone interact. energy: -0.311 local terms energy: -85.201763 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -17.055 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: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -162.897156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.897156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.897156 (E_RNA) where: Base-Base interactions energy: -102.456 where: short stacking energy: -44.426 Base-Backbone interact. energy: -1.026 local terms energy: -59.415677 where: bonds (distance) C4'-P energy: -13.826 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -0.454 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: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -179.083376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.083376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.116909 (E_RNA) where: Base-Base interactions energy: -99.302 where: short stacking energy: -60.244 Base-Backbone interact. energy: 0.337 local terms energy: -80.151777 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -6.833 tors. eta vs tors. theta energy: -18.366 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: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -189.242772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.242772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.363524 (E_RNA) where: Base-Base interactions energy: -110.958 where: short stacking energy: -75.154 Base-Backbone interact. energy: -0.051 local terms energy: -78.354566 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: -15.706 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: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -147.115660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.115660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.193574 (E_RNA) where: Base-Base interactions energy: -67.512 where: short stacking energy: -38.009 Base-Backbone interact. energy: -0.199 local terms energy: -79.482479 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -12.965 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: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -139.544576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.544576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.544576 (E_RNA) where: Base-Base interactions energy: -79.950 where: short stacking energy: -34.896 Base-Backbone interact. energy: -0.302 local terms energy: -59.291863 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: -0.017 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: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -291.807159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.807159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.807159 (E_RNA) where: Base-Base interactions energy: -182.135 where: short stacking energy: -97.392 Base-Backbone interact. energy: -0.122 local terms energy: -109.549763 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -27.800 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: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -273.815022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.815022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.917326 (E_RNA) where: Base-Base interactions energy: -166.683 where: short stacking energy: -89.929 Base-Backbone interact. energy: -0.028 local terms energy: -107.205845 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -19.931 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -25.699 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: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -262.164116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.164116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.443994 (E_RNA) where: Base-Base interactions energy: -157.532 where: short stacking energy: -83.797 Base-Backbone interact. energy: -0.007 local terms energy: -104.904607 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -27.274 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: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -234.042412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.042412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.042412 (E_RNA) where: Base-Base interactions energy: -150.186 where: short stacking energy: -83.184 Base-Backbone interact. energy: -0.347 local terms energy: -83.510046 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -13.156 flat angles P-C4'-P energy: -11.133 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: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -171.948153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.948153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.982212 (E_RNA) where: Base-Base interactions energy: -91.399 where: short stacking energy: -45.819 Base-Backbone interact. energy: -0.529 local terms energy: -80.054777 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -7.179 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: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -161.888645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.888645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.960929 (E_RNA) where: Base-Base interactions energy: -87.440 where: short stacking energy: -56.708 Base-Backbone interact. energy: 0.726 local terms energy: -75.247374 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -6.991 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: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -184.873881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.873881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.940980 (E_RNA) where: Base-Base interactions energy: -108.071 where: short stacking energy: -64.406 Base-Backbone interact. energy: -0.011 local terms energy: -76.859900 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -12.796 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -15.127 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: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -169.245837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.245837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.283167 (E_RNA) where: Base-Base interactions energy: -89.584 where: short stacking energy: -55.971 Base-Backbone interact. energy: -0.196 local terms energy: -79.502578 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -7.536 tors. eta vs tors. theta energy: -9.597 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: 46 Temperature: 1.300000 Total energy: -148.063099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.063099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.180402 (E_RNA) where: Base-Base interactions energy: -81.293 where: short stacking energy: -41.374 Base-Backbone interact. energy: -0.116 local terms energy: -66.771747 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -12.852 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -4.947 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: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -126.717794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.717794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.721321 (E_RNA) where: Base-Base interactions energy: -61.150 where: short stacking energy: -32.823 Base-Backbone interact. energy: -0.265 local terms energy: -65.306623 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -5.863 tors. eta vs tors. theta energy: -1.751 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: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -290.913248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.913248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.029492 (E_RNA) where: Base-Base interactions energy: -179.291 where: short stacking energy: -105.263 Base-Backbone interact. energy: -0.510 local terms energy: -111.228564 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -31.019 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: 2, replica: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -270.704118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.704118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.744720 (E_RNA) where: Base-Base interactions energy: -164.973 where: short stacking energy: -87.644 Base-Backbone interact. energy: -0.128 local terms energy: -105.643155 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -22.928 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: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -285.678883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.678883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.678883 (E_RNA) where: Base-Base interactions energy: -179.674 where: short stacking energy: -100.946 Base-Backbone interact. energy: -0.093 local terms energy: -105.912293 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -30.625 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: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -220.899324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.899324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.899324 (E_RNA) where: Base-Base interactions energy: -139.389 where: short stacking energy: -68.834 Base-Backbone interact. energy: -0.845 local terms energy: -80.665766 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -7.874 tors. eta vs tors. theta energy: -14.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -167.507199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.507199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.515926 (E_RNA) where: Base-Base interactions energy: -94.188 where: short stacking energy: -61.928 Base-Backbone interact. energy: 1.187 local terms energy: -74.514163 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -9.710 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -11.765 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: 47 Temperature: 1.150000 Total energy: -168.624935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.624935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.798363 (E_RNA) where: Base-Base interactions energy: -96.826 where: short stacking energy: -56.576 Base-Backbone interact. energy: -0.094 local terms energy: -71.878738 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -11.577 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: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -159.488410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.488410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.488410 (E_RNA) where: Base-Base interactions energy: -93.242 where: short stacking energy: -47.933 Base-Backbone interact. energy: -0.149 local terms energy: -66.096911 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -7.371 tors. eta vs tors. theta energy: -4.373 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: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -144.897797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.897797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.897797 (E_RNA) where: Base-Base interactions energy: -77.812 where: short stacking energy: -46.963 Base-Backbone interact. energy: -0.295 local terms energy: -66.790976 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: -7.156 tors. eta vs tors. theta energy: -1.645 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: 9, replica: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -149.979287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.979287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.979287 (E_RNA) where: Base-Base interactions energy: -72.868 where: short stacking energy: -41.613 Base-Backbone interact. energy: -0.140 local terms energy: -76.970415 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -14.661 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -6.632 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: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -134.714818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.714818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.887448 (E_RNA) where: Base-Base interactions energy: -62.345 where: short stacking energy: -39.515 Base-Backbone interact. energy: -0.011 local terms energy: -72.530910 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -8.364 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: 1, replica: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -292.355669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.355669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.394016 (E_RNA) where: Base-Base interactions energy: -179.314 where: short stacking energy: -97.001 Base-Backbone interact. energy: -0.140 local terms energy: -112.939721 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -30.948 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: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -274.929211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.929211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.981673 (E_RNA) where: Base-Base interactions energy: -166.244 where: short stacking energy: -87.392 Base-Backbone interact. energy: -0.040 local terms energy: -108.698103 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -24.835 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: 48 Temperature: 1.000000 Total energy: -274.512776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.512776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.628983 (E_RNA) where: Base-Base interactions energy: -169.100 where: short stacking energy: -100.389 Base-Backbone interact. energy: -0.256 local terms energy: -105.272478 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -32.282 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: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -217.699400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.699400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.699400 (E_RNA) where: Base-Base interactions energy: -128.386 where: short stacking energy: -56.256 Base-Backbone interact. energy: -0.200 local terms energy: -89.113889 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -17.151 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: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -162.429103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.429103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.429103 (E_RNA) where: Base-Base interactions energy: -84.004 where: short stacking energy: -52.636 Base-Backbone interact. energy: -0.439 local terms energy: -77.986158 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -7.893 tors. eta vs tors. theta energy: -7.843 Dist. restrs. and SS energy: -0.000 (S_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: 48 Temperature: 1.150000 Total energy: -150.197888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.197888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.197888 (E_RNA) where: Base-Base interactions energy: -71.631 where: short stacking energy: -41.780 Base-Backbone interact. energy: -0.357 local terms energy: -78.209589 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -5.495 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: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -163.369252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.369252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.407630 (E_RNA) where: Base-Base interactions energy: -81.783 where: short stacking energy: -53.769 Base-Backbone interact. energy: -0.236 local terms energy: -81.389477 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -12.290 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: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -149.350685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.350685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.350685 (E_RNA) where: Base-Base interactions energy: -76.141 where: short stacking energy: -40.417 Base-Backbone interact. energy: -1.027 local terms energy: -72.182492 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -4.008 tors. eta vs tors. theta energy: -6.656 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: 9, replica: 1 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -157.927594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.927594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.929958 (E_RNA) where: Base-Base interactions energy: -86.453 where: short stacking energy: -57.380 Base-Backbone interact. energy: -0.478 local terms energy: -70.998724 where: bonds (distance) C4'-P energy: -12.378 bonds (distance) P-C4' energy: -10.078 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -17.940 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: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -139.631718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.631718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.675996 (E_RNA) where: Base-Base interactions energy: -76.114 where: short stacking energy: -40.703 Base-Backbone interact. energy: -0.621 local terms energy: -62.940756 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -10.469 flat angles P-C4'-P energy: -7.899 tors. eta vs tors. theta energy: -8.109 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: 49 Temperature: 0.900000 Total energy: -282.337090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.337090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.340503 (E_RNA) where: Base-Base interactions energy: -177.897 where: short stacking energy: -99.330 Base-Backbone interact. energy: -0.048 local terms energy: -104.395271 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -26.859 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: 49 Temperature: 0.950000 Total energy: -295.521803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.521803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.521803 (E_RNA) where: Base-Base interactions energy: -181.718 where: short stacking energy: -106.028 Base-Backbone interact. energy: -0.034 local terms energy: -113.769878 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -31.953 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: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -275.471540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.471540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.510121 (E_RNA) where: Base-Base interactions energy: -173.824 where: short stacking energy: -100.360 Base-Backbone interact. energy: -0.095 local terms energy: -101.590692 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -33.207 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: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -209.670797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.670797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.693438 (E_RNA) where: Base-Base interactions energy: -110.554 where: short stacking energy: -67.406 Base-Backbone interact. energy: -0.545 local terms energy: -98.594633 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -20.370 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: 49 Temperature: 1.100000 Total energy: -166.523504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.523504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.523504 (E_RNA) where: Base-Base interactions energy: -89.632 where: short stacking energy: -57.112 Base-Backbone interact. energy: 0.655 local terms energy: -77.546583 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -5.403 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -181.023129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.023129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.023129 (E_RNA) where: Base-Base interactions energy: -104.617 where: short stacking energy: -52.642 Base-Backbone interact. energy: -0.144 local terms energy: -76.262433 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -9.673 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: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -166.193723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.193723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.198988 (E_RNA) where: Base-Base interactions energy: -84.549 where: short stacking energy: -52.986 Base-Backbone interact. energy: 1.858 local terms energy: -83.507969 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -10.754 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: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -139.876390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.876390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.881777 (E_RNA) where: Base-Base interactions energy: -68.162 where: short stacking energy: -38.718 Base-Backbone interact. energy: -0.110 local terms energy: -71.610083 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -16.701 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -5.847 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: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -141.212151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.212151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.212151 (E_RNA) where: Base-Base interactions energy: -76.497 where: short stacking energy: -41.660 Base-Backbone interact. energy: -1.016 local terms energy: -63.699711 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -6.967 tors. eta vs tors. theta energy: -2.571 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: 10, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -122.710446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.710446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.730547 (E_RNA) where: Base-Base interactions energy: -52.819 where: short stacking energy: -21.950 Base-Backbone interact. energy: -0.304 local terms energy: -69.607983 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -8.192 tors. eta vs tors. theta energy: -3.984 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: 50 Temperature: 0.900000 Total energy: -292.860175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.860175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.893128 (E_RNA) where: Base-Base interactions energy: -176.175 where: short stacking energy: -103.307 Base-Backbone interact. energy: -0.099 local terms energy: -116.618149 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -30.628 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: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -278.332743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.332743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.332743 (E_RNA) where: Base-Base interactions energy: -176.900 where: short stacking energy: -89.470 Base-Backbone interact. energy: -0.076 local terms energy: -101.357285 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -28.097 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: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -296.658819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.658819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.746014 (E_RNA) where: Base-Base interactions energy: -187.458 where: short stacking energy: -104.818 Base-Backbone interact. energy: -0.012 local terms energy: -109.275857 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -30.548 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: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -193.959772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.959772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.114508 (E_RNA) where: Base-Base interactions energy: -99.681 where: short stacking energy: -58.497 Base-Backbone interact. energy: -0.215 local terms energy: -94.218998 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -14.982 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: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -190.925077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.925077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.925077 (E_RNA) where: Base-Base interactions energy: -111.965 where: short stacking energy: -61.931 Base-Backbone interact. energy: -0.175 local terms energy: -78.784481 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -13.148 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: 6, replica: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -164.099584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.099584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.099584 (E_RNA) where: Base-Base interactions energy: -88.289 where: short stacking energy: -59.069 Base-Backbone interact. energy: -0.234 local terms energy: -75.576698 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -11.020 Dist. restrs. and SS energy: -0.000 (S_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: 50 Temperature: 1.200000 Total energy: -159.621523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.621523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.621523 (E_RNA) where: Base-Base interactions energy: -88.040 where: short stacking energy: -54.882 Base-Backbone interact. energy: -0.225 local terms energy: -71.355833 where: bonds (distance) C4'-P energy: -12.725 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -2.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -156.325949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.325949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.138361 (E_RNA) where: Base-Base interactions energy: -76.505 where: short stacking energy: -45.737 Base-Backbone interact. energy: 0.946 local terms energy: -81.579113 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -8.037 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. 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: -128.972061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.972061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.068930 (E_RNA) where: Base-Base interactions energy: -72.654 where: short stacking energy: -38.902 Base-Backbone interact. energy: -0.906 local terms energy: -55.508314 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -10.558 flat angles P-C4'-P energy: -7.075 tors. eta vs tors. theta energy: -0.549 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: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -141.883886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.883886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.952458 (E_RNA) where: Base-Base interactions energy: -76.552 where: short stacking energy: -42.600 Base-Backbone interact. energy: -0.672 local terms energy: -64.728262 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: 0.057 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: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -289.026713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.026713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.048899 (E_RNA) where: Base-Base interactions energy: -178.106 where: short stacking energy: -102.276 Base-Backbone interact. energy: -0.038 local terms energy: -110.905148 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -30.752 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: 51 Temperature: 0.950000 Total energy: -294.530612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.530612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.530612 (E_RNA) where: Base-Base interactions energy: -184.996 where: short stacking energy: -96.607 Base-Backbone interact. energy: -0.013 local terms energy: -109.522322 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -29.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -274.491643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.491643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.491643 (E_RNA) where: Base-Base interactions energy: -175.802 where: short stacking energy: -93.360 Base-Backbone interact. energy: -0.155 local terms energy: -98.534115 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -29.326 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: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -227.259988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.259988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.427830 (E_RNA) where: Base-Base interactions energy: -130.680 where: short stacking energy: -63.430 Base-Backbone interact. energy: -0.498 local terms energy: -96.249898 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -19.362 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: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -185.710048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.710048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.743283 (E_RNA) where: Base-Base interactions energy: -99.267 where: short stacking energy: -59.856 Base-Backbone interact. energy: -0.053 local terms energy: -86.423751 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -8.022 tors. eta vs tors. theta energy: -14.523 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: 51 Temperature: 1.150000 Total energy: -158.540180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.540180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.540180 (E_RNA) where: Base-Base interactions energy: -83.547 where: short stacking energy: -50.411 Base-Backbone interact. energy: -0.123 local terms energy: -74.869589 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -14.875 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -6.828 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: 51 Temperature: 1.200000 Total energy: -153.661043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.661043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.661043 (E_RNA) where: Base-Base interactions energy: -77.602 where: short stacking energy: -48.590 Base-Backbone interact. energy: 0.440 local terms energy: -76.499087 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -14.102 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -6.557 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -151.951041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.951041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.951041 (E_RNA) where: Base-Base interactions energy: -82.643 where: short stacking energy: -45.886 Base-Backbone interact. energy: -0.042 local terms energy: -69.266049 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -14.061 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -8.996 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: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -135.977045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.977045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.031213 (E_RNA) where: Base-Base interactions energy: -66.215 where: short stacking energy: -38.359 Base-Backbone interact. energy: -0.426 local terms energy: -69.389516 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -5.854 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: -143.234672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.234672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.248832 (E_RNA) where: Base-Base interactions energy: -79.458 where: short stacking energy: -48.603 Base-Backbone interact. energy: 2.599 local terms energy: -66.389957 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -15.379 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -3.642 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: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -302.782679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.782679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.834229 (E_RNA) where: Base-Base interactions energy: -193.912 where: short stacking energy: -105.538 Base-Backbone interact. energy: -0.002 local terms energy: -108.919943 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -30.835 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: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -281.628117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.628117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.634179 (E_RNA) where: Base-Base interactions energy: -175.958 where: short stacking energy: -95.582 Base-Backbone interact. energy: -0.196 local terms energy: -105.480583 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -27.433 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: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -262.299707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.299707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.299707 (E_RNA) where: Base-Base interactions energy: -166.954 where: short stacking energy: -85.931 Base-Backbone interact. energy: -0.160 local terms energy: -95.185928 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -15.704 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -25.098 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: 4, replica: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -225.949401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.949401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.949401 (E_RNA) where: Base-Base interactions energy: -140.756 where: short stacking energy: -75.429 Base-Backbone interact. energy: -0.451 local terms energy: -84.742912 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -14.936 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: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -183.130452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.130452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.130452 (E_RNA) where: Base-Base interactions energy: -99.539 where: short stacking energy: -71.377 Base-Backbone interact. energy: -0.007 local terms energy: -83.583812 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -13.664 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -16.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -176.946174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.946174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.955577 (E_RNA) where: Base-Base interactions energy: -102.658 where: short stacking energy: -54.405 Base-Backbone interact. energy: -0.423 local terms energy: -73.874586 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -13.236 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -7.923 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: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -160.785965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.785965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.785965 (E_RNA) where: Base-Base interactions energy: -84.687 where: short stacking energy: -55.249 Base-Backbone interact. energy: -0.059 local terms energy: -76.039688 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -17.522 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -8.820 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: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -157.580736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.580736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.583956 (E_RNA) where: Base-Base interactions energy: -84.245 where: short stacking energy: -55.615 Base-Backbone interact. energy: -0.284 local terms energy: -73.055848 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -8.600 tors. eta vs tors. theta energy: -7.075 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: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -148.588933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.588933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.588933 (E_RNA) where: Base-Base interactions energy: -79.918 where: short stacking energy: -38.611 Base-Backbone interact. energy: 0.375 local terms energy: -69.045947 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -16.652 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -11.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -127.652032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.652032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.866687 (E_RNA) where: Base-Base interactions energy: -61.477 where: short stacking energy: -29.727 Base-Backbone interact. energy: -0.579 local terms energy: -65.810698 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -12.908 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -0.598 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: 53 Temperature: 0.900000 Total energy: -297.955326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.955326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.955326 (E_RNA) where: Base-Base interactions energy: -192.939 where: short stacking energy: -92.076 Base-Backbone interact. energy: -0.106 local terms energy: -104.909928 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -27.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -280.450876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.450876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.490659 (E_RNA) where: Base-Base interactions energy: -174.157 where: short stacking energy: -98.253 Base-Backbone interact. energy: -0.128 local terms energy: -106.205763 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -27.510 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: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -282.884951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.884951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.950227 (E_RNA) where: Base-Base interactions energy: -175.903 where: short stacking energy: -99.564 Base-Backbone interact. energy: 0.149 local terms energy: -107.196286 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -28.743 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: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -216.972574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.972574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.972574 (E_RNA) where: Base-Base interactions energy: -137.098 where: short stacking energy: -63.427 Base-Backbone interact. energy: -0.274 local terms energy: -79.600771 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -12.071 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -16.524 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: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -182.544958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.544958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.544958 (E_RNA) where: Base-Base interactions energy: -99.180 where: short stacking energy: -65.706 Base-Backbone interact. energy: -0.146 local terms energy: -83.219413 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -16.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -184.512156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.512156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.573203 (E_RNA) where: Base-Base interactions energy: -117.338 where: short stacking energy: -66.026 Base-Backbone interact. energy: -0.217 local terms energy: -67.018298 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -16.222 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: -8.097 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: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -170.932413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.932413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.932483 (E_RNA) where: Base-Base interactions energy: -81.730 where: short stacking energy: -45.952 Base-Backbone interact. energy: -0.321 local terms energy: -88.881262 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -9.519 Dist. restrs. and SS energy: 0.000 (S_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: 53 Temperature: 1.250000 Total energy: -146.284017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.284017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.323181 (E_RNA) where: Base-Base interactions energy: -77.085 where: short stacking energy: -31.811 Base-Backbone interact. energy: -0.933 local terms energy: -68.306029 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -2.556 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: 9, replica: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -138.906150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.906150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.906150 (E_RNA) where: Base-Base interactions energy: -62.269 where: short stacking energy: -37.032 Base-Backbone interact. energy: -0.623 local terms energy: -76.014572 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -7.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -131.906370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.906370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.952144 (E_RNA) where: Base-Base interactions energy: -68.230 where: short stacking energy: -40.131 Base-Backbone interact. energy: 2.955 local terms energy: -66.677469 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -3.757 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: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -295.046403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.046403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.071398 (E_RNA) where: Base-Base interactions energy: -190.631 where: short stacking energy: -107.591 Base-Backbone interact. energy: -0.231 local terms energy: -104.209316 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -28.509 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: 54 Temperature: 0.950000 Total energy: -283.079920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.079920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.079920 (E_RNA) where: Base-Base interactions energy: -180.088 where: short stacking energy: -103.781 Base-Backbone interact. energy: -0.138 local terms energy: -102.853723 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -31.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -269.791212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.791212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.799921 (E_RNA) where: Base-Base interactions energy: -166.562 where: short stacking energy: -89.853 Base-Backbone interact. energy: 0.431 local terms energy: -103.669758 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -26.393 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: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -223.020735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.020735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.045549 (E_RNA) where: Base-Base interactions energy: -124.392 where: short stacking energy: -65.262 Base-Backbone interact. energy: -0.024 local terms energy: -98.629393 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -13.737 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -20.461 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: 54 Temperature: 1.100000 Total energy: -180.917934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.917934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.917934 (E_RNA) where: Base-Base interactions energy: -97.677 where: short stacking energy: -52.538 Base-Backbone interact. energy: -0.158 local terms energy: -83.082507 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -10.427 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: 6, replica: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -187.326258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.326258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.334699 (E_RNA) where: Base-Base interactions energy: -102.376 where: short stacking energy: -58.268 Base-Backbone interact. energy: -0.467 local terms energy: -84.491780 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -13.179 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: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -152.835563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.835563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.887055 (E_RNA) where: Base-Base interactions energy: -75.610 where: short stacking energy: -39.911 Base-Backbone interact. energy: -0.238 local terms energy: -77.039341 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -4.241 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: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -158.084463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.084463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.084463 (E_RNA) where: Base-Base interactions energy: -78.258 where: short stacking energy: -46.049 Base-Backbone interact. energy: -0.120 local terms energy: -79.706135 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -11.103 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -142.518224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.518224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.632967 (E_RNA) where: Base-Base interactions energy: -75.270 where: short stacking energy: -40.498 Base-Backbone interact. energy: -0.077 local terms energy: -67.286655 where: bonds (distance) C4'-P energy: -11.167 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -7.809 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: 10, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -130.078619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.078619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.081928 (E_RNA) where: Base-Base interactions energy: -60.488 where: short stacking energy: -33.571 Base-Backbone interact. energy: 0.707 local terms energy: -70.300578 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -7.499 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: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -293.532056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.532056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.532056 (E_RNA) where: Base-Base interactions energy: -187.697 where: short stacking energy: -95.155 Base-Backbone interact. energy: -0.208 local terms energy: -105.627297 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -26.525 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: 2, replica: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -283.595784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.595784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.595784 (E_RNA) where: Base-Base interactions energy: -171.843 where: short stacking energy: -99.277 Base-Backbone interact. energy: -0.286 local terms energy: -111.466592 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -30.362 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: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -267.321655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.321655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.321655 (E_RNA) where: Base-Base interactions energy: -168.157 where: short stacking energy: -87.604 Base-Backbone interact. energy: -0.491 local terms energy: -98.674090 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -27.262 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: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -193.114433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.114433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.114433 (E_RNA) where: Base-Base interactions energy: -102.159 where: short stacking energy: -59.597 Base-Backbone interact. energy: 1.061 local terms energy: -92.016578 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -16.006 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: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -199.400586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.400586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.400586 (E_RNA) where: Base-Base interactions energy: -111.792 where: short stacking energy: -68.059 Base-Backbone interact. energy: 0.816 local terms energy: -88.423960 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -14.882 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: 6, replica: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -156.871174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.871174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.871174 (E_RNA) where: Base-Base interactions energy: -87.760 where: short stacking energy: -50.205 Base-Backbone interact. energy: 0.864 local terms energy: -69.974896 where: bonds (distance) C4'-P energy: -14.361 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -12.905 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -9.169 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: 7, replica: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -164.614717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.614717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.753286 (E_RNA) where: Base-Base interactions energy: -84.284 where: short stacking energy: -43.251 Base-Backbone interact. energy: -0.149 local terms energy: -80.320441 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -7.337 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: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -159.895497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.895497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.910114 (E_RNA) where: Base-Base interactions energy: -81.692 where: short stacking energy: -46.477 Base-Backbone interact. energy: -0.148 local terms energy: -78.070566 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -9.304 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: 55 Temperature: 1.300000 Total energy: -147.418094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.418094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.508324 (E_RNA) where: Base-Base interactions energy: -75.854 where: short stacking energy: -47.251 Base-Backbone interact. energy: -0.306 local terms energy: -71.347865 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -11.533 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -8.762 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: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -137.449394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.449394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.461518 (E_RNA) where: Base-Base interactions energy: -72.727 where: short stacking energy: -40.240 Base-Backbone interact. energy: -0.504 local terms energy: -64.230729 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -5.824 tors. eta vs tors. theta energy: -1.561 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: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -304.438539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.438539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.438806 (E_RNA) where: Base-Base interactions energy: -194.969 where: short stacking energy: -113.356 Base-Backbone interact. energy: -0.007 local terms energy: -109.462767 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -33.575 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: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -276.728066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.728066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.758893 (E_RNA) where: Base-Base interactions energy: -170.884 where: short stacking energy: -100.618 Base-Backbone interact. energy: -0.064 local terms energy: -105.811103 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -26.856 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: 56 Temperature: 1.000000 Total energy: -272.456336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.456336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.652691 (E_RNA) where: Base-Base interactions energy: -165.637 where: short stacking energy: -86.193 Base-Backbone interact. energy: -0.105 local terms energy: -106.910440 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -23.647 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: 4, replica: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -202.506349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.506349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.506349 (E_RNA) where: Base-Base interactions energy: -116.148 where: short stacking energy: -64.450 Base-Backbone interact. energy: 0.322 local terms energy: -86.680604 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -14.419 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: 5, replica: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -200.931740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.931740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.972147 (E_RNA) where: Base-Base interactions energy: -119.818 where: short stacking energy: -63.700 Base-Backbone interact. energy: -0.170 local terms energy: -80.984440 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -13.903 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: 56 Temperature: 1.150000 Total energy: -181.081170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.081170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.088175 (E_RNA) where: Base-Base interactions energy: -97.550 where: short stacking energy: -51.173 Base-Backbone interact. energy: -0.044 local terms energy: -83.494122 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -12.271 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: 56 Temperature: 1.200000 Total energy: -172.129342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.129342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.164280 (E_RNA) where: Base-Base interactions energy: -90.513 where: short stacking energy: -64.846 Base-Backbone interact. energy: -0.260 local terms energy: -81.390565 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -14.669 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: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -150.598118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.598118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.598118 (E_RNA) where: Base-Base interactions energy: -79.140 where: short stacking energy: -35.904 Base-Backbone interact. energy: -0.183 local terms energy: -71.274929 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -5.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -144.972404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.972404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.010495 (E_RNA) where: Base-Base interactions energy: -70.420 where: short stacking energy: -36.703 Base-Backbone interact. energy: 0.557 local terms energy: -75.148072 where: bonds (distance) C4'-P energy: -11.805 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -4.463 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: 56 Temperature: 1.350000 Total energy: -143.570855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.570855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.109089 (E_RNA) where: Base-Base interactions energy: -75.513 where: short stacking energy: -40.204 Base-Backbone interact. energy: -0.981 local terms energy: -67.614569 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -0.648 Dist. restrs. and SS energy: 0.538 (S_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: 57 Temperature: 0.900000 Total energy: -303.363693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.363693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.378714 (E_RNA) where: Base-Base interactions energy: -193.921 where: short stacking energy: -116.635 Base-Backbone interact. energy: -0.005 local terms energy: -109.451874 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -33.595 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: 57 Temperature: 0.950000 Total energy: -278.082978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.082978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.107434 (E_RNA) where: Base-Base interactions energy: -175.062 where: short stacking energy: -101.054 Base-Backbone interact. energy: 0.667 local terms energy: -103.711739 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -25.429 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: 57 Temperature: 1.000000 Total energy: -291.568759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.568759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.569864 (E_RNA) where: Base-Base interactions energy: -176.999 where: short stacking energy: -106.304 Base-Backbone interact. energy: 0.581 local terms energy: -115.151896 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -30.251 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: 4, replica: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -212.170925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.170925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.305352 (E_RNA) where: Base-Base interactions energy: -124.166 where: short stacking energy: -57.562 Base-Backbone interact. energy: -0.288 local terms energy: -87.851337 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -11.799 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: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -183.519403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.519403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.567245 (E_RNA) where: Base-Base interactions energy: -97.980 where: short stacking energy: -70.316 Base-Backbone interact. energy: -0.295 local terms energy: -85.291975 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -18.820 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: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -157.751020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.751020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.820745 (E_RNA) where: Base-Base interactions energy: -81.376 where: short stacking energy: -51.601 Base-Backbone interact. energy: -0.113 local terms energy: -76.331384 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -5.999 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: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -170.363786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.363786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.363786 (E_RNA) where: Base-Base interactions energy: -97.375 where: short stacking energy: -51.061 Base-Backbone interact. energy: -0.109 local terms energy: -72.879896 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -15.172 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -7.493 Dist. restrs. and SS energy: 0.000 (S_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: 57 Temperature: 1.250000 Total energy: -145.911147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.911147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.911147 (E_RNA) where: Base-Base interactions energy: -83.416 where: short stacking energy: -49.489 Base-Backbone interact. energy: -0.217 local terms energy: -62.278779 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -7.258 tors. eta vs tors. theta energy: -0.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -150.427726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.427726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.427726 (E_RNA) where: Base-Base interactions energy: -84.786 where: short stacking energy: -36.305 Base-Backbone interact. energy: -0.472 local terms energy: -65.169650 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -2.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -146.845033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.845033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.845033 (E_RNA) where: Base-Base interactions energy: -73.572 where: short stacking energy: -38.016 Base-Backbone interact. energy: -0.561 local terms energy: -72.712082 where: bonds (distance) C4'-P energy: -10.671 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -5.152 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: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -304.547186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.547186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.712368 (E_RNA) where: Base-Base interactions energy: -187.220 where: short stacking energy: -103.978 Base-Backbone interact. energy: -0.001 local terms energy: -117.491423 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -32.251 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: 2, replica: 3 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -282.199460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.199460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.199460 (E_RNA) where: Base-Base interactions energy: -172.384 where: short stacking energy: -100.628 Base-Backbone interact. energy: -0.103 local terms energy: -109.711880 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -17.363 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: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -262.663573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.663573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.723830 (E_RNA) where: Base-Base interactions energy: -161.983 where: short stacking energy: -87.448 Base-Backbone interact. energy: -0.093 local terms energy: -100.647293 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -17.765 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -26.142 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: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -208.715991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.715991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.715991 (E_RNA) where: Base-Base interactions energy: -123.785 where: short stacking energy: -72.585 Base-Backbone interact. energy: -0.103 local terms energy: -84.828840 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -18.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -193.599471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.599471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.829088 (E_RNA) where: Base-Base interactions energy: -104.600 where: short stacking energy: -65.163 Base-Backbone interact. energy: -0.236 local terms energy: -88.993046 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -17.306 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: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -179.647321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.647321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.661306 (E_RNA) where: Base-Base interactions energy: -101.286 where: short stacking energy: -62.117 Base-Backbone interact. energy: -0.149 local terms energy: -78.226537 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -14.794 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: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -155.563483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.563483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.680063 (E_RNA) where: Base-Base interactions energy: -83.858 where: short stacking energy: -49.450 Base-Backbone interact. energy: 1.934 local terms energy: -73.756265 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -7.096 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: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -165.799905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.799905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.969571 (E_RNA) where: Base-Base interactions energy: -88.565 where: short stacking energy: -46.942 Base-Backbone interact. energy: -0.228 local terms energy: -77.176216 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -14.842 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: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -143.151780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.151780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.429257 (E_RNA) where: Base-Base interactions energy: -70.767 where: short stacking energy: -42.661 Base-Backbone interact. energy: -0.304 local terms energy: -72.358203 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -2.748 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: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -138.113694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.113694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.113694 (E_RNA) where: Base-Base interactions energy: -73.928 where: short stacking energy: -42.944 Base-Backbone interact. energy: -0.373 local terms energy: -63.813547 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -2.837 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: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -297.229581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.229581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.229581 (E_RNA) where: Base-Base interactions energy: -184.228 where: short stacking energy: -102.572 Base-Backbone interact. energy: -0.003 local terms energy: -112.998281 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -32.844 Dist. restrs. and SS energy: 0.000 (S_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: 59 Temperature: 0.950000 Total energy: -288.744446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.744446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.795443 (E_RNA) where: Base-Base interactions energy: -181.817 where: short stacking energy: -104.487 Base-Backbone interact. energy: -0.005 local terms energy: -106.973833 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -30.760 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: 3, replica: 8 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -290.318889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.318889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.318889 (E_RNA) where: Base-Base interactions energy: -184.169 where: short stacking energy: -100.325 Base-Backbone interact. energy: -0.039 local terms energy: -106.111113 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -15.540 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -30.409 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: 59 Temperature: 1.050000 Total energy: -205.074596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.074596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.141186 (E_RNA) where: Base-Base interactions energy: -109.384 where: short stacking energy: -58.447 Base-Backbone interact. energy: -0.125 local terms energy: -95.631565 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -19.881 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: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -196.472949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.472949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.500637 (E_RNA) where: Base-Base interactions energy: -105.289 where: short stacking energy: -67.061 Base-Backbone interact. energy: -0.050 local terms energy: -91.161755 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -17.116 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: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -184.544520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.544520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.577264 (E_RNA) where: Base-Base interactions energy: -97.264 where: short stacking energy: -54.146 Base-Backbone interact. energy: -0.137 local terms energy: -87.176160 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -11.614 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: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -169.664647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.664647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.664647 (E_RNA) where: Base-Base interactions energy: -83.448 where: short stacking energy: -51.728 Base-Backbone interact. energy: -0.165 local terms energy: -86.051305 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -17.629 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: 8, replica: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -156.850851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.850851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.850851 (E_RNA) where: Base-Base interactions energy: -79.626 where: short stacking energy: -40.503 Base-Backbone interact. energy: -0.023 local terms energy: -77.201556 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -6.477 tors. eta vs tors. theta energy: -7.029 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: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -137.184288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.184288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.227803 (E_RNA) where: Base-Base interactions energy: -68.646 where: short stacking energy: -30.752 Base-Backbone interact. energy: 0.968 local terms energy: -69.548897 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -1.034 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: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -138.746935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.746935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.750251 (E_RNA) where: Base-Base interactions energy: -70.319 where: short stacking energy: -42.811 Base-Backbone interact. energy: -0.331 local terms energy: -68.100019 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -7.586 tors. eta vs tors. theta energy: -6.600 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: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -307.280214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.280214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.287194 (E_RNA) where: Base-Base interactions energy: -194.203 where: short stacking energy: -111.604 Base-Backbone interact. energy: -0.006 local terms energy: -113.078018 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -34.589 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: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -294.222339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.222339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.222339 (E_RNA) where: Base-Base interactions energy: -190.403 where: short stacking energy: -112.061 Base-Backbone interact. energy: -0.171 local terms energy: -103.648633 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -14.200 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -29.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -276.108707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.108707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.120454 (E_RNA) where: Base-Base interactions energy: -169.915 where: short stacking energy: -93.472 Base-Backbone interact. energy: -0.007 local terms energy: -106.198615 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -27.334 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: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -199.374132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.374132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.374132 (E_RNA) where: Base-Base interactions energy: -109.706 where: short stacking energy: -64.829 Base-Backbone interact. energy: -0.176 local terms energy: -89.491936 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -16.660 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: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -193.506001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.506001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.506001 (E_RNA) where: Base-Base interactions energy: -109.497 where: short stacking energy: -66.734 Base-Backbone interact. energy: -0.267 local terms energy: -83.741785 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -13.225 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: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -195.168077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.168077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.203498 (E_RNA) where: Base-Base interactions energy: -112.560 where: short stacking energy: -69.425 Base-Backbone interact. energy: -0.025 local terms energy: -82.617819 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -18.961 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: 60 Temperature: 1.200000 Total energy: -171.461102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.461102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.490207 (E_RNA) where: Base-Base interactions energy: -94.774 where: short stacking energy: -65.033 Base-Backbone interact. energy: -0.196 local terms energy: -76.520518 where: bonds (distance) C4'-P energy: -11.068 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -16.117 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: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -154.872923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.872923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.913423 (E_RNA) where: Base-Base interactions energy: -73.582 where: short stacking energy: -46.004 Base-Backbone interact. energy: -0.149 local terms energy: -81.182328 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -8.303 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: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -144.422851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.422851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.422851 (E_RNA) where: Base-Base interactions energy: -72.474 where: short stacking energy: -44.801 Base-Backbone interact. energy: 0.981 local terms energy: -72.930063 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -10.697 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -13.712 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: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -150.955966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.955966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.006274 (E_RNA) where: Base-Base interactions energy: -78.842 where: short stacking energy: -45.577 Base-Backbone interact. energy: -0.451 local terms energy: -71.713183 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -13.030 flat angles P-C4'-P energy: -8.391 tors. eta vs tors. theta energy: -11.236 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: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -296.571362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.571362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.601037 (E_RNA) where: Base-Base interactions energy: -182.232 where: short stacking energy: -103.542 Base-Backbone interact. energy: -0.005 local terms energy: -114.364425 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -30.871 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: 61 Temperature: 0.950000 Total energy: -291.956759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.956759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.997320 (E_RNA) where: Base-Base interactions energy: -183.961 where: short stacking energy: -102.044 Base-Backbone interact. energy: -0.075 local terms energy: -107.960740 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -28.679 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: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -264.089299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.089299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.128812 (E_RNA) where: Base-Base interactions energy: -160.316 where: short stacking energy: -87.052 Base-Backbone interact. energy: -0.153 local terms energy: -103.659957 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -25.102 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: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -213.000652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.000652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.020925 (E_RNA) where: Base-Base interactions energy: -123.896 where: short stacking energy: -79.717 Base-Backbone interact. energy: 1.470 local terms energy: -90.594559 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -21.467 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: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -174.764615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.764615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.764615 (E_RNA) where: Base-Base interactions energy: -90.204 where: short stacking energy: -46.300 Base-Backbone interact. energy: -0.710 local terms energy: -83.850110 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -7.928 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. 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: -176.996310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.996310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.070325 (E_RNA) where: Base-Base interactions energy: -100.153 where: short stacking energy: -62.394 Base-Backbone interact. energy: -0.004 local terms energy: -76.914022 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -13.431 flat angles P-C4'-P energy: -6.474 tors. eta vs tors. theta energy: -19.725 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: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -150.685769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.685769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.711872 (E_RNA) where: Base-Base interactions energy: -81.079 where: short stacking energy: -47.330 Base-Backbone interact. energy: -0.277 local terms energy: -69.355765 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -7.286 tors. eta vs tors. theta energy: -6.523 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: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -143.610233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.610233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.610233 (E_RNA) where: Base-Base interactions energy: -68.049 where: short stacking energy: -34.106 Base-Backbone interact. energy: -0.460 local terms energy: -75.101299 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -3.331 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: 9, replica: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -150.359756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.359756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.642197 (E_RNA) where: Base-Base interactions energy: -64.237 where: short stacking energy: -36.706 Base-Backbone interact. energy: -0.276 local terms energy: -86.128929 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -13.331 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: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -149.837160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.837160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.837160 (E_RNA) where: Base-Base interactions energy: -79.782 where: short stacking energy: -51.658 Base-Backbone interact. energy: -0.106 local terms energy: -69.949502 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -6.555 Dist. restrs. and SS energy: 0.000 (S_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: 62 Temperature: 0.900000 Total energy: -284.276876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.276876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.276876 (E_RNA) where: Base-Base interactions energy: -174.651 where: short stacking energy: -100.223 Base-Backbone interact. energy: -0.094 local terms energy: -109.532005 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -31.121 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: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -283.468383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.468383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.468383 (E_RNA) where: Base-Base interactions energy: -182.314 where: short stacking energy: -107.023 Base-Backbone interact. energy: -0.018 local terms energy: -101.136753 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -30.308 Dist. restrs. and SS energy: 0.000 (S_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: 62 Temperature: 1.000000 Total energy: -281.074849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.074849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.074849 (E_RNA) where: Base-Base interactions energy: -175.727 where: short stacking energy: -96.522 Base-Backbone interact. energy: -0.015 local terms energy: -105.332814 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -32.672 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: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -202.485117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.485117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.485117 (E_RNA) where: Base-Base interactions energy: -117.292 where: short stacking energy: -69.436 Base-Backbone interact. energy: -0.149 local terms energy: -85.044956 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -13.911 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: 5, replica: 10 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -195.101716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.101716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.103152 (E_RNA) where: Base-Base interactions energy: -105.059 where: short stacking energy: -63.763 Base-Backbone interact. energy: -0.030 local terms energy: -90.014627 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -14.511 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: 62 Temperature: 1.150000 Total energy: -166.658461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.658461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.658461 (E_RNA) where: Base-Base interactions energy: -90.029 where: short stacking energy: -58.819 Base-Backbone interact. energy: -0.160 local terms energy: -76.469532 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -14.761 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -15.859 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -171.768147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.768147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.979259 (E_RNA) where: Base-Base interactions energy: -87.862 where: short stacking energy: -45.162 Base-Backbone interact. energy: -0.206 local terms energy: -83.911062 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -12.817 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: 8, replica: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -175.555067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.555067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.589477 (E_RNA) where: Base-Base interactions energy: -88.196 where: short stacking energy: -54.239 Base-Backbone interact. energy: -0.142 local terms energy: -87.251975 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -15.009 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: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -148.218928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.218928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.339951 (E_RNA) where: Base-Base interactions energy: -82.048 where: short stacking energy: -53.437 Base-Backbone interact. energy: -0.077 local terms energy: -66.214995 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -12.413 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -10.176 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: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -127.505595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.505595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.505595 (E_RNA) where: Base-Base interactions energy: -65.436 where: short stacking energy: -39.633 Base-Backbone interact. energy: -0.343 local terms energy: -61.726586 where: bonds (distance) C4'-P energy: -11.862 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: 1.566 Dist. restrs. and SS energy: 0.000 (S_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: 63 Temperature: 0.900000 Total energy: -299.485814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.485814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.489452 (E_RNA) where: Base-Base interactions energy: -184.077 where: short stacking energy: -105.336 Base-Backbone interact. energy: -0.106 local terms energy: -115.306460 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -30.521 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: 63 Temperature: 0.950000 Total energy: -283.814721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.814721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.820591 (E_RNA) where: Base-Base interactions energy: -181.716 where: short stacking energy: -89.542 Base-Backbone interact. energy: -0.147 local terms energy: -101.958019 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -26.092 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: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -290.084261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.084261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.122228 (E_RNA) where: Base-Base interactions energy: -180.568 where: short stacking energy: -105.684 Base-Backbone interact. energy: -0.021 local terms energy: -109.533088 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -32.901 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: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -194.544327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.544327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.544327 (E_RNA) where: Base-Base interactions energy: -111.699 where: short stacking energy: -56.961 Base-Backbone interact. energy: -0.444 local terms energy: -82.400545 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -10.286 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: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -198.633303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.633303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.740869 (E_RNA) where: Base-Base interactions energy: -109.163 where: short stacking energy: -69.213 Base-Backbone interact. energy: -0.324 local terms energy: -89.254153 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -15.354 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: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -183.295700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.295700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.295700 (E_RNA) where: Base-Base interactions energy: -107.327 where: short stacking energy: -64.722 Base-Backbone interact. energy: 0.442 local terms energy: -76.411217 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -9.922 tors. eta vs tors. theta energy: -16.055 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: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -176.081452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.081452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.268798 (E_RNA) where: Base-Base interactions energy: -93.400 where: short stacking energy: -60.846 Base-Backbone interact. energy: -0.203 local terms energy: -82.665851 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -14.114 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: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -151.223585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.223585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.223585 (E_RNA) where: Base-Base interactions energy: -82.669 where: short stacking energy: -45.640 Base-Backbone interact. energy: -0.481 local terms energy: -68.073054 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -12.645 flat angles P-C4'-P energy: -6.578 tors. eta vs tors. theta energy: -7.252 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: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -135.560547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.560547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.560547 (E_RNA) where: Base-Base interactions energy: -65.887 where: short stacking energy: -38.789 Base-Backbone interact. energy: -0.856 local terms energy: -68.817193 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -12.814 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -2.850 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: 10, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -140.390677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.390677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.472570 (E_RNA) where: Base-Base interactions energy: -77.705 where: short stacking energy: -45.939 Base-Backbone interact. energy: 0.655 local terms energy: -63.422299 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -6.669 tors. eta vs tors. theta energy: -0.864 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: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -298.175649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.175649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.175649 (E_RNA) where: Base-Base interactions energy: -183.990 where: short stacking energy: -103.536 Base-Backbone interact. energy: -0.013 local terms energy: -114.173355 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -28.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -287.412897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.412897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.412897 (E_RNA) where: Base-Base interactions energy: -177.344 where: short stacking energy: -102.881 Base-Backbone interact. energy: -0.004 local terms energy: -110.065672 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -32.070 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: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -283.958901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.958901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.958901 (E_RNA) where: Base-Base interactions energy: -178.207 where: short stacking energy: -100.199 Base-Backbone interact. energy: -0.003 local terms energy: -105.748555 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -29.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -195.992898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.992898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.992898 (E_RNA) where: Base-Base interactions energy: -119.939 where: short stacking energy: -62.637 Base-Backbone interact. energy: -0.230 local terms energy: -75.824112 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -5.218 Dist. restrs. and SS energy: 0.000 (S_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: 64 Temperature: 1.100000 Total energy: -187.608792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.608792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.608792 (E_RNA) where: Base-Base interactions energy: -93.115 where: short stacking energy: -57.741 Base-Backbone interact. energy: -0.101 local terms energy: -94.393419 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -14.376 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: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -179.409600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.409600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.413118 (E_RNA) where: Base-Base interactions energy: -103.696 where: short stacking energy: -59.872 Base-Backbone interact. energy: -0.030 local terms energy: -75.687185 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -15.144 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -11.295 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: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -194.398150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.398150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.398150 (E_RNA) where: Base-Base interactions energy: -103.457 where: short stacking energy: -60.437 Base-Backbone interact. energy: -0.170 local terms energy: -90.771128 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -13.161 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -150.582682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.582682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.631575 (E_RNA) where: Base-Base interactions energy: -73.269 where: short stacking energy: -39.254 Base-Backbone interact. energy: -0.118 local terms energy: -77.243670 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -5.696 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: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -149.911237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.911237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.911237 (E_RNA) where: Base-Base interactions energy: -83.102 where: short stacking energy: -42.038 Base-Backbone interact. energy: -0.512 local terms energy: -66.297234 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -0.034 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: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -148.878649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.878649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.887712 (E_RNA) where: Base-Base interactions energy: -81.733 where: short stacking energy: -43.990 Base-Backbone interact. energy: -0.408 local terms energy: -66.747043 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: -3.782 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: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -302.754498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.754498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.764259 (E_RNA) where: Base-Base interactions energy: -186.879 where: short stacking energy: -106.760 Base-Backbone interact. energy: 1.208 local terms energy: -117.093063 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -35.472 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: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -272.982649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.982649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.982649 (E_RNA) where: Base-Base interactions energy: -171.188 where: short stacking energy: -88.180 Base-Backbone interact. energy: -0.013 local terms energy: -101.782103 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -28.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -277.127569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.127569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.158363 (E_RNA) where: Base-Base interactions energy: -170.763 where: short stacking energy: -93.953 Base-Backbone interact. energy: -0.008 local terms energy: -106.386813 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -29.653 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: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -191.206569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.206569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.212224 (E_RNA) where: Base-Base interactions energy: -107.403 where: short stacking energy: -62.231 Base-Backbone interact. energy: 1.105 local terms energy: -84.914324 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -5.115 tors. eta vs tors. theta energy: -16.466 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: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -207.391132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.391132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.632028 (E_RNA) where: Base-Base interactions energy: -118.533 where: short stacking energy: -68.588 Base-Backbone interact. energy: -2.118 local terms energy: -86.981304 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -9.786 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: 65 Temperature: 1.150000 Total energy: -174.143265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.143265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.197787 (E_RNA) where: Base-Base interactions energy: -95.706 where: short stacking energy: -46.972 Base-Backbone interact. energy: 0.062 local terms energy: -78.553602 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -13.636 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -10.001 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: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -188.908558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.908558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.945727 (E_RNA) where: Base-Base interactions energy: -115.940 where: short stacking energy: -63.871 Base-Backbone interact. energy: -0.274 local terms energy: -72.731730 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -14.264 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -8.322 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: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -154.684876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.684876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.684876 (E_RNA) where: Base-Base interactions energy: -81.118 where: short stacking energy: -53.876 Base-Backbone interact. energy: -0.111 local terms energy: -73.455779 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -14.467 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -9.096 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: 9, replica: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -156.700460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.700460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.700460 (E_RNA) where: Base-Base interactions energy: -88.991 where: short stacking energy: -52.423 Base-Backbone interact. energy: -0.295 local terms energy: -67.415290 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -14.954 flat angles P-C4'-P energy: -7.535 tors. eta vs tors. theta energy: -8.133 Dist. restrs. and SS energy: 0.000 (S_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: 65 Temperature: 1.350000 Total energy: -130.810494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.810494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.810494 (E_RNA) where: Base-Base interactions energy: -72.880 where: short stacking energy: -40.654 Base-Backbone interact. energy: -0.049 local terms energy: -57.881864 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -10.774 flat angles P-C4'-P energy: -1.657 tors. eta vs tors. theta energy: -7.799 Dist. restrs. and SS energy: 0.000 (S_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: 66 Temperature: 0.900000 Total energy: -292.549896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.549896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.549896 (E_RNA) where: Base-Base interactions energy: -188.417 where: short stacking energy: -101.678 Base-Backbone interact. energy: -0.003 local terms energy: -104.129755 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -31.055 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: 2, replica: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -269.023104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.023104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.061902 (E_RNA) where: Base-Base interactions energy: -171.349 where: short stacking energy: -96.714 Base-Backbone interact. energy: 0.184 local terms energy: -97.896041 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -15.689 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -26.290 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: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -293.471586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.471586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.497761 (E_RNA) where: Base-Base interactions energy: -180.685 where: short stacking energy: -102.870 Base-Backbone interact. energy: -0.012 local terms energy: -112.801380 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -32.949 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: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -188.607381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.607381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.681738 (E_RNA) where: Base-Base interactions energy: -107.566 where: short stacking energy: -60.203 Base-Backbone interact. energy: -0.472 local terms energy: -80.644365 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -13.232 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -9.219 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: 66 Temperature: 1.100000 Total energy: -194.256572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.256572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.276480 (E_RNA) where: Base-Base interactions energy: -109.596 where: short stacking energy: -64.587 Base-Backbone interact. energy: -0.075 local terms energy: -84.605478 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -17.615 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: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -184.057175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.057175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.069965 (E_RNA) where: Base-Base interactions energy: -107.222 where: short stacking energy: -60.053 Base-Backbone interact. energy: -0.371 local terms energy: -76.476218 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -9.589 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: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -174.414462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.414462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.472985 (E_RNA) where: Base-Base interactions energy: -93.755 where: short stacking energy: -61.397 Base-Backbone interact. energy: 0.480 local terms energy: -81.197941 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -7.946 tors. eta vs tors. theta energy: -15.064 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: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -168.282872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.282872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.313545 (E_RNA) where: Base-Base interactions energy: -86.208 where: short stacking energy: -50.819 Base-Backbone interact. energy: -0.326 local terms energy: -81.779449 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -16.111 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: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -138.908688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.908688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.918667 (E_RNA) where: Base-Base interactions energy: -76.502 where: short stacking energy: -44.552 Base-Backbone interact. energy: 0.068 local terms energy: -62.484900 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -4.174 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: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -125.360951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.360951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.786987 (E_RNA) where: Base-Base interactions energy: -53.748 where: short stacking energy: -33.642 Base-Backbone interact. energy: -1.136 local terms energy: -70.902873 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -6.105 tors. eta vs tors. theta energy: -8.124 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: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -296.536669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.536669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.558495 (E_RNA) where: Base-Base interactions energy: -185.616 where: short stacking energy: -98.655 Base-Backbone interact. energy: -0.084 local terms energy: -110.858378 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -28.568 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: 67 Temperature: 0.950000 Total energy: -276.034603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.034603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.093781 (E_RNA) where: Base-Base interactions energy: -167.650 where: short stacking energy: -101.972 Base-Backbone interact. energy: -0.197 local terms energy: -108.246741 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -28.912 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: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -287.090225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.090225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.090225 (E_RNA) where: Base-Base interactions energy: -176.706 where: short stacking energy: -89.514 Base-Backbone interact. energy: -0.411 local terms energy: -109.973708 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -29.932 Dist. restrs. and SS energy: 0.000 (S_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: 67 Temperature: 1.050000 Total energy: -182.398778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.398778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.409478 (E_RNA) where: Base-Base interactions energy: -104.371 where: short stacking energy: -68.250 Base-Backbone interact. energy: -0.321 local terms energy: -77.717000 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -9.954 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: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -190.429216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.429216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.486861 (E_RNA) where: Base-Base interactions energy: -104.101 where: short stacking energy: -61.096 Base-Backbone interact. energy: -0.767 local terms energy: -85.619512 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -13.702 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -18.077 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: 67 Temperature: 1.150000 Total energy: -176.319089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.319089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.319089 (E_RNA) where: Base-Base interactions energy: -95.629 where: short stacking energy: -61.186 Base-Backbone interact. energy: -0.874 local terms energy: -79.816212 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -10.018 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: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -148.181888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.181888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.181888 (E_RNA) where: Base-Base interactions energy: -69.363 where: short stacking energy: -38.441 Base-Backbone interact. energy: -1.139 local terms energy: -77.679634 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -5.179 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: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -158.478184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.478184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.659721 (E_RNA) where: Base-Base interactions energy: -91.462 where: short stacking energy: -46.233 Base-Backbone interact. energy: -0.017 local terms energy: -67.180830 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -8.800 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: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -157.197287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.197287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.309880 (E_RNA) where: Base-Base interactions energy: -79.203 where: short stacking energy: -42.299 Base-Backbone interact. energy: -1.020 local terms energy: -77.086800 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -7.819 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: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -147.417705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.417705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.509088 (E_RNA) where: Base-Base interactions energy: -80.666 where: short stacking energy: -52.289 Base-Backbone interact. energy: -0.207 local terms energy: -66.635676 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -6.562 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: 68 Temperature: 0.900000 Total energy: -287.223186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.223186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.264480 (E_RNA) where: Base-Base interactions energy: -180.117 where: short stacking energy: -100.234 Base-Backbone interact. energy: -0.161 local terms energy: -106.986807 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -27.109 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: 3 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -271.836357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.836357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.836357 (E_RNA) where: Base-Base interactions energy: -173.988 where: short stacking energy: -94.740 Base-Backbone interact. energy: -0.125 local terms energy: -97.723816 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -24.852 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: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -280.726711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.726711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.782420 (E_RNA) where: Base-Base interactions energy: -167.309 where: short stacking energy: -93.367 Base-Backbone interact. energy: -0.040 local terms energy: -113.433455 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -30.714 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: 68 Temperature: 1.050000 Total energy: -223.017098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.017098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.023219 (E_RNA) where: Base-Base interactions energy: -133.910 where: short stacking energy: -89.836 Base-Backbone interact. energy: -0.125 local terms energy: -88.988273 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -13.252 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -23.833 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: 10 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -171.582267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.582267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.586813 (E_RNA) where: Base-Base interactions energy: -88.738 where: short stacking energy: -62.477 Base-Backbone interact. energy: -0.111 local terms energy: -82.737847 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -10.587 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: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -187.845060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.845060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.850363 (E_RNA) where: Base-Base interactions energy: -110.839 where: short stacking energy: -63.578 Base-Backbone interact. energy: -0.050 local terms energy: -76.960455 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -11.644 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -18.686 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: 68 Temperature: 1.200000 Total energy: -149.605817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.605817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.608303 (E_RNA) where: Base-Base interactions energy: -80.536 where: short stacking energy: -50.753 Base-Backbone interact. energy: -0.571 local terms energy: -68.501840 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -2.868 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: 4 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -181.062079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.062079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.084191 (E_RNA) where: Base-Base interactions energy: -100.785 where: short stacking energy: -59.857 Base-Backbone interact. energy: -0.757 local terms energy: -79.542617 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -13.777 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -16.698 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: 68 Temperature: 1.300000 Total energy: -163.372617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.372617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.410503 (E_RNA) where: Base-Base interactions energy: -86.280 where: short stacking energy: -54.060 Base-Backbone interact. energy: -0.375 local terms energy: -76.755398 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -14.876 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -11.211 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: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -128.813672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.813672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.890637 (E_RNA) where: Base-Base interactions energy: -64.281 where: short stacking energy: -34.429 Base-Backbone interact. energy: -0.426 local terms energy: -64.183312 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -9.874 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -5.516 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: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -286.576868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.576868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.608333 (E_RNA) where: Base-Base interactions energy: -178.600 where: short stacking energy: -98.554 Base-Backbone interact. energy: -0.748 local terms energy: -107.260224 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -26.162 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: 69 Temperature: 0.950000 Total energy: -283.745479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.745479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.834199 (E_RNA) where: Base-Base interactions energy: -178.072 where: short stacking energy: -104.282 Base-Backbone interact. energy: -0.046 local terms energy: -105.715652 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -28.462 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: 3, replica: 3 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -252.165189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.165189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.199185 (E_RNA) where: Base-Base interactions energy: -158.614 where: short stacking energy: -83.128 Base-Backbone interact. energy: -0.037 local terms energy: -93.548582 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -20.994 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: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -209.100588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.100588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.116514 (E_RNA) where: Base-Base interactions energy: -110.605 where: short stacking energy: -64.382 Base-Backbone interact. energy: -0.036 local terms energy: -98.475887 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -17.727 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: 69 Temperature: 1.100000 Total energy: -210.010639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.010639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.062323 (E_RNA) where: Base-Base interactions energy: -115.282 where: short stacking energy: -66.114 Base-Backbone interact. energy: -0.306 local terms energy: -94.473550 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -19.160 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: 69 Temperature: 1.150000 Total energy: -197.599449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.599449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.627356 (E_RNA) where: Base-Base interactions energy: -103.543 where: short stacking energy: -64.133 Base-Backbone interact. energy: -0.094 local terms energy: -93.990469 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -18.794 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: 69 Temperature: 1.200000 Total energy: -152.093624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.093624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.102234 (E_RNA) where: Base-Base interactions energy: -77.089 where: short stacking energy: -50.540 Base-Backbone interact. energy: -0.160 local terms energy: -74.853443 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -8.612 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: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -154.445593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.445593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.477750 (E_RNA) where: Base-Base interactions energy: -85.202 where: short stacking energy: -52.124 Base-Backbone interact. energy: -0.241 local terms energy: -69.034150 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -6.077 tors. eta vs tors. theta energy: -4.670 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: 4 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -153.826234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.826234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.858554 (E_RNA) where: Base-Base interactions energy: -90.643 where: short stacking energy: -52.813 Base-Backbone interact. energy: 0.656 local terms energy: -63.871922 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -2.868 tors. eta vs tors. theta energy: -7.247 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: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -135.856097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.856097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.877365 (E_RNA) where: Base-Base interactions energy: -65.411 where: short stacking energy: -38.125 Base-Backbone interact. energy: -0.418 local terms energy: -70.047660 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -6.307 tors. eta vs tors. theta energy: -6.348 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: 70 Temperature: 0.900000 Total energy: -294.678038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.678038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.678038 (E_RNA) where: Base-Base interactions energy: -185.833 where: short stacking energy: -102.900 Base-Backbone interact. energy: -0.017 local terms energy: -108.827921 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -14.607 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: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -285.748269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.748269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.748269 (E_RNA) where: Base-Base interactions energy: -177.478 where: short stacking energy: -94.408 Base-Backbone interact. energy: -0.947 local terms energy: -107.323554 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -32.790 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: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -263.010536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.010536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.037752 (E_RNA) where: Base-Base interactions energy: -166.754 where: short stacking energy: -88.914 Base-Backbone interact. energy: -0.067 local terms energy: -96.217242 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -26.959 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: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -199.871014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.871014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.871014 (E_RNA) where: Base-Base interactions energy: -101.533 where: short stacking energy: -69.553 Base-Backbone interact. energy: -0.155 local terms energy: -98.183240 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -18.600 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: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -188.114000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.114000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.542927 (E_RNA) where: Base-Base interactions energy: -98.216 where: short stacking energy: -51.660 Base-Backbone interact. energy: -0.302 local terms energy: -90.025080 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -18.729 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: 6, replica: 2 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -180.026050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.026050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.117985 (E_RNA) where: Base-Base interactions energy: -103.100 where: short stacking energy: -47.182 Base-Backbone interact. energy: 0.659 local terms energy: -77.677286 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -10.065 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: 70 Temperature: 1.200000 Total energy: -153.863050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.863050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.940829 (E_RNA) where: Base-Base interactions energy: -76.069 where: short stacking energy: -49.907 Base-Backbone interact. energy: -0.119 local terms energy: -77.753001 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -4.138 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: 70 Temperature: 1.250000 Total energy: -158.741882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.741882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.795184 (E_RNA) where: Base-Base interactions energy: -76.274 where: short stacking energy: -55.599 Base-Backbone interact. energy: 0.532 local terms energy: -83.053757 where: bonds (distance) C4'-P energy: -12.637 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -12.888 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: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -148.718603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.718603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.718603 (E_RNA) where: Base-Base interactions energy: -75.352 where: short stacking energy: -44.889 Base-Backbone interact. energy: -0.739 local terms energy: -72.627666 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -15.575 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -5.487 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: 10, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -132.033850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.033850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.200533 (E_RNA) where: Base-Base interactions energy: -64.896 where: short stacking energy: -33.659 Base-Backbone interact. energy: -0.597 local terms energy: -66.706666 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -0.589 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: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -300.955082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.955082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.986678 (E_RNA) where: Base-Base interactions energy: -192.734 where: short stacking energy: -108.371 Base-Backbone interact. energy: 0.038 local terms energy: -108.290793 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -29.773 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: 3 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -288.612414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.612414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.612414 (E_RNA) where: Base-Base interactions energy: -181.956 where: short stacking energy: -99.767 Base-Backbone interact. energy: -0.008 local terms energy: -106.648507 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -30.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -278.537183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.537183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.537183 (E_RNA) where: Base-Base interactions energy: -175.889 where: short stacking energy: -92.013 Base-Backbone interact. energy: 0.163 local terms energy: -102.811389 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -26.408 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: 4, replica: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -223.987863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.987863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.004667 (E_RNA) where: Base-Base interactions energy: -121.070 where: short stacking energy: -69.880 Base-Backbone interact. energy: -0.571 local terms energy: -102.363840 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -16.542 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: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -188.887352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.887352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.985996 (E_RNA) where: Base-Base interactions energy: -100.752 where: short stacking energy: -64.210 Base-Backbone interact. energy: 0.794 local terms energy: -89.028278 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -17.148 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: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -187.217965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.217965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.266689 (E_RNA) where: Base-Base interactions energy: -101.807 where: short stacking energy: -56.527 Base-Backbone interact. energy: -0.153 local terms energy: -85.306120 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -14.546 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: 71 Temperature: 1.200000 Total energy: -152.620674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.620674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.651121 (E_RNA) where: Base-Base interactions energy: -80.820 where: short stacking energy: -52.227 Base-Backbone interact. energy: -0.147 local terms energy: -71.684225 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -4.537 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: 71 Temperature: 1.250000 Total energy: -178.390943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.390943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.390943 (E_RNA) where: Base-Base interactions energy: -96.310 where: short stacking energy: -57.427 Base-Backbone interact. energy: -0.074 local terms energy: -82.007284 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -12.127 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: 9, replica: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -160.063336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.063336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.140823 (E_RNA) where: Base-Base interactions energy: -82.278 where: short stacking energy: -49.271 Base-Backbone interact. energy: -0.299 local terms energy: -77.563878 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: -11.713 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: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -153.429725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.429725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.429725 (E_RNA) where: Base-Base interactions energy: -75.775 where: short stacking energy: -45.124 Base-Backbone interact. energy: -1.297 local terms energy: -76.357083 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -3.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -302.364127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.364127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.374369 (E_RNA) where: Base-Base interactions energy: -182.960 where: short stacking energy: -103.658 Base-Backbone interact. energy: -0.000 local terms energy: -119.413936 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -31.444 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: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -285.296400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.296400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.303160 (E_RNA) where: Base-Base interactions energy: -175.074 where: short stacking energy: -104.852 Base-Backbone interact. energy: -0.103 local terms energy: -110.126437 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -31.539 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: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -271.859717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.859717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.865395 (E_RNA) where: Base-Base interactions energy: -172.299 where: short stacking energy: -88.318 Base-Backbone interact. energy: -0.468 local terms energy: -99.098402 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -14.849 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -26.635 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: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -191.327265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.327265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.421939 (E_RNA) where: Base-Base interactions energy: -106.140 where: short stacking energy: -63.893 Base-Backbone interact. energy: 0.040 local terms energy: -85.321989 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -17.981 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: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -204.698541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.698541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.742975 (E_RNA) where: Base-Base interactions energy: -112.744 where: short stacking energy: -73.530 Base-Backbone interact. energy: -0.797 local terms energy: -91.201433 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -19.577 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: 72 Temperature: 1.150000 Total energy: -172.699886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.699886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.747664 (E_RNA) where: Base-Base interactions energy: -99.225 where: short stacking energy: -54.197 Base-Backbone interact. energy: -0.472 local terms energy: -73.050701 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -9.843 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: 72 Temperature: 1.200000 Total energy: -163.172881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.172881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.445205 (E_RNA) where: Base-Base interactions energy: -91.434 where: short stacking energy: -51.546 Base-Backbone interact. energy: -0.200 local terms energy: -71.811203 where: bonds (distance) C4'-P energy: -12.236 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -8.120 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: 8, replica: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -153.922709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.922709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.922709 (E_RNA) where: Base-Base interactions energy: -77.372 where: short stacking energy: -43.066 Base-Backbone interact. energy: -0.484 local terms energy: -76.065972 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -5.066 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: 9, replica: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -153.826016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.826016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.872491 (E_RNA) where: Base-Base interactions energy: -75.109 where: short stacking energy: -43.285 Base-Backbone interact. energy: 0.866 local terms energy: -79.629419 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -6.843 tors. eta vs tors. theta energy: -13.950 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: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -134.398807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.398807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.570019 (E_RNA) where: Base-Base interactions energy: -69.423 where: short stacking energy: -46.089 Base-Backbone interact. energy: -0.635 local terms energy: -64.511183 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -2.812 tors. eta vs tors. theta energy: -3.737 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: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -305.546830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.546830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.546830 (E_RNA) where: Base-Base interactions energy: -192.950 where: short stacking energy: -116.557 Base-Backbone interact. energy: -0.088 local terms energy: -112.508558 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -29.714 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: 2, replica: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -266.929563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.929563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.008817 (E_RNA) where: Base-Base interactions energy: -163.270 where: short stacking energy: -87.811 Base-Backbone interact. energy: -0.072 local terms energy: -103.667769 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -24.285 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: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -276.324655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.324655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.431174 (E_RNA) where: Base-Base interactions energy: -173.714 where: short stacking energy: -95.270 Base-Backbone interact. energy: -0.025 local terms energy: -102.692103 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -26.151 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: 4, replica: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -194.122643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.122643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.122643 (E_RNA) where: Base-Base interactions energy: -108.802 where: short stacking energy: -62.143 Base-Backbone interact. energy: -0.321 local terms energy: -84.999546 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -15.553 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -12.099 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: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -166.838777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.838777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.839947 (E_RNA) where: Base-Base interactions energy: -85.731 where: short stacking energy: -56.514 Base-Backbone interact. energy: -0.192 local terms energy: -80.916819 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -7.163 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: 73 Temperature: 1.150000 Total energy: -190.193284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.193284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.193284 (E_RNA) where: Base-Base interactions energy: -104.957 where: short stacking energy: -61.435 Base-Backbone interact. energy: -0.097 local terms energy: -85.139182 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -14.522 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: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -173.620877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.620877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.620877 (E_RNA) where: Base-Base interactions energy: -97.580 where: short stacking energy: -60.474 Base-Backbone interact. energy: -0.600 local terms energy: -75.440373 where: bonds (distance) C4'-P energy: -12.800 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -11.079 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: 8, replica: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -164.609302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.609302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.609302 (E_RNA) where: Base-Base interactions energy: -87.022 where: short stacking energy: -43.897 Base-Backbone interact. energy: -0.191 local terms energy: -77.396361 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -4.877 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: 9, replica: 7 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -157.117096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.117096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.151288 (E_RNA) where: Base-Base interactions energy: -81.394 where: short stacking energy: -51.707 Base-Backbone interact. energy: 1.312 local terms energy: -77.069884 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -6.135 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: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -128.831614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.831614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.128392 (E_RNA) where: Base-Base interactions energy: -65.888 where: short stacking energy: -28.973 Base-Backbone interact. energy: -0.255 local terms energy: -62.985685 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -1.758 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: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -293.518250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.518250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.533191 (E_RNA) where: Base-Base interactions energy: -190.870 where: short stacking energy: -104.671 Base-Backbone interact. energy: -0.195 local terms energy: -102.468253 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -28.410 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: 74 Temperature: 0.950000 Total energy: -275.162908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.162908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.184127 (E_RNA) where: Base-Base interactions energy: -174.825 where: short stacking energy: -90.201 Base-Backbone interact. energy: -0.157 local terms energy: -100.202218 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -13.366 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -29.804 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: 74 Temperature: 1.000000 Total energy: -272.386758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.386758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.386758 (E_RNA) where: Base-Base interactions energy: -168.414 where: short stacking energy: -101.277 Base-Backbone interact. energy: 0.397 local terms energy: -104.369186 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -29.300 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: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -197.084170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.084170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.104987 (E_RNA) where: Base-Base interactions energy: -108.357 where: short stacking energy: -69.383 Base-Backbone interact. energy: -0.030 local terms energy: -88.717071 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -15.894 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -13.733 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: 74 Temperature: 1.100000 Total energy: -185.617824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.617824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.617824 (E_RNA) where: Base-Base interactions energy: -110.011 where: short stacking energy: -70.140 Base-Backbone interact. energy: 1.107 local terms energy: -76.713909 where: bonds (distance) C4'-P energy: -14.432 bonds (distance) P-C4' energy: -13.702 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -16.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -162.059620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.059620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.059620 (E_RNA) where: Base-Base interactions energy: -89.638 where: short stacking energy: -56.152 Base-Backbone interact. energy: 0.626 local terms energy: -73.046656 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -16.109 flat angles P-C4'-P energy: -9.010 tors. eta vs tors. theta energy: -12.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -175.708837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.708837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.896771 (E_RNA) where: Base-Base interactions energy: -91.670 where: short stacking energy: -50.771 Base-Backbone interact. energy: -0.128 local terms energy: -84.099125 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -12.467 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: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -162.937491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.937491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.947427 (E_RNA) where: Base-Base interactions energy: -92.399 where: short stacking energy: -50.751 Base-Backbone interact. energy: -0.535 local terms energy: -70.012897 where: bonds (distance) C4'-P energy: -12.556 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -2.734 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: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -152.590578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.590578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.631095 (E_RNA) where: Base-Base interactions energy: -79.450 where: short stacking energy: -46.377 Base-Backbone interact. energy: -0.046 local terms energy: -73.134779 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -14.212 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -7.787 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: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -118.756860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.756860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.040171 (E_RNA) where: Base-Base interactions energy: -64.930 where: short stacking energy: -36.545 Base-Backbone interact. energy: -0.592 local terms energy: -53.518200 where: bonds (distance) C4'-P energy: -12.220 bonds (distance) P-C4' energy: -14.262 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -1.613 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: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -291.884689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.884689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.884689 (E_RNA) where: Base-Base interactions energy: -187.585 where: short stacking energy: -104.476 Base-Backbone interact. energy: -0.010 local terms energy: -104.289547 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -29.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -278.105149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.105149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.105149 (E_RNA) where: Base-Base interactions energy: -168.118 where: short stacking energy: -94.325 Base-Backbone interact. energy: -0.611 local terms energy: -109.376875 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -28.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -263.108812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.108812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.108812 (E_RNA) where: Base-Base interactions energy: -169.737 where: short stacking energy: -91.769 Base-Backbone interact. energy: -1.403 local terms energy: -91.968645 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -24.806 Dist. restrs. and SS energy: 0.000 (S_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: -200.884446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.884446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.884446 (E_RNA) where: Base-Base interactions energy: -104.475 where: short stacking energy: -69.796 Base-Backbone interact. energy: -0.127 local terms energy: -96.283019 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -19.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -227.106095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.106095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.197729 (E_RNA) where: Base-Base interactions energy: -125.566 where: short stacking energy: -83.465 Base-Backbone interact. energy: -0.065 local terms energy: -101.566320 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -24.812 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: 6, replica: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -184.683703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.683703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.683703 (E_RNA) where: Base-Base interactions energy: -101.224 where: short stacking energy: -57.318 Base-Backbone interact. energy: -0.178 local terms energy: -83.281110 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -15.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -164.269981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.269981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.285825 (E_RNA) where: Base-Base interactions energy: -99.477 where: short stacking energy: -48.227 Base-Backbone interact. energy: 0.336 local terms energy: -65.145526 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -3.951 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: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -150.670387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.670387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.673894 (E_RNA) where: Base-Base interactions energy: -78.420 where: short stacking energy: -49.147 Base-Backbone interact. energy: -0.120 local terms energy: -72.133990 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -9.332 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: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -143.331742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.331742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.339407 (E_RNA) where: Base-Base interactions energy: -69.915 where: short stacking energy: -32.933 Base-Backbone interact. energy: 0.369 local terms energy: -73.793064 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -6.171 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: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -139.734360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.734360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.734360 (E_RNA) where: Base-Base interactions energy: -74.465 where: short stacking energy: -36.888 Base-Backbone interact. energy: -0.248 local terms energy: -65.022125 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -7.519 tors. eta vs tors. theta energy: -4.188 Dist. restrs. and SS energy: 0.000 (S_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: 76 Temperature: 0.900000 Total energy: -289.787933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.787933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.787933 (E_RNA) where: Base-Base interactions energy: -179.293 where: short stacking energy: -97.248 Base-Backbone interact. energy: -0.087 local terms energy: -110.407739 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -29.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -278.076403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.076403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.451384 (E_RNA) where: Base-Base interactions energy: -173.115 where: short stacking energy: -91.130 Base-Backbone interact. energy: -0.636 local terms energy: -104.700383 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -23.786 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: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -272.232864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.232864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.259408 (E_RNA) where: Base-Base interactions energy: -166.465 where: short stacking energy: -86.403 Base-Backbone interact. energy: 0.728 local terms energy: -106.522344 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -23.856 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: 76 Temperature: 1.050000 Total energy: -183.054649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.054649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.080908 (E_RNA) where: Base-Base interactions energy: -98.000 where: short stacking energy: -63.542 Base-Backbone interact. energy: -0.147 local terms energy: -84.934363 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -16.752 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: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -255.706555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.706555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.729432 (E_RNA) where: Base-Base interactions energy: -155.468 where: short stacking energy: -86.248 Base-Backbone interact. energy: -0.177 local terms energy: -100.084876 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -25.902 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: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -188.910805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.910805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.940433 (E_RNA) where: Base-Base interactions energy: -109.091 where: short stacking energy: -65.427 Base-Backbone interact. energy: -0.118 local terms energy: -79.731159 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -15.503 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -12.828 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: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -163.724599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.724599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.724599 (E_RNA) where: Base-Base interactions energy: -86.395 where: short stacking energy: -38.211 Base-Backbone interact. energy: -0.182 local terms energy: -77.148169 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -2.410 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: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -159.370351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.370351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.580687 (E_RNA) where: Base-Base interactions energy: -76.985 where: short stacking energy: -50.066 Base-Backbone interact. energy: -0.306 local terms energy: -82.290079 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -10.410 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: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -156.423186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.423186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.489997 (E_RNA) where: Base-Base interactions energy: -90.188 where: short stacking energy: -42.826 Base-Backbone interact. energy: 0.001 local terms energy: -66.303317 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -12.701 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -8.303 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: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -134.640452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.640452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.640452 (E_RNA) where: Base-Base interactions energy: -64.830 where: short stacking energy: -34.824 Base-Backbone interact. energy: -0.176 local terms energy: -69.634451 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -3.544 Dist. restrs. and SS energy: 0.000 (S_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: 77 Temperature: 0.900000 Total energy: -287.729424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.729424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.851629 (E_RNA) where: Base-Base interactions energy: -178.092 where: short stacking energy: -97.838 Base-Backbone interact. energy: -0.004 local terms energy: -109.755288 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -28.754 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: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -286.468365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.468365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.538416 (E_RNA) where: Base-Base interactions energy: -186.755 where: short stacking energy: -92.657 Base-Backbone interact. energy: -0.183 local terms energy: -99.599946 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -28.214 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: 3, replica: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -279.157010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.157010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.191802 (E_RNA) where: Base-Base interactions energy: -169.291 where: short stacking energy: -88.629 Base-Backbone interact. energy: -0.060 local terms energy: -109.839875 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -25.173 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: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -253.161607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.161607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.231347 (E_RNA) where: Base-Base interactions energy: -157.310 where: short stacking energy: -75.419 Base-Backbone interact. energy: -0.130 local terms energy: -95.791965 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -20.989 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: 77 Temperature: 1.100000 Total energy: -192.776764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.776764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.948472 (E_RNA) where: Base-Base interactions energy: -113.180 where: short stacking energy: -56.944 Base-Backbone interact. energy: 0.158 local terms energy: -79.926655 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -7.543 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: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -184.689062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.689062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.748536 (E_RNA) where: Base-Base interactions energy: -101.746 where: short stacking energy: -60.059 Base-Backbone interact. energy: -0.154 local terms energy: -82.848025 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -13.005 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -12.172 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: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -162.959910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.959910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.959910 (E_RNA) where: Base-Base interactions energy: -84.170 where: short stacking energy: -40.603 Base-Backbone interact. energy: 0.429 local terms energy: -79.218820 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -2.740 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: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -155.185695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.185695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.185695 (E_RNA) where: Base-Base interactions energy: -78.659 where: short stacking energy: -40.205 Base-Backbone interact. energy: -0.080 local terms energy: -76.446856 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -4.493 Dist. restrs. and SS energy: -0.000 (S_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: 77 Temperature: 1.300000 Total energy: -143.419160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.419160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.507810 (E_RNA) where: Base-Base interactions energy: -77.853 where: short stacking energy: -38.857 Base-Backbone interact. energy: -0.230 local terms energy: -65.424149 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -11.649 flat angles C4'-P-C4' energy: -16.247 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -11.003 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: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -141.308099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.308099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.417148 (E_RNA) where: Base-Base interactions energy: -68.780 where: short stacking energy: -40.076 Base-Backbone interact. energy: -0.067 local terms energy: -72.570090 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -7.522 tors. eta vs tors. theta energy: -9.626 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: 1, replica: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -288.759686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.759686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.969744 (E_RNA) where: Base-Base interactions energy: -175.588 where: short stacking energy: -96.462 Base-Backbone interact. energy: -0.005 local terms energy: -113.376728 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -29.491 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: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -286.257635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.257635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.263465 (E_RNA) where: Base-Base interactions energy: -180.913 where: short stacking energy: -91.281 Base-Backbone interact. energy: -0.135 local terms energy: -105.216019 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -24.368 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: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -263.579348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.579348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.657833 (E_RNA) where: Base-Base interactions energy: -167.457 where: short stacking energy: -91.455 Base-Backbone interact. energy: -0.009 local terms energy: -96.191532 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -11.335 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -25.018 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: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -258.190589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.190589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.190589 (E_RNA) where: Base-Base interactions energy: -154.016 where: short stacking energy: -83.624 Base-Backbone interact. energy: -0.110 local terms energy: -104.064094 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -20.490 Dist. restrs. and SS energy: 0.000 (S_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: 78 Temperature: 1.100000 Total energy: -199.338981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.338981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.338981 (E_RNA) where: Base-Base interactions energy: -107.203 where: short stacking energy: -63.849 Base-Backbone interact. energy: -0.091 local terms energy: -92.044886 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -18.060 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: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -209.848323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.848323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.854181 (E_RNA) where: Base-Base interactions energy: -119.555 where: short stacking energy: -60.847 Base-Backbone interact. energy: -0.335 local terms energy: -89.964790 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -18.051 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -20.581 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: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -162.268585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.268585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.332394 (E_RNA) where: Base-Base interactions energy: -76.925 where: short stacking energy: -45.899 Base-Backbone interact. energy: -0.098 local terms energy: -85.308701 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -10.772 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: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -166.988725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.988725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.000097 (E_RNA) where: Base-Base interactions energy: -87.154 where: short stacking energy: -51.488 Base-Backbone interact. energy: -0.390 local terms energy: -79.456413 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -7.207 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: 78 Temperature: 1.300000 Total energy: -141.221286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.221286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.233512 (E_RNA) where: Base-Base interactions energy: -73.943 where: short stacking energy: -47.543 Base-Backbone interact. energy: 3.276 local terms energy: -70.566386 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -5.732 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: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -127.206381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.206381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.212577 (E_RNA) where: Base-Base interactions energy: -54.654 where: short stacking energy: -28.852 Base-Backbone interact. energy: -0.114 local terms energy: -72.445253 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -3.230 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: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -286.969846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.969846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.066679 (E_RNA) where: Base-Base interactions energy: -179.410 where: short stacking energy: -107.296 Base-Backbone interact. energy: -0.007 local terms energy: -107.649146 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -30.670 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: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -292.209834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.209834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.634003 (E_RNA) where: Base-Base interactions energy: -177.942 where: short stacking energy: -102.694 Base-Backbone interact. energy: -0.024 local terms energy: -114.667638 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -34.130 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: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -263.535067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.535067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.535067 (E_RNA) where: Base-Base interactions energy: -169.778 where: short stacking energy: -91.337 Base-Backbone interact. energy: -0.034 local terms energy: -93.723438 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -13.558 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -27.094 Dist. restrs. and SS energy: 0.000 (S_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: 79 Temperature: 1.050000 Total energy: -269.012183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.012183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.106563 (E_RNA) where: Base-Base interactions energy: -161.999 where: short stacking energy: -89.140 Base-Backbone interact. energy: -0.097 local terms energy: -107.010404 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -27.600 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: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -183.814486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.814486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.821188 (E_RNA) where: Base-Base interactions energy: -97.492 where: short stacking energy: -64.781 Base-Backbone interact. energy: -0.234 local terms energy: -86.095296 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -12.231 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: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -183.513264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.513264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.513264 (E_RNA) where: Base-Base interactions energy: -107.921 where: short stacking energy: -53.695 Base-Backbone interact. energy: -0.625 local terms energy: -74.966914 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -6.683 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: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -172.947904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.947904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.974827 (E_RNA) where: Base-Base interactions energy: -96.747 where: short stacking energy: -56.815 Base-Backbone interact. energy: -0.083 local terms energy: -76.145036 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -9.386 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: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -146.392436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.392436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.470183 (E_RNA) where: Base-Base interactions energy: -68.110 where: short stacking energy: -41.744 Base-Backbone interact. energy: -0.122 local terms energy: -78.238308 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -8.769 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: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -143.404250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.404250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.404250 (E_RNA) where: Base-Base interactions energy: -80.239 where: short stacking energy: -47.733 Base-Backbone interact. energy: -0.753 local terms energy: -62.411611 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -14.622 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: 0.060 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: 10, replica: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -125.268643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.268643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.268643 (E_RNA) where: Base-Base interactions energy: -59.229 where: short stacking energy: -34.043 Base-Backbone interact. energy: 0.517 local terms energy: -66.557537 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -4.333 tors. eta vs tors. theta energy: -2.485 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: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -298.571827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.571827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.571827 (E_RNA) where: Base-Base interactions energy: -191.511 where: short stacking energy: -106.652 Base-Backbone interact. energy: -0.134 local terms energy: -106.926556 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -30.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -294.112586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.112586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.112586 (E_RNA) where: Base-Base interactions energy: -183.737 where: short stacking energy: -102.776 Base-Backbone interact. energy: -0.040 local terms energy: -110.336429 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -29.541 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: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -273.270633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.270633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.732456 (E_RNA) where: Base-Base interactions energy: -167.538 where: short stacking energy: -85.232 Base-Backbone interact. energy: -0.014 local terms energy: -106.180667 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -31.572 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -257.415833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.415833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.465490 (E_RNA) where: Base-Base interactions energy: -163.624 where: short stacking energy: -82.153 Base-Backbone interact. energy: -0.203 local terms energy: -93.638465 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -18.983 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: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -199.044085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.044085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.062426 (E_RNA) where: Base-Base interactions energy: -107.221 where: short stacking energy: -66.372 Base-Backbone interact. energy: -0.181 local terms energy: -91.660259 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -17.550 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: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -174.413325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.413325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.601504 (E_RNA) where: Base-Base interactions energy: -89.663 where: short stacking energy: -53.804 Base-Backbone interact. energy: -0.148 local terms energy: -84.790707 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -12.644 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: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -164.192016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.192016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.208800 (E_RNA) where: Base-Base interactions energy: -90.707 where: short stacking energy: -60.327 Base-Backbone interact. energy: 0.079 local terms energy: -73.581371 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -3.708 tors. eta vs tors. theta energy: -14.975 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: 80 Temperature: 1.250000 Total energy: -157.748202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.748202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.883508 (E_RNA) where: Base-Base interactions energy: -84.605 where: short stacking energy: -59.553 Base-Backbone interact. energy: -0.588 local terms energy: -72.690391 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -10.104 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: 9, replica: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -142.242685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.242685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.491714 (E_RNA) where: Base-Base interactions energy: -67.594 where: short stacking energy: -44.905 Base-Backbone interact. energy: -0.190 local terms energy: -74.708144 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -7.691 tors. eta vs tors. theta energy: -8.132 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -143.935426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.935426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.935426 (E_RNA) where: Base-Base interactions energy: -74.043 where: short stacking energy: -36.158 Base-Backbone interact. energy: -0.395 local terms energy: -69.497572 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -7.884 tors. eta vs tors. theta energy: -4.236 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: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -300.620241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.620241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.623074 (E_RNA) where: Base-Base interactions energy: -189.054 where: short stacking energy: -105.897 Base-Backbone interact. energy: -0.006 local terms energy: -111.563637 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -31.683 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: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -278.606229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.606229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.627041 (E_RNA) where: Base-Base interactions energy: -169.527 where: short stacking energy: -93.539 Base-Backbone interact. energy: -0.289 local terms energy: -108.810750 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -27.579 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: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -277.588049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.588049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.664988 (E_RNA) where: Base-Base interactions energy: -173.246 where: short stacking energy: -95.653 Base-Backbone interact. energy: -0.017 local terms energy: -104.402369 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -30.883 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: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -284.369837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.369837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.384849 (E_RNA) where: Base-Base interactions energy: -179.972 where: short stacking energy: -98.389 Base-Backbone interact. energy: -0.100 local terms energy: -104.312030 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -28.824 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: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -188.813174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.813174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.893235 (E_RNA) where: Base-Base interactions energy: -102.016 where: short stacking energy: -55.570 Base-Backbone interact. energy: -0.132 local terms energy: -86.745041 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -13.996 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -15.610 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: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -171.668537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.668537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.701785 (E_RNA) where: Base-Base interactions energy: -87.644 where: short stacking energy: -58.648 Base-Backbone interact. energy: -0.167 local terms energy: -83.890540 where: bonds (distance) C4'-P energy: -14.179 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -11.602 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -18.359 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: 81 Temperature: 1.200000 Total energy: -173.965463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.965463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.010420 (E_RNA) where: Base-Base interactions energy: -93.241 where: short stacking energy: -56.910 Base-Backbone interact. energy: -0.317 local terms energy: -80.452311 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -7.839 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: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -159.752714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.752714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.752714 (E_RNA) where: Base-Base interactions energy: -88.020 where: short stacking energy: -56.031 Base-Backbone interact. energy: -0.399 local terms energy: -71.332989 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -5.731 tors. eta vs tors. theta energy: -14.871 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: 9, replica: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -141.332932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.332932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.352314 (E_RNA) where: Base-Base interactions energy: -72.616 where: short stacking energy: -45.353 Base-Backbone interact. energy: -0.069 local terms energy: -68.667401 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -5.560 tors. eta vs tors. theta energy: -8.780 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: 81 Temperature: 1.350000 Total energy: -136.988902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.988902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.057830 (E_RNA) where: Base-Base interactions energy: -65.024 where: short stacking energy: -48.555 Base-Backbone interact. energy: 0.959 local terms energy: -72.993057 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -6.875 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: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -293.282870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.282870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.319775 (E_RNA) where: Base-Base interactions energy: -181.390 where: short stacking energy: -99.603 Base-Backbone interact. energy: -0.010 local terms energy: -111.920542 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -30.646 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: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -283.284775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.284775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.291626 (E_RNA) where: Base-Base interactions energy: -181.639 where: short stacking energy: -99.535 Base-Backbone interact. energy: -0.235 local terms energy: -101.417585 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -27.353 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: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -295.982872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.982872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.132707 (E_RNA) where: Base-Base interactions energy: -184.597 where: short stacking energy: -108.580 Base-Backbone interact. energy: -0.003 local terms energy: -111.532275 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -33.408 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: 82 Temperature: 1.050000 Total energy: -279.666947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.666947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.684426 (E_RNA) where: Base-Base interactions energy: -175.157 where: short stacking energy: -89.530 Base-Backbone interact. energy: -0.025 local terms energy: -104.502345 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -27.951 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: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -196.437406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.437406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.596161 (E_RNA) where: Base-Base interactions energy: -118.222 where: short stacking energy: -73.084 Base-Backbone interact. energy: -0.255 local terms energy: -78.119182 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -2.167 tors. eta vs tors. theta energy: -20.446 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: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -169.662758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.662758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.706078 (E_RNA) where: Base-Base interactions energy: -89.952 where: short stacking energy: -52.907 Base-Backbone interact. energy: -0.086 local terms energy: -79.668025 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -15.031 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: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -163.159786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.159786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.159786 (E_RNA) where: Base-Base interactions energy: -81.660 where: short stacking energy: -43.901 Base-Backbone interact. energy: 0.206 local terms energy: -81.705215 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -7.351 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: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -145.299875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.299875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.311900 (E_RNA) where: Base-Base interactions energy: -75.554 where: short stacking energy: -43.584 Base-Backbone interact. energy: 0.772 local terms energy: -70.529210 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -5.766 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: 82 Temperature: 1.300000 Total energy: -141.262862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.262862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.262862 (E_RNA) where: Base-Base interactions energy: -80.104 where: short stacking energy: -34.119 Base-Backbone interact. energy: 0.154 local terms energy: -61.312718 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: 2.009 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: 10, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -131.529527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.529527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.529527 (E_RNA) where: Base-Base interactions energy: -66.659 where: short stacking energy: -37.806 Base-Backbone interact. energy: -0.262 local terms energy: -64.608319 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -5.762 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: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -292.803255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.803255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.870945 (E_RNA) where: Base-Base interactions energy: -177.754 where: short stacking energy: -97.590 Base-Backbone interact. energy: -0.034 local terms energy: -115.082457 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -32.938 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: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -298.834185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.834185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.861212 (E_RNA) where: Base-Base interactions energy: -188.803 where: short stacking energy: -101.635 Base-Backbone interact. energy: -0.003 local terms energy: -110.055183 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -27.887 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: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -267.737996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.737996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.737996 (E_RNA) where: Base-Base interactions energy: -166.131 where: short stacking energy: -84.923 Base-Backbone interact. energy: -0.046 local terms energy: -101.561343 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -22.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -276.537844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.537844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.544373 (E_RNA) where: Base-Base interactions energy: -183.332 where: short stacking energy: -103.100 Base-Backbone interact. energy: -0.147 local terms energy: -93.065260 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -27.109 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: 83 Temperature: 1.100000 Total energy: -191.800790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.800790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.800790 (E_RNA) where: Base-Base interactions energy: -108.316 where: short stacking energy: -65.904 Base-Backbone interact. energy: -0.128 local terms energy: -83.356341 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -13.914 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -11.028 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: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -170.804538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.804538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.804538 (E_RNA) where: Base-Base interactions energy: -96.241 where: short stacking energy: -48.722 Base-Backbone interact. energy: -0.194 local terms energy: -74.369762 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -6.422 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: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -163.296694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.296694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.594615 (E_RNA) where: Base-Base interactions energy: -94.216 where: short stacking energy: -47.856 Base-Backbone interact. energy: 0.806 local terms energy: -70.184218 where: bonds (distance) C4'-P energy: -11.320 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -11.287 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: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -147.191968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.191968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.191968 (E_RNA) where: Base-Base interactions energy: -78.136 where: short stacking energy: -41.329 Base-Backbone interact. energy: -0.222 local terms energy: -68.834185 where: bonds (distance) C4'-P energy: -13.607 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -11.720 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -5.168 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: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -144.465992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.465992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.465992 (E_RNA) where: Base-Base interactions energy: -84.395 where: short stacking energy: -35.612 Base-Backbone interact. energy: -0.480 local terms energy: -59.590656 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -3.207 tors. eta vs tors. theta energy: -3.325 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: 10, replica: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -160.659083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.659083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.679630 (E_RNA) where: Base-Base interactions energy: -83.964 where: short stacking energy: -46.679 Base-Backbone interact. energy: -0.269 local terms energy: -76.446025 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -9.698 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -14.569 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: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -293.761609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.761609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.761609 (E_RNA) where: Base-Base interactions energy: -184.114 where: short stacking energy: -107.699 Base-Backbone interact. energy: 0.030 local terms energy: -109.677025 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -29.509 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: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -299.703659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.703659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.712872 (E_RNA) where: Base-Base interactions energy: -189.473 where: short stacking energy: -112.387 Base-Backbone interact. energy: -0.032 local terms energy: -110.207208 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -31.487 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: 84 Temperature: 1.000000 Total energy: -282.999327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.999327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.093748 (E_RNA) where: Base-Base interactions energy: -174.147 where: short stacking energy: -97.444 Base-Backbone interact. energy: -0.003 local terms energy: -108.943730 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -27.093 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: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -262.554306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.554306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.554306 (E_RNA) where: Base-Base interactions energy: -163.403 where: short stacking energy: -96.234 Base-Backbone interact. energy: -0.005 local terms energy: -99.146881 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -22.831 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: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -183.410529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.410529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.617175 (E_RNA) where: Base-Base interactions energy: -100.317 where: short stacking energy: -58.903 Base-Backbone interact. energy: -0.224 local terms energy: -83.075822 where: bonds (distance) C4'-P energy: -13.532 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -13.646 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: 6, replica: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -178.424859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.424859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.424859 (E_RNA) where: Base-Base interactions energy: -95.970 where: short stacking energy: -55.560 Base-Backbone interact. energy: -1.008 local terms energy: -81.447207 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -9.810 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: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -164.834503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.834503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.871522 (E_RNA) where: Base-Base interactions energy: -87.472 where: short stacking energy: -52.525 Base-Backbone interact. energy: -0.046 local terms energy: -77.353302 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -8.093 tors. eta vs tors. theta energy: -7.618 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: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -161.864738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.864738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.903018 (E_RNA) where: Base-Base interactions energy: -82.498 where: short stacking energy: -46.729 Base-Backbone interact. energy: -0.039 local terms energy: -79.365512 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -15.525 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -7.511 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: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -129.115732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.115732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.116425 (E_RNA) where: Base-Base interactions energy: -63.422 where: short stacking energy: -36.607 Base-Backbone interact. energy: -1.053 local terms energy: -64.640996 where: bonds (distance) C4'-P energy: -12.190 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -4.386 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: 84 Temperature: 1.350000 Total energy: -134.061286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.061286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.385994 (E_RNA) where: Base-Base interactions energy: -67.005 where: short stacking energy: -36.395 Base-Backbone interact. energy: -0.159 local terms energy: -67.221996 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -5.413 tors. eta vs tors. theta energy: -3.161 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: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -281.654527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.654527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.705050 (E_RNA) where: Base-Base interactions energy: -172.642 where: short stacking energy: -92.022 Base-Backbone interact. energy: -0.055 local terms energy: -109.007590 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -24.922 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: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -299.371989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.371989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.410404 (E_RNA) where: Base-Base interactions energy: -188.769 where: short stacking energy: -105.927 Base-Backbone interact. energy: -0.017 local terms energy: -110.624230 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -32.017 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: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -268.069624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.069624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.069624 (E_RNA) where: Base-Base interactions energy: -167.856 where: short stacking energy: -94.900 Base-Backbone interact. energy: -0.009 local terms energy: -100.204848 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -25.799 Dist. restrs. and SS energy: 0.000 (S_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: 85 Temperature: 1.050000 Total energy: -287.036129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.036129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.101103 (E_RNA) where: Base-Base interactions energy: -178.598 where: short stacking energy: -104.033 Base-Backbone interact. energy: -0.001 local terms energy: -108.502197 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -27.355 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: 85 Temperature: 1.100000 Total energy: -187.474579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.474579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.474579 (E_RNA) where: Base-Base interactions energy: -101.379 where: short stacking energy: -50.930 Base-Backbone interact. energy: -1.371 local terms energy: -84.724779 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -10.612 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: 6, replica: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -184.421113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.421113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.438473 (E_RNA) where: Base-Base interactions energy: -102.849 where: short stacking energy: -65.259 Base-Backbone interact. energy: -0.068 local terms energy: -81.521966 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -18.190 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: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -160.512138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.512138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.544346 (E_RNA) where: Base-Base interactions energy: -92.884 where: short stacking energy: -43.712 Base-Backbone interact. energy: -0.282 local terms energy: -67.377989 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -6.871 tors. eta vs tors. theta energy: -4.067 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: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -154.412212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.412212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.412212 (E_RNA) where: Base-Base interactions energy: -81.534 where: short stacking energy: -51.522 Base-Backbone interact. energy: -0.547 local terms energy: -72.330889 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -14.170 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -7.242 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: 9, replica: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -148.821317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.821317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.872121 (E_RNA) where: Base-Base interactions energy: -84.676 where: short stacking energy: -49.137 Base-Backbone interact. energy: -0.407 local terms energy: -63.788344 where: bonds (distance) C4'-P energy: -13.893 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -8.464 tors. eta vs tors. theta energy: -5.503 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: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -133.601442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.601442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.601442 (E_RNA) where: Base-Base interactions energy: -69.950 where: short stacking energy: -32.451 Base-Backbone interact. energy: -0.054 local terms energy: -63.597898 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: 3.076 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: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -293.549486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.549486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.549486 (E_RNA) where: Base-Base interactions energy: -190.547 where: short stacking energy: -105.756 Base-Backbone interact. energy: -0.021 local terms energy: -102.981542 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -29.389 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: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -299.538628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.538628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.538628 (E_RNA) where: Base-Base interactions energy: -191.670 where: short stacking energy: -110.397 Base-Backbone interact. energy: -0.028 local terms energy: -107.839844 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -32.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -277.998405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.998405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.010228 (E_RNA) where: Base-Base interactions energy: -177.847 where: short stacking energy: -95.514 Base-Backbone interact. energy: -0.090 local terms energy: -100.073263 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -28.268 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: 86 Temperature: 1.050000 Total energy: -262.657471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.657471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.010428 (E_RNA) where: Base-Base interactions energy: -163.239 where: short stacking energy: -92.919 Base-Backbone interact. energy: 0.137 local terms energy: -99.908509 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -26.400 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: 5, replica: 10 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -170.581118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.581118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.837226 (E_RNA) where: Base-Base interactions energy: -80.188 where: short stacking energy: -54.010 Base-Backbone interact. energy: -0.093 local terms energy: -90.556323 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -15.417 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: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -183.666111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.666111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.756718 (E_RNA) where: Base-Base interactions energy: -109.487 where: short stacking energy: -61.123 Base-Backbone interact. energy: -0.246 local terms energy: -74.023682 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -1.670 tors. eta vs tors. theta energy: -13.103 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: 4 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -153.535148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.535148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.535148 (E_RNA) where: Base-Base interactions energy: -75.293 where: short stacking energy: -41.364 Base-Backbone interact. energy: -0.399 local terms energy: -77.842877 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -6.835 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: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -164.079157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.079157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.203077 (E_RNA) where: Base-Base interactions energy: -85.923 where: short stacking energy: -49.083 Base-Backbone interact. energy: -0.284 local terms energy: -77.996498 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -8.728 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: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -153.471701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.471701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.471701 (E_RNA) where: Base-Base interactions energy: -76.621 where: short stacking energy: -49.134 Base-Backbone interact. energy: 0.387 local terms energy: -77.236883 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -7.483 tors. eta vs tors. theta energy: -11.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -143.275913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.275913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.281794 (E_RNA) where: Base-Base interactions energy: -73.589 where: short stacking energy: -41.444 Base-Backbone interact. energy: -0.170 local terms energy: -69.523268 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -3.793 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: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -281.861475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.861475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.983187 (E_RNA) where: Base-Base interactions energy: -180.934 where: short stacking energy: -100.536 Base-Backbone interact. energy: -0.240 local terms energy: -100.808539 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -29.054 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: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -281.590510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.590510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.590510 (E_RNA) where: Base-Base interactions energy: -179.789 where: short stacking energy: -93.261 Base-Backbone interact. energy: -0.005 local terms energy: -101.796633 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -14.382 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: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -275.906864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.906864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.906864 (E_RNA) where: Base-Base interactions energy: -168.120 where: short stacking energy: -95.440 Base-Backbone interact. energy: -0.091 local terms energy: -107.696285 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -27.690 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: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -271.017139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.017139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.064084 (E_RNA) where: Base-Base interactions energy: -158.880 where: short stacking energy: -85.646 Base-Backbone interact. energy: -0.051 local terms energy: -112.133422 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -27.626 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: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -162.708648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.708648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.708648 (E_RNA) where: Base-Base interactions energy: -83.215 where: short stacking energy: -48.665 Base-Backbone interact. energy: -1.609 local terms energy: -77.884690 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -14.231 flat angles P-C4'-P energy: -8.242 tors. eta vs tors. theta energy: -12.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -192.229043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.229043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.436221 (E_RNA) where: Base-Base interactions energy: -111.681 where: short stacking energy: -58.111 Base-Backbone interact. energy: -0.215 local terms energy: -80.540621 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -7.271 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: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -156.422182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.422182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.671964 (E_RNA) where: Base-Base interactions energy: -82.415 where: short stacking energy: -47.790 Base-Backbone interact. energy: -0.132 local terms energy: -74.124986 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -15.723 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -10.532 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: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -139.195367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.195367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.195367 (E_RNA) where: Base-Base interactions energy: -68.829 where: short stacking energy: -40.437 Base-Backbone interact. energy: 0.192 local terms energy: -70.557771 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -10.498 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -3.092 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: 9, replica: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -143.547927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.547927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.671772 (E_RNA) where: Base-Base interactions energy: -74.004 where: short stacking energy: -44.078 Base-Backbone interact. energy: -0.191 local terms energy: -69.477349 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -5.940 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: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -146.978603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.978603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.978603 (E_RNA) where: Base-Base interactions energy: -70.896 where: short stacking energy: -43.423 Base-Backbone interact. energy: 0.549 local terms energy: -76.632031 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -7.420 tors. eta vs tors. theta energy: -9.320 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: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -309.360760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.360760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.408482 (E_RNA) where: Base-Base interactions energy: -192.358 where: short stacking energy: -103.097 Base-Backbone interact. energy: -0.004 local terms energy: -117.047096 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -32.269 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: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -277.352804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.352804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.352804 (E_RNA) where: Base-Base interactions energy: -171.236 where: short stacking energy: -93.253 Base-Backbone interact. energy: -0.023 local terms energy: -106.093839 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -25.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -270.135823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.135823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.149193 (E_RNA) where: Base-Base interactions energy: -164.188 where: short stacking energy: -88.139 Base-Backbone interact. energy: -0.283 local terms energy: -105.677869 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -26.438 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: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -265.100716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.100716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.193139 (E_RNA) where: Base-Base interactions energy: -165.186 where: short stacking energy: -86.718 Base-Backbone interact. energy: -0.047 local terms energy: -99.960217 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -27.434 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: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -177.014693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.014693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.034310 (E_RNA) where: Base-Base interactions energy: -98.793 where: short stacking energy: -58.037 Base-Backbone interact. energy: 0.828 local terms energy: -79.070193 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -15.332 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: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -162.819795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.819795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.933630 (E_RNA) where: Base-Base interactions energy: -75.785 where: short stacking energy: -58.088 Base-Backbone interact. energy: -0.112 local terms energy: -87.036422 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -14.993 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: 7, replica: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -162.143150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.143150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.160318 (E_RNA) where: Base-Base interactions energy: -93.498 where: short stacking energy: -53.148 Base-Backbone interact. energy: -0.345 local terms energy: -68.317552 where: bonds (distance) C4'-P energy: -11.934 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -5.755 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: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -147.822916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.822916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.822916 (E_RNA) where: Base-Base interactions energy: -79.456 where: short stacking energy: -45.088 Base-Backbone interact. energy: 1.346 local terms energy: -69.713303 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -11.411 flat angles P-C4'-P energy: -8.536 tors. eta vs tors. theta energy: -12.349 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: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -152.135612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.135612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.135821 (E_RNA) where: Base-Base interactions energy: -70.831 where: short stacking energy: -38.038 Base-Backbone interact. energy: -0.413 local terms energy: -80.892450 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -15.662 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -4.095 Dist. restrs. and SS energy: 0.000 (S_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: 88 Temperature: 1.350000 Total energy: -137.491202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.491202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.734060 (E_RNA) where: Base-Base interactions energy: -72.120 where: short stacking energy: -46.206 Base-Backbone interact. energy: 0.854 local terms energy: -66.467569 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -2.938 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: 1, replica: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -306.560339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.560339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.774154 (E_RNA) where: Base-Base interactions energy: -188.687 where: short stacking energy: -97.259 Base-Backbone interact. energy: -0.087 local terms energy: -118.000656 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -33.247 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: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -287.677216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.677216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.677216 (E_RNA) where: Base-Base interactions energy: -184.397 where: short stacking energy: -104.498 Base-Backbone interact. energy: -0.002 local terms energy: -103.278498 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -30.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -297.224818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.224818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.246805 (E_RNA) where: Base-Base interactions energy: -195.834 where: short stacking energy: -113.612 Base-Backbone interact. energy: -0.025 local terms energy: -101.387394 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -15.373 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -28.547 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: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -259.782503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.782503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.803951 (E_RNA) where: Base-Base interactions energy: -154.566 where: short stacking energy: -82.808 Base-Backbone interact. energy: -0.176 local terms energy: -105.062565 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -27.885 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: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -170.348042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.348042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.368947 (E_RNA) where: Base-Base interactions energy: -87.276 where: short stacking energy: -49.831 Base-Backbone interact. energy: 0.670 local terms energy: -83.763261 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -11.579 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: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -178.045759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.045759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.045759 (E_RNA) where: Base-Base interactions energy: -97.666 where: short stacking energy: -60.797 Base-Backbone interact. energy: -0.210 local terms energy: -80.170044 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -6.903 tors. eta vs tors. theta energy: -13.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -147.640682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.640682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.640682 (E_RNA) where: Base-Base interactions energy: -75.801 where: short stacking energy: -47.378 Base-Backbone interact. energy: 0.017 local terms energy: -71.856920 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -11.560 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -5.620 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: 8, replica: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -152.314325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.314325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.374822 (E_RNA) where: Base-Base interactions energy: -77.024 where: short stacking energy: -47.209 Base-Backbone interact. energy: -0.074 local terms energy: -75.277544 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -7.921 tors. eta vs tors. theta energy: -3.596 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: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -143.356768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.356768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.356768 (E_RNA) where: Base-Base interactions energy: -75.357 where: short stacking energy: -25.242 Base-Backbone interact. energy: -0.419 local terms energy: -67.581295 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: 0.114 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: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -142.986682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.986682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.007693 (E_RNA) where: Base-Base interactions energy: -79.167 where: short stacking energy: -50.437 Base-Backbone interact. energy: 0.390 local terms energy: -64.231054 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -15.205 flat angles P-C4'-P energy: -5.535 tors. eta vs tors. theta energy: -9.430 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: 90 Temperature: 0.900000 Total energy: -298.654977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.654977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.894934 (E_RNA) where: Base-Base interactions energy: -186.912 where: short stacking energy: -103.555 Base-Backbone interact. energy: -0.152 local terms energy: -111.831449 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -30.034 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: 2, replica: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -291.328813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.328813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.340606 (E_RNA) where: Base-Base interactions energy: -186.759 where: short stacking energy: -96.031 Base-Backbone interact. energy: 0.174 local terms energy: -104.755753 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -23.364 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: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -277.453922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.453922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.456137 (E_RNA) where: Base-Base interactions energy: -174.118 where: short stacking energy: -94.289 Base-Backbone interact. energy: -0.001 local terms energy: -103.337092 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -30.543 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: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -259.835993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.835993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.861241 (E_RNA) where: Base-Base interactions energy: -158.674 where: short stacking energy: -84.602 Base-Backbone interact. energy: -0.055 local terms energy: -101.132497 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -24.872 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: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -197.741893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.741893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.967555 (E_RNA) where: Base-Base interactions energy: -119.184 where: short stacking energy: -79.776 Base-Backbone interact. energy: -0.044 local terms energy: -78.739691 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -13.607 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: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -155.318472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.318472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.487704 (E_RNA) where: Base-Base interactions energy: -84.278 where: short stacking energy: -51.213 Base-Backbone interact. energy: -0.303 local terms energy: -70.907052 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -15.239 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -2.815 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: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -156.387748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.387748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.387748 (E_RNA) where: Base-Base interactions energy: -76.660 where: short stacking energy: -52.882 Base-Backbone interact. energy: 0.344 local terms energy: -80.071247 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -9.037 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: 8, replica: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -146.528206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.528206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.535132 (E_RNA) where: Base-Base interactions energy: -74.442 where: short stacking energy: -38.745 Base-Backbone interact. energy: -0.168 local terms energy: -71.924680 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -2.297 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: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -148.923364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.923364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.995603 (E_RNA) where: Base-Base interactions energy: -69.891 where: short stacking energy: -42.467 Base-Backbone interact. energy: 0.234 local terms energy: -79.338775 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -8.037 tors. eta vs tors. theta energy: -11.136 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: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -133.477917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.477917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.477917 (E_RNA) where: Base-Base interactions energy: -68.875 where: short stacking energy: -41.387 Base-Backbone interact. energy: -0.455 local terms energy: -64.147910 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -12.106 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -7.089 Dist. restrs. and SS energy: 0.000 (S_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: 91 Temperature: 0.900000 Total energy: -280.949438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.949438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.949438 (E_RNA) where: Base-Base interactions energy: -173.597 where: short stacking energy: -90.345 Base-Backbone interact. energy: 0.539 local terms energy: -107.891805 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -26.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -286.701953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.701953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.701953 (E_RNA) where: Base-Base interactions energy: -177.368 where: short stacking energy: -93.089 Base-Backbone interact. energy: 0.055 local terms energy: -109.388289 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -29.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -278.633752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.633752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.633752 (E_RNA) where: Base-Base interactions energy: -172.122 where: short stacking energy: -97.523 Base-Backbone interact. energy: -0.009 local terms energy: -106.502843 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -26.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -274.624586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.624586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.624586 (E_RNA) where: Base-Base interactions energy: -162.202 where: short stacking energy: -84.618 Base-Backbone interact. energy: -0.077 local terms energy: -112.345709 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -27.204 Dist. restrs. and SS energy: 0.000 (S_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: 91 Temperature: 1.100000 Total energy: -192.880952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.880952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.897826 (E_RNA) where: Base-Base interactions energy: -101.086 where: short stacking energy: -62.349 Base-Backbone interact. energy: 0.375 local terms energy: -92.186638 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -14.934 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: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -152.114086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.114086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.289419 (E_RNA) where: Base-Base interactions energy: -76.573 where: short stacking energy: -51.681 Base-Backbone interact. energy: -0.465 local terms energy: -75.251480 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -9.186 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: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -159.753946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.753946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.833054 (E_RNA) where: Base-Base interactions energy: -88.911 where: short stacking energy: -55.670 Base-Backbone interact. energy: -0.254 local terms energy: -70.668325 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -8.699 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -8.552 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: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -154.116312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.116312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.162348 (E_RNA) where: Base-Base interactions energy: -78.521 where: short stacking energy: -43.253 Base-Backbone interact. energy: -0.528 local terms energy: -75.113425 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -12.310 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -11.113 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: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -146.291976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.291976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.412930 (E_RNA) where: Base-Base interactions energy: -69.799 where: short stacking energy: -44.277 Base-Backbone interact. energy: -0.198 local terms energy: -76.416519 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -12.660 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: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -131.815601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.815601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.820433 (E_RNA) where: Base-Base interactions energy: -65.299 where: short stacking energy: -36.959 Base-Backbone interact. energy: 0.632 local terms energy: -67.153150 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -15.838 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: -6.137 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: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -305.091964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.091964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.298115 (E_RNA) where: Base-Base interactions energy: -187.237 where: short stacking energy: -116.767 Base-Backbone interact. energy: -0.032 local terms energy: -118.028634 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -35.780 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: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -281.377652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.377652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.395740 (E_RNA) where: Base-Base interactions energy: -178.313 where: short stacking energy: -95.743 Base-Backbone interact. energy: 0.505 local terms energy: -103.587967 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -26.242 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: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -280.633508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.633508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.633508 (E_RNA) where: Base-Base interactions energy: -171.284 where: short stacking energy: -93.827 Base-Backbone interact. energy: -0.006 local terms energy: -109.343325 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -29.631 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: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -259.446555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.446555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.475288 (E_RNA) where: Base-Base interactions energy: -163.784 where: short stacking energy: -88.708 Base-Backbone interact. energy: -0.616 local terms energy: -95.075317 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -21.660 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: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -178.174144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.174144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.286822 (E_RNA) where: Base-Base interactions energy: -111.024 where: short stacking energy: -50.231 Base-Backbone interact. energy: -0.471 local terms energy: -66.792517 where: bonds (distance) C4'-P energy: -11.092 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -4.671 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: 92 Temperature: 1.150000 Total energy: -155.947154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.947154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.947154 (E_RNA) where: Base-Base interactions energy: -80.210 where: short stacking energy: -52.755 Base-Backbone interact. energy: -0.292 local terms energy: -75.444866 where: bonds (distance) C4'-P energy: -12.137 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -9.962 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: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -165.937465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.937465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.946373 (E_RNA) where: Base-Base interactions energy: -95.290 where: short stacking energy: -57.713 Base-Backbone interact. energy: -0.182 local terms energy: -70.474648 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -15.647 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -9.167 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: 92 Temperature: 1.250000 Total energy: -152.051023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.051023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.054550 (E_RNA) where: Base-Base interactions energy: -79.190 where: short stacking energy: -47.399 Base-Backbone interact. energy: 0.324 local terms energy: -73.188291 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -4.233 tors. eta vs tors. theta energy: -9.158 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: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -161.442258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.442258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.489762 (E_RNA) where: Base-Base interactions energy: -93.403 where: short stacking energy: -56.432 Base-Backbone interact. energy: -0.012 local terms energy: -68.074670 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -11.888 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -12.658 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: 4 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -142.179041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.179041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.179041 (E_RNA) where: Base-Base interactions energy: -77.700 where: short stacking energy: -45.083 Base-Backbone interact. energy: -0.461 local terms energy: -64.017507 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -8.032 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: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -290.073940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.073940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.073940 (E_RNA) where: Base-Base interactions energy: -181.751 where: short stacking energy: -99.844 Base-Backbone interact. energy: -0.245 local terms energy: -108.078548 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -31.189 Dist. restrs. and SS energy: 0.000 (S_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: 93 Temperature: 0.950000 Total energy: -289.382645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.382645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.411209 (E_RNA) where: Base-Base interactions energy: -177.558 where: short stacking energy: -94.348 Base-Backbone interact. energy: -0.012 local terms energy: -111.841189 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -25.942 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: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -287.828406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.828406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.828406 (E_RNA) where: Base-Base interactions energy: -185.162 where: short stacking energy: -99.790 Base-Backbone interact. energy: -0.028 local terms energy: -102.637884 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -28.158 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: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -265.337278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.337278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.380763 (E_RNA) where: Base-Base interactions energy: -166.285 where: short stacking energy: -85.609 Base-Backbone interact. energy: -1.033 local terms energy: -98.062704 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -26.765 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: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -204.657972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.657972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.687539 (E_RNA) where: Base-Base interactions energy: -111.884 where: short stacking energy: -67.610 Base-Backbone interact. energy: -0.060 local terms energy: -92.743664 where: bonds (distance) C4'-P energy: -13.412 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -16.866 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: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -179.524575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.524575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.525144 (E_RNA) where: Base-Base interactions energy: -103.240 where: short stacking energy: -67.235 Base-Backbone interact. energy: 0.299 local terms energy: -76.583633 where: bonds (distance) C4'-P energy: -13.889 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -14.622 flat angles P-C4'-P energy: -8.339 tors. eta vs tors. theta energy: -16.413 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: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -151.792241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.792241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.796033 (E_RNA) where: Base-Base interactions energy: -70.425 where: short stacking energy: -36.472 Base-Backbone interact. energy: -0.504 local terms energy: -80.866696 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -6.446 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: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -157.231230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.231230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.336893 (E_RNA) where: Base-Base interactions energy: -78.090 where: short stacking energy: -49.078 Base-Backbone interact. energy: -0.257 local terms energy: -78.989629 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -9.079 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: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -141.332115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.332115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.342871 (E_RNA) where: Base-Base interactions energy: -73.136 where: short stacking energy: -43.877 Base-Backbone interact. energy: -0.532 local terms energy: -67.674887 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -7.076 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: 4 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -141.258475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.258475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.479034 (E_RNA) where: Base-Base interactions energy: -75.339 where: short stacking energy: -52.886 Base-Backbone interact. energy: -0.756 local terms energy: -65.384757 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -12.924 flat angles C4'-P-C4' energy: -11.669 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -6.072 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: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -297.080861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.080861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.080861 (E_RNA) where: Base-Base interactions energy: -180.068 where: short stacking energy: -100.875 Base-Backbone interact. energy: -0.027 local terms energy: -116.985338 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -33.958 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: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -294.285879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.285879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.390348 (E_RNA) where: Base-Base interactions energy: -185.198 where: short stacking energy: -111.446 Base-Backbone interact. energy: -0.036 local terms energy: -109.156062 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -30.669 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: 94 Temperature: 1.000000 Total energy: -274.383132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.383132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.417884 (E_RNA) where: Base-Base interactions energy: -170.649 where: short stacking energy: -90.954 Base-Backbone interact. energy: -0.144 local terms energy: -103.625147 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -26.850 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: 94 Temperature: 1.050000 Total energy: -265.320919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.320919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.327392 (E_RNA) where: Base-Base interactions energy: -165.352 where: short stacking energy: -85.960 Base-Backbone interact. energy: -0.362 local terms energy: -99.613978 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -25.130 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: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -177.707378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.707378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.707378 (E_RNA) where: Base-Base interactions energy: -103.665 where: short stacking energy: -64.632 Base-Backbone interact. energy: -0.369 local terms energy: -73.673620 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -14.488 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -13.698 Dist. restrs. and SS energy: 0.000 (S_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: 94 Temperature: 1.150000 Total energy: -199.316400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.316400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.316400 (E_RNA) where: Base-Base interactions energy: -127.663 where: short stacking energy: -65.393 Base-Backbone interact. energy: -0.278 local terms energy: -71.375777 where: bonds (distance) C4'-P energy: -12.382 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -17.429 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: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -148.440163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.440163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.452171 (E_RNA) where: Base-Base interactions energy: -67.645 where: short stacking energy: -45.789 Base-Backbone interact. energy: -0.376 local terms energy: -80.431755 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -8.072 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: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -150.744571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.744571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.851037 (E_RNA) where: Base-Base interactions energy: -75.111 where: short stacking energy: -41.119 Base-Backbone interact. energy: 2.705 local terms energy: -78.445316 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -4.262 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: 9, replica: 4 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -143.080639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.080639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.139010 (E_RNA) where: Base-Base interactions energy: -79.223 where: short stacking energy: -54.373 Base-Backbone interact. energy: 0.447 local terms energy: -64.363215 where: bonds (distance) C4'-P energy: -11.507 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -4.310 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: 94 Temperature: 1.350000 Total energy: -120.186069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.186069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.379702 (E_RNA) where: Base-Base interactions energy: -46.821 where: short stacking energy: -32.097 Base-Backbone interact. energy: -0.040 local terms energy: -73.519335 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -5.058 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: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -295.139910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.139910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.139910 (E_RNA) where: Base-Base interactions energy: -189.296 where: short stacking energy: -108.722 Base-Backbone interact. energy: -0.010 local terms energy: -105.833354 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -22.505 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -28.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -272.010010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.010010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.076517 (E_RNA) where: Base-Base interactions energy: -169.946 where: short stacking energy: -89.594 Base-Backbone interact. energy: 0.805 local terms energy: -102.935407 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -27.465 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: 3, replica: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -281.822904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.822904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.822904 (E_RNA) where: Base-Base interactions energy: -175.541 where: short stacking energy: -104.157 Base-Backbone interact. energy: -0.235 local terms energy: -106.046618 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -30.747 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: 4, replica: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -254.744685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.744685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.764899 (E_RNA) where: Base-Base interactions energy: -158.334 where: short stacking energy: -80.217 Base-Backbone interact. energy: 0.998 local terms energy: -97.428754 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -21.021 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: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -167.479381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.479381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.674022 (E_RNA) where: Base-Base interactions energy: -85.786 where: short stacking energy: -55.780 Base-Backbone interact. energy: -0.074 local terms energy: -81.814561 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -8.710 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: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -186.879129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.879129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.141766 (E_RNA) where: Base-Base interactions energy: -100.598 where: short stacking energy: -57.830 Base-Backbone interact. energy: -0.223 local terms energy: -86.321563 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -13.870 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: 7, replica: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -155.823167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.823167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.825865 (E_RNA) where: Base-Base interactions energy: -83.254 where: short stacking energy: -43.997 Base-Backbone interact. energy: 0.214 local terms energy: -72.786559 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -2.345 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: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -166.659924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.659924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.684169 (E_RNA) where: Base-Base interactions energy: -89.901 where: short stacking energy: -40.596 Base-Backbone interact. energy: -0.297 local terms energy: -76.485986 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -7.990 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: 95 Temperature: 1.300000 Total energy: -151.531180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.531180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.210036 (E_RNA) where: Base-Base interactions energy: -81.788 where: short stacking energy: -44.339 Base-Backbone interact. energy: -0.066 local terms energy: -70.355939 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: -5.839 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: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -137.357593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.357593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.357985 (E_RNA) where: Base-Base interactions energy: -74.005 where: short stacking energy: -44.384 Base-Backbone interact. energy: -0.390 local terms energy: -62.962582 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -14.203 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: -3.899 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: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -292.133640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.133640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.185719 (E_RNA) where: Base-Base interactions energy: -179.816 where: short stacking energy: -99.669 Base-Backbone interact. energy: -0.004 local terms energy: -112.364841 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -32.164 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: 8 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -289.606608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.606608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.638522 (E_RNA) where: Base-Base interactions energy: -184.485 where: short stacking energy: -108.181 Base-Backbone interact. energy: -0.041 local terms energy: -105.113294 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -29.190 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: 96 Temperature: 1.000000 Total energy: -267.411304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.411304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.411304 (E_RNA) where: Base-Base interactions energy: -166.816 where: short stacking energy: -94.408 Base-Backbone interact. energy: -0.207 local terms energy: -100.388394 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -26.405 Dist. restrs. and SS energy: 0.000 (S_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: 96 Temperature: 1.050000 Total energy: -263.448204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.448204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.451458 (E_RNA) where: Base-Base interactions energy: -165.303 where: short stacking energy: -87.439 Base-Backbone interact. energy: -0.253 local terms energy: -97.895940 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -22.841 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: 96 Temperature: 1.100000 Total energy: -230.032686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.032686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.258986 (E_RNA) where: Base-Base interactions energy: -139.697 where: short stacking energy: -67.654 Base-Backbone interact. energy: -0.028 local terms energy: -90.533923 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -12.982 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -24.271 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: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -161.231210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.231210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.490559 (E_RNA) where: Base-Base interactions energy: -81.023 where: short stacking energy: -49.910 Base-Backbone interact. energy: -0.129 local terms energy: -80.338457 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -6.180 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: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -156.001845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.001845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.001845 (E_RNA) where: Base-Base interactions energy: -82.969 where: short stacking energy: -57.853 Base-Backbone interact. energy: -0.136 local terms energy: -72.896810 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -11.666 flat angles C4'-P-C4' energy: -12.978 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -13.367 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: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -148.767608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.767608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.951481 (E_RNA) where: Base-Base interactions energy: -80.580 where: short stacking energy: -46.147 Base-Backbone interact. energy: 0.853 local terms energy: -69.225247 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -14.028 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -2.186 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: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -146.466639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.466639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.466639 (E_RNA) where: Base-Base interactions energy: -79.067 where: short stacking energy: -43.370 Base-Backbone interact. energy: 0.669 local terms energy: -68.068600 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -7.418 tors. eta vs tors. theta energy: -2.618 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -130.392897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.392897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.976320 (E_RNA) where: Base-Base interactions energy: -69.087 where: short stacking energy: -37.193 Base-Backbone interact. energy: -0.243 local terms energy: -61.646678 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -6.801 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -3.117 Dist. restrs. and SS energy: 0.583 (S_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: 97 Temperature: 0.900000 Total energy: -289.909947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.909947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.924246 (E_RNA) where: Base-Base interactions energy: -185.505 where: short stacking energy: -103.590 Base-Backbone interact. energy: -0.029 local terms energy: -104.390721 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -31.308 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: 97 Temperature: 0.950000 Total energy: -281.330278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.330278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.330486 (E_RNA) where: Base-Base interactions energy: -180.005 where: short stacking energy: -104.706 Base-Backbone interact. energy: -0.095 local terms energy: -101.230617 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -29.553 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: 3, replica: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -273.879561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.879561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.879561 (E_RNA) where: Base-Base interactions energy: -165.422 where: short stacking energy: -99.415 Base-Backbone interact. energy: -0.175 local terms energy: -108.283369 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -29.041 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: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -249.703001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.703001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.712741 (E_RNA) where: Base-Base interactions energy: -153.482 where: short stacking energy: -80.489 Base-Backbone interact. energy: -0.013 local terms energy: -96.217597 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -21.051 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: 97 Temperature: 1.100000 Total energy: -212.289342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.289342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.289342 (E_RNA) where: Base-Base interactions energy: -131.692 where: short stacking energy: -74.660 Base-Backbone interact. energy: -0.142 local terms energy: -80.455303 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -7.599 tors. eta vs tors. theta energy: -19.175 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: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -195.500433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.500433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.668738 (E_RNA) where: Base-Base interactions energy: -113.553 where: short stacking energy: -62.989 Base-Backbone interact. energy: -0.149 local terms energy: -81.966547 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -12.831 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: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -162.897663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.897663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.931145 (E_RNA) where: Base-Base interactions energy: -85.346 where: short stacking energy: -50.310 Base-Backbone interact. energy: -0.237 local terms energy: -77.348357 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -8.720 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: 97 Temperature: 1.250000 Total energy: -153.844813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.844813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.968541 (E_RNA) where: Base-Base interactions energy: -76.098 where: short stacking energy: -41.553 Base-Backbone interact. energy: -0.356 local terms energy: -77.514776 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -16.527 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -8.744 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: 9, replica: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -143.535629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.535629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.535629 (E_RNA) where: Base-Base interactions energy: -77.490 where: short stacking energy: -51.130 Base-Backbone interact. energy: -0.233 local terms energy: -65.811713 where: bonds (distance) C4'-P energy: -8.167 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -11.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -135.625436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.625436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.824540 (E_RNA) where: Base-Base interactions energy: -68.601 where: short stacking energy: -38.395 Base-Backbone interact. energy: -0.142 local terms energy: -67.081221 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -6.287 tors. eta vs tors. theta energy: -3.967 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: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -301.771709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.771709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.834231 (E_RNA) where: Base-Base interactions energy: -193.034 where: short stacking energy: -101.693 Base-Backbone interact. energy: -0.076 local terms energy: -108.724516 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -34.210 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: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -290.803845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.803845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.803845 (E_RNA) where: Base-Base interactions energy: -177.203 where: short stacking energy: -89.712 Base-Backbone interact. energy: -0.021 local terms energy: -113.579860 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -33.856 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: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -284.417715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.417715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.437110 (E_RNA) where: Base-Base interactions energy: -180.920 where: short stacking energy: -90.247 Base-Backbone interact. energy: -0.134 local terms energy: -103.383169 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -30.990 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: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -266.399278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.399278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.399278 (E_RNA) where: Base-Base interactions energy: -166.680 where: short stacking energy: -94.316 Base-Backbone interact. energy: 1.897 local terms energy: -101.616928 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -27.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -258.890854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.890854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.890854 (E_RNA) where: Base-Base interactions energy: -162.386 where: short stacking energy: -86.922 Base-Backbone interact. energy: -0.042 local terms energy: -96.463290 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -14.412 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -26.503 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: 6, replica: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -182.730860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.730860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.730860 (E_RNA) where: Base-Base interactions energy: -97.708 where: short stacking energy: -58.652 Base-Backbone interact. energy: -0.168 local terms energy: -84.854874 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -16.933 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: 7, replica: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -154.181518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.181518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.202727 (E_RNA) where: Base-Base interactions energy: -87.683 where: short stacking energy: -50.821 Base-Backbone interact. energy: 2.697 local terms energy: -69.216251 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -3.790 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: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -152.176152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.176152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.276918 (E_RNA) where: Base-Base interactions energy: -75.017 where: short stacking energy: -42.619 Base-Backbone interact. energy: -0.299 local terms energy: -76.961005 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -9.243 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: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -130.802504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.802504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.802504 (E_RNA) where: Base-Base interactions energy: -67.724 where: short stacking energy: -36.308 Base-Backbone interact. energy: 0.383 local terms energy: -63.461238 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: 0.406 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: 10, replica: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -144.499780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.499780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.605229 (E_RNA) where: Base-Base interactions energy: -73.099 where: short stacking energy: -49.733 Base-Backbone interact. energy: -0.184 local terms energy: -71.322313 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -7.734 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: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -302.945586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.945586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.160930 (E_RNA) where: Base-Base interactions energy: -187.097 where: short stacking energy: -108.442 Base-Backbone interact. energy: -0.018 local terms energy: -116.045195 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -32.759 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: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -293.121790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.121790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.121790 (E_RNA) where: Base-Base interactions energy: -186.118 where: short stacking energy: -108.158 Base-Backbone interact. energy: -0.031 local terms energy: -106.972062 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -29.496 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: 3, replica: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -263.633632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.633632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.633632 (E_RNA) where: Base-Base interactions energy: -163.855 where: short stacking energy: -78.675 Base-Backbone interact. energy: -0.194 local terms energy: -99.584791 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -20.501 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: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -258.823135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.823135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.118775 (E_RNA) where: Base-Base interactions energy: -163.492 where: short stacking energy: -78.292 Base-Backbone interact. energy: -0.082 local terms energy: -95.543979 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -21.349 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: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -254.156604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.156604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.156604 (E_RNA) where: Base-Base interactions energy: -158.491 where: short stacking energy: -81.648 Base-Backbone interact. energy: -0.112 local terms energy: -95.554209 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -21.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -157.715596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.715596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.725546 (E_RNA) where: Base-Base interactions energy: -79.414 where: short stacking energy: -45.539 Base-Backbone interact. energy: -0.019 local terms energy: -78.292528 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -11.332 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: 1 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -167.803975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.803975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.825494 (E_RNA) where: Base-Base interactions energy: -94.148 where: short stacking energy: -59.479 Base-Backbone interact. energy: -0.053 local terms energy: -73.625026 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -15.914 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: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -162.589660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.589660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.589660 (E_RNA) where: Base-Base interactions energy: -84.402 where: short stacking energy: -50.226 Base-Backbone interact. energy: -0.061 local terms energy: -78.126182 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -6.501 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: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -139.059484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.059484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.067692 (E_RNA) where: Base-Base interactions energy: -64.811 where: short stacking energy: -34.100 Base-Backbone interact. energy: 0.426 local terms energy: -74.682723 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -5.396 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: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -136.306165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.306165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.925576 (E_RNA) where: Base-Base interactions energy: -65.417 where: short stacking energy: -35.434 Base-Backbone interact. energy: -0.131 local terms energy: -71.378397 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -15.792 flat angles C4'-P-C4' energy: -14.907 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -4.886 Dist. restrs. and SS energy: 0.619 (S_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: 100 Temperature: 0.900000 Total energy: -297.408383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.408383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.435120 (E_RNA) where: Base-Base interactions energy: -185.123 where: short stacking energy: -103.250 Base-Backbone interact. energy: -0.044 local terms energy: -112.267978 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -30.247 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: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -311.398424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.398424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.425477 (E_RNA) where: Base-Base interactions energy: -200.586 where: short stacking energy: -110.119 Base-Backbone interact. energy: -0.004 local terms energy: -110.835340 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -34.843 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: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -261.101750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.101750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.107120 (E_RNA) where: Base-Base interactions energy: -161.277 where: short stacking energy: -77.958 Base-Backbone interact. energy: -0.589 local terms energy: -99.241820 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -23.139 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: 100 Temperature: 1.050000 Total energy: -268.612668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.612668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.619845 (E_RNA) where: Base-Base interactions energy: -178.838 where: short stacking energy: -95.678 Base-Backbone interact. energy: -0.066 local terms energy: -89.716164 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -14.101 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -27.898 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: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -262.116000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.116000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.129733 (E_RNA) where: Base-Base interactions energy: -162.804 where: short stacking energy: -87.339 Base-Backbone interact. energy: -0.022 local terms energy: -99.303754 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -25.641 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: 100 Temperature: 1.150000 Total energy: -172.176128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.176128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.176128 (E_RNA) where: Base-Base interactions energy: -100.434 where: short stacking energy: -66.908 Base-Backbone interact. energy: 2.076 local terms energy: -73.817927 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -13.008 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -157.079722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.079722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.079722 (E_RNA) where: Base-Base interactions energy: -75.364 where: short stacking energy: -47.849 Base-Backbone interact. energy: 0.312 local terms energy: -82.027601 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -12.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -153.342793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.342793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.351775 (E_RNA) where: Base-Base interactions energy: -81.408 where: short stacking energy: -47.865 Base-Backbone interact. energy: -0.096 local terms energy: -71.848316 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -6.424 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: 4 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -141.115334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.115334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.240513 (E_RNA) where: Base-Base interactions energy: -61.963 where: short stacking energy: -36.265 Base-Backbone interact. energy: 1.894 local terms energy: -81.172082 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -9.736 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: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -139.568170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.568170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.593168 (E_RNA) where: Base-Base interactions energy: -65.585 where: short stacking energy: -39.503 Base-Backbone interact. energy: -0.654 local terms energy: -73.353941 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -9.758 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: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -301.712136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.712136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.769638 (E_RNA) where: Base-Base interactions energy: -187.261 where: short stacking energy: -101.829 Base-Backbone interact. energy: -0.060 local terms energy: -114.447990 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -27.189 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: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -281.465701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.465701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.704528 (E_RNA) where: Base-Base interactions energy: -181.221 where: short stacking energy: -106.126 Base-Backbone interact. energy: -0.002 local terms energy: -100.481331 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -28.703 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: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -281.589446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.589446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.589446 (E_RNA) where: Base-Base interactions energy: -172.815 where: short stacking energy: -87.197 Base-Backbone interact. energy: 1.588 local terms energy: -110.362198 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -27.534 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: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -271.712046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.712046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.971544 (E_RNA) where: Base-Base interactions energy: -162.901 where: short stacking energy: -98.903 Base-Backbone interact. energy: -0.043 local terms energy: -109.026884 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -33.003 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: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -271.249677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.249677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.315381 (E_RNA) where: Base-Base interactions energy: -164.693 where: short stacking energy: -88.704 Base-Backbone interact. energy: -1.170 local terms energy: -105.452700 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -28.693 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: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -164.777913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.777913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.098301 (E_RNA) where: Base-Base interactions energy: -89.644 where: short stacking energy: -69.715 Base-Backbone interact. energy: -0.181 local terms energy: -75.272889 where: bonds (distance) C4'-P energy: -11.157 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -14.932 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: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -155.466163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.466163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.521831 (E_RNA) where: Base-Base interactions energy: -89.875 where: short stacking energy: -54.367 Base-Backbone interact. energy: -0.142 local terms energy: -65.505044 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -12.697 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -10.975 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: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -147.579892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.579892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.760074 (E_RNA) where: Base-Base interactions energy: -79.153 where: short stacking energy: -36.024 Base-Backbone interact. energy: -0.754 local terms energy: -67.852776 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -8.098 tors. eta vs tors. theta energy: -3.355 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: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -151.298997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.298997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.298997 (E_RNA) where: Base-Base interactions energy: -79.790 where: short stacking energy: -41.141 Base-Backbone interact. energy: -0.047 local terms energy: -71.462056 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -8.622 tors. eta vs tors. theta energy: -5.660 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: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -137.101969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.101969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.117410 (E_RNA) where: Base-Base interactions energy: -67.844 where: short stacking energy: -36.854 Base-Backbone interact. energy: -0.388 local terms energy: -68.884912 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -11.709 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -1.722 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: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -303.467705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.467705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.507618 (E_RNA) where: Base-Base interactions energy: -189.187 where: short stacking energy: -104.928 Base-Backbone interact. energy: -0.006 local terms energy: -114.314678 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -30.922 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: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -274.698423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.698423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.698423 (E_RNA) where: Base-Base interactions energy: -167.975 where: short stacking energy: -96.031 Base-Backbone interact. energy: -0.088 local terms energy: -106.635672 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -27.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -257.189808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.189808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.414320 (E_RNA) where: Base-Base interactions energy: -156.495 where: short stacking energy: -89.241 Base-Backbone interact. energy: -0.191 local terms energy: -100.727759 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -24.768 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: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -252.374066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.374066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.374066 (E_RNA) where: Base-Base interactions energy: -159.987 where: short stacking energy: -86.614 Base-Backbone interact. energy: -0.081 local terms energy: -92.306929 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -14.872 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -21.685 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: 5, replica: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -259.329747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.329747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.501031 (E_RNA) where: Base-Base interactions energy: -164.006 where: short stacking energy: -84.502 Base-Backbone interact. energy: -0.431 local terms energy: -95.064036 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -18.272 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: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -164.080325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.080325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.121774 (E_RNA) where: Base-Base interactions energy: -83.792 where: short stacking energy: -57.298 Base-Backbone interact. energy: -0.092 local terms energy: -80.237947 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: -12.742 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: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -178.058407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.058407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.078895 (E_RNA) where: Base-Base interactions energy: -86.766 where: short stacking energy: -51.323 Base-Backbone interact. energy: -0.608 local terms energy: -90.704762 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -14.466 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: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -147.939198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.939198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.974585 (E_RNA) where: Base-Base interactions energy: -70.269 where: short stacking energy: -39.553 Base-Backbone interact. energy: -0.426 local terms energy: -77.279819 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -5.455 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: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -160.560851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.560851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.254506 (E_RNA) where: Base-Base interactions energy: -90.511 where: short stacking energy: -51.197 Base-Backbone interact. energy: -0.205 local terms energy: -70.538793 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -11.184 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -10.825 Dist. restrs. and SS energy: 0.694 (S_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: 102 Temperature: 1.350000 Total energy: -133.544493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.544493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.544493 (E_RNA) where: Base-Base interactions energy: -66.631 where: short stacking energy: -29.684 Base-Backbone interact. energy: -0.431 local terms energy: -66.481661 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -13.999 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -0.877 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: 1, replica: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -300.038485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.038485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.062097 (E_RNA) where: Base-Base interactions energy: -190.364 where: short stacking energy: -104.952 Base-Backbone interact. energy: 0.149 local terms energy: -109.846966 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -28.802 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: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -277.201598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.201598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.202656 (E_RNA) where: Base-Base interactions energy: -175.808 where: short stacking energy: -95.647 Base-Backbone interact. energy: -0.208 local terms energy: -101.187412 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -27.182 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: 103 Temperature: 1.000000 Total energy: -276.344530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.344530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.390154 (E_RNA) where: Base-Base interactions energy: -173.745 where: short stacking energy: -84.076 Base-Backbone interact. energy: -0.009 local terms energy: -102.636469 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -28.723 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: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -264.880644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.880644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.880644 (E_RNA) where: Base-Base interactions energy: -159.909 where: short stacking energy: -83.508 Base-Backbone interact. energy: -0.193 local terms energy: -104.778699 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -25.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -240.982404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.982404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.982404 (E_RNA) where: Base-Base interactions energy: -146.979 where: short stacking energy: -77.473 Base-Backbone interact. energy: -0.028 local terms energy: -93.975591 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -7.716 tors. eta vs tors. theta energy: -23.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -178.663529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.663529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.666717 (E_RNA) where: Base-Base interactions energy: -86.480 where: short stacking energy: -61.680 Base-Backbone interact. energy: -0.367 local terms energy: -91.819268 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -18.121 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: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -150.910972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.910972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.052964 (E_RNA) where: Base-Base interactions energy: -86.013 where: short stacking energy: -59.258 Base-Backbone interact. energy: -0.056 local terms energy: -64.983670 where: bonds (distance) C4'-P energy: -8.742 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -8.311 tors. eta vs tors. theta energy: -10.720 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: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -168.066534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.066534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.100933 (E_RNA) where: Base-Base interactions energy: -96.299 where: short stacking energy: -66.329 Base-Backbone interact. energy: 0.566 local terms energy: -72.368048 where: bonds (distance) C4'-P energy: -11.632 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -13.391 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: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -138.527354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.527354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.575538 (E_RNA) where: Base-Base interactions energy: -72.295 where: short stacking energy: -43.693 Base-Backbone interact. energy: -0.175 local terms energy: -66.106065 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -12.688 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -6.616 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: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -134.349294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.349294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.351839 (E_RNA) where: Base-Base interactions energy: -74.956 where: short stacking energy: -44.722 Base-Backbone interact. energy: 0.669 local terms energy: -60.064446 where: bonds (distance) C4'-P energy: -13.943 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -12.788 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -6.493 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: 104 Temperature: 0.900000 Total energy: -290.680505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.680505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.833015 (E_RNA) where: Base-Base interactions energy: -187.060 where: short stacking energy: -107.510 Base-Backbone interact. energy: -0.046 local terms energy: -103.726877 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -28.525 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: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -280.785838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.785838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.847355 (E_RNA) where: Base-Base interactions energy: -175.948 where: short stacking energy: -97.174 Base-Backbone interact. energy: -0.083 local terms energy: -104.816595 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -26.025 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: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -281.539586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.539586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.539586 (E_RNA) where: Base-Base interactions energy: -179.010 where: short stacking energy: -103.625 Base-Backbone interact. energy: -0.005 local terms energy: -102.524444 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -28.717 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: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -257.589142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.589142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.589142 (E_RNA) where: Base-Base interactions energy: -162.411 where: short stacking energy: -93.085 Base-Backbone interact. energy: -0.056 local terms energy: -95.122097 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -26.868 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: 5, replica: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -189.242544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.242544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.372968 (E_RNA) where: Base-Base interactions energy: -99.603 where: short stacking energy: -59.085 Base-Backbone interact. energy: -0.600 local terms energy: -89.169794 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -17.673 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: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -237.595763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.595763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.256831 (E_RNA) where: Base-Base interactions energy: -139.257 where: short stacking energy: -67.807 Base-Backbone interact. energy: -0.036 local terms energy: -98.964447 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -23.248 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: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -144.909082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.909082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.909082 (E_RNA) where: Base-Base interactions energy: -71.449 where: short stacking energy: -42.105 Base-Backbone interact. energy: -0.678 local terms energy: -72.782005 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -3.730 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: 8, replica: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -156.264506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.264506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.463603 (E_RNA) where: Base-Base interactions energy: -93.159 where: short stacking energy: -40.482 Base-Backbone interact. energy: -0.095 local terms energy: -63.209158 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -0.145 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: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -147.360468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.360468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.360468 (E_RNA) where: Base-Base interactions energy: -85.602 where: short stacking energy: -50.177 Base-Backbone interact. energy: 0.006 local terms energy: -61.764213 where: bonds (distance) C4'-P energy: -13.060 bonds (distance) P-C4' energy: -10.858 flat angles C4'-P-C4' energy: -15.048 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -11.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -140.214237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.214237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.235913 (E_RNA) where: Base-Base interactions energy: -73.263 where: short stacking energy: -44.688 Base-Backbone interact. energy: -0.272 local terms energy: -66.701424 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -15.313 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -4.670 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: 105 Temperature: 0.900000 Total energy: -294.535089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.535089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.991736 (E_RNA) where: Base-Base interactions energy: -179.549 where: short stacking energy: -91.481 Base-Backbone interact. energy: -0.009 local terms energy: -115.433775 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -27.127 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: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -292.312311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.312311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.353045 (E_RNA) where: Base-Base interactions energy: -176.053 where: short stacking energy: -107.415 Base-Backbone interact. energy: -0.499 local terms energy: -115.801184 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -32.091 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: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -275.934316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.934316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.934316 (E_RNA) where: Base-Base interactions energy: -171.784 where: short stacking energy: -97.584 Base-Backbone interact. energy: -0.054 local terms energy: -104.096559 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -29.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -260.854533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.854533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.864187 (E_RNA) where: Base-Base interactions energy: -166.601 where: short stacking energy: -85.708 Base-Backbone interact. energy: -0.116 local terms energy: -94.147182 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -25.703 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: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -196.542039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.542039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.629683 (E_RNA) where: Base-Base interactions energy: -113.783 where: short stacking energy: -63.507 Base-Backbone interact. energy: -0.212 local terms energy: -82.634184 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -10.420 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: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -204.687893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.687893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.873093 (E_RNA) where: Base-Base interactions energy: -115.230 where: short stacking energy: -64.898 Base-Backbone interact. energy: -0.668 local terms energy: -88.974947 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -18.579 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: 105 Temperature: 1.200000 Total energy: -158.311009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.311009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.314747 (E_RNA) where: Base-Base interactions energy: -77.492 where: short stacking energy: -51.265 Base-Backbone interact. energy: 0.579 local terms energy: -81.401781 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -9.377 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: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -165.279184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.279184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.300149 (E_RNA) where: Base-Base interactions energy: -96.751 where: short stacking energy: -47.825 Base-Backbone interact. energy: -0.502 local terms energy: -68.046779 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -6.387 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: 105 Temperature: 1.300000 Total energy: -153.141202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.141202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.141202 (E_RNA) where: Base-Base interactions energy: -87.774 where: short stacking energy: -35.417 Base-Backbone interact. energy: -0.082 local terms energy: -65.285147 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -2.309 tors. eta vs tors. theta energy: -0.725 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: 10, replica: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -153.674948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.674948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.710915 (E_RNA) where: Base-Base interactions energy: -85.795 where: short stacking energy: -47.472 Base-Backbone interact. energy: -0.208 local terms energy: -67.708595 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -1.981 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: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -298.745397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.745397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.046235 (E_RNA) where: Base-Base interactions energy: -185.726 where: short stacking energy: -109.206 Base-Backbone interact. energy: -0.316 local terms energy: -113.003761 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -29.923 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: 2, replica: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -280.659419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.659419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.683002 (E_RNA) where: Base-Base interactions energy: -176.294 where: short stacking energy: -98.692 Base-Backbone interact. energy: -0.012 local terms energy: -104.377117 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -27.745 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: 106 Temperature: 1.000000 Total energy: -273.464251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.464251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.483661 (E_RNA) where: Base-Base interactions energy: -170.922 where: short stacking energy: -87.441 Base-Backbone interact. energy: -0.279 local terms energy: -102.282350 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -20.194 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: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -261.562904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.562904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.562904 (E_RNA) where: Base-Base interactions energy: -163.840 where: short stacking energy: -89.365 Base-Backbone interact. energy: -0.014 local terms energy: -97.709356 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -21.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -201.293751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.293751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.294696 (E_RNA) where: Base-Base interactions energy: -120.800 where: short stacking energy: -67.343 Base-Backbone interact. energy: -0.405 local terms energy: -80.089333 where: bonds (distance) C4'-P energy: -13.747 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -11.956 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -17.331 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: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -173.660611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.660611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.689990 (E_RNA) where: Base-Base interactions energy: -91.992 where: short stacking energy: -60.341 Base-Backbone interact. energy: -0.231 local terms energy: -81.466620 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -11.457 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: 106 Temperature: 1.200000 Total energy: -152.614732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.614732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.614732 (E_RNA) where: Base-Base interactions energy: -88.162 where: short stacking energy: -38.871 Base-Backbone interact. energy: -0.197 local terms energy: -64.254896 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -13.728 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: -2.135 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: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -140.068383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.068383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.068383 (E_RNA) where: Base-Base interactions energy: -73.298 where: short stacking energy: -40.279 Base-Backbone interact. energy: -0.922 local terms energy: -65.848301 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -14.035 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -3.367 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: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -147.658787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.658787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.729524 (E_RNA) where: Base-Base interactions energy: -74.598 where: short stacking energy: -40.338 Base-Backbone interact. energy: -0.171 local terms energy: -72.960766 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -2.630 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: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -154.074968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.074968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.074968 (E_RNA) where: Base-Base interactions energy: -91.387 where: short stacking energy: -59.514 Base-Backbone interact. energy: 0.065 local terms energy: -62.753638 where: bonds (distance) C4'-P energy: -10.191 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -16.272 flat angles P-C4'-P energy: -5.263 tors. eta vs tors. theta energy: -13.327 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: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -287.657503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.657503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.687822 (E_RNA) where: Base-Base interactions energy: -183.925 where: short stacking energy: -101.515 Base-Backbone interact. energy: -0.211 local terms energy: -103.552184 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -28.541 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: 107 Temperature: 0.950000 Total energy: -290.080923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.080923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.128215 (E_RNA) where: Base-Base interactions energy: -182.670 where: short stacking energy: -95.001 Base-Backbone interact. energy: -0.833 local terms energy: -106.625740 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -29.721 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: 107 Temperature: 1.000000 Total energy: -266.449884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.449884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.496804 (E_RNA) where: Base-Base interactions energy: -161.304 where: short stacking energy: -85.985 Base-Backbone interact. energy: -0.100 local terms energy: -105.092305 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -26.624 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: 107 Temperature: 1.050000 Total energy: -268.891635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.891635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.891635 (E_RNA) where: Base-Base interactions energy: -160.285 where: short stacking energy: -88.858 Base-Backbone interact. energy: -0.129 local terms energy: -108.477960 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -26.194 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: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -194.665613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.665613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.665613 (E_RNA) where: Base-Base interactions energy: -111.751 where: short stacking energy: -63.204 Base-Backbone interact. energy: -0.194 local terms energy: -82.720825 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -11.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -173.243275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.243275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.294763 (E_RNA) where: Base-Base interactions energy: -106.044 where: short stacking energy: -49.514 Base-Backbone interact. energy: -0.402 local terms energy: -66.848681 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -5.919 tors. eta vs tors. theta energy: -5.574 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: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -152.967163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.967163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.997838 (E_RNA) where: Base-Base interactions energy: -67.578 where: short stacking energy: -38.084 Base-Backbone interact. energy: -0.222 local terms energy: -85.197735 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -8.954 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: 107 Temperature: 1.250000 Total energy: -137.656191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.656191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.697254 (E_RNA) where: Base-Base interactions energy: -72.047 where: short stacking energy: -44.848 Base-Backbone interact. energy: -0.061 local terms energy: -65.589453 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -14.779 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -5.927 tors. eta vs tors. theta energy: -11.425 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: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -143.954072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.954072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.954072 (E_RNA) where: Base-Base interactions energy: -78.103 where: short stacking energy: -47.257 Base-Backbone interact. energy: 0.734 local terms energy: -66.584492 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -3.290 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: 10, replica: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -151.849898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.849898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.851946 (E_RNA) where: Base-Base interactions energy: -81.461 where: short stacking energy: -48.789 Base-Backbone interact. energy: -0.279 local terms energy: -70.111503 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -4.788 tors. eta vs tors. theta energy: -11.137 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: 8 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -297.898911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.898911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.993586 (E_RNA) where: Base-Base interactions energy: -187.005 where: short stacking energy: -98.204 Base-Backbone interact. energy: 0.285 local terms energy: -111.273151 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -30.573 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: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -291.180698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.180698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.228016 (E_RNA) where: Base-Base interactions energy: -182.483 where: short stacking energy: -100.758 Base-Backbone interact. energy: -0.206 local terms energy: -108.538627 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -27.432 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: 108 Temperature: 1.000000 Total energy: -272.037344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.037344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.067387 (E_RNA) where: Base-Base interactions energy: -168.580 where: short stacking energy: -92.423 Base-Backbone interact. energy: -0.021 local terms energy: -103.466320 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -27.031 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: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -269.338270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.338270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.665141 (E_RNA) where: Base-Base interactions energy: -162.910 where: short stacking energy: -79.865 Base-Backbone interact. energy: -0.045 local terms energy: -106.710114 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -29.714 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: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -185.331156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.331156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.331156 (E_RNA) where: Base-Base interactions energy: -100.646 where: short stacking energy: -57.471 Base-Backbone interact. energy: -0.197 local terms energy: -84.487660 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -12.050 Dist. restrs. and SS energy: -0.000 (S_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: 108 Temperature: 1.150000 Total energy: -191.215987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.215987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.246190 (E_RNA) where: Base-Base interactions energy: -109.788 where: short stacking energy: -61.984 Base-Backbone interact. energy: -0.532 local terms energy: -80.926610 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -16.963 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -9.363 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: 108 Temperature: 1.200000 Total energy: -152.291363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.291363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.404823 (E_RNA) where: Base-Base interactions energy: -81.210 where: short stacking energy: -55.011 Base-Backbone interact. energy: -0.130 local terms energy: -71.064243 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -4.105 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: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -169.807130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.807130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.807130 (E_RNA) where: Base-Base interactions energy: -86.518 where: short stacking energy: -53.244 Base-Backbone interact. energy: -1.124 local terms energy: -82.164790 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -13.892 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -10.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -144.938425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.938425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.978225 (E_RNA) where: Base-Base interactions energy: -87.179 where: short stacking energy: -51.967 Base-Backbone interact. energy: -0.701 local terms energy: -57.098895 where: bonds (distance) C4'-P energy: -12.357 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -1.043 tors. eta vs tors. theta energy: -11.182 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: 108 Temperature: 1.350000 Total energy: -131.751481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.751481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.159546 (E_RNA) where: Base-Base interactions energy: -69.387 where: short stacking energy: -31.869 Base-Backbone interact. energy: -0.257 local terms energy: -62.515189 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -12.873 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -2.252 Dist. restrs. and SS energy: 0.408 (S_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: 109 Temperature: 0.900000 Total energy: -304.571105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.571105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.571105 (E_RNA) where: Base-Base interactions energy: -190.547 where: short stacking energy: -106.756 Base-Backbone interact. energy: -0.009 local terms energy: -114.014932 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -30.760 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: 2, replica: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -273.998666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.998666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.211678 (E_RNA) where: Base-Base interactions energy: -161.843 where: short stacking energy: -86.347 Base-Backbone interact. energy: 0.181 local terms energy: -112.549393 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -29.118 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: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -282.891062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.891062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.891062 (E_RNA) where: Base-Base interactions energy: -184.791 where: short stacking energy: -101.055 Base-Backbone interact. energy: -0.082 local terms energy: -98.018086 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -21.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -267.490001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.490001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.490001 (E_RNA) where: Base-Base interactions energy: -164.638 where: short stacking energy: -90.924 Base-Backbone interact. energy: -0.021 local terms energy: -102.830754 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -26.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -199.915122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.915122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.926684 (E_RNA) where: Base-Base interactions energy: -114.459 where: short stacking energy: -67.873 Base-Backbone interact. energy: -0.053 local terms energy: -85.414760 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -14.486 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: 109 Temperature: 1.150000 Total energy: -166.480586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.480586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.480586 (E_RNA) where: Base-Base interactions energy: -90.099 where: short stacking energy: -51.994 Base-Backbone interact. energy: -0.135 local terms energy: -76.246311 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -8.595 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: 7, replica: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -173.334125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.334125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.334125 (E_RNA) where: Base-Base interactions energy: -94.729 where: short stacking energy: -49.695 Base-Backbone interact. energy: -0.610 local terms energy: -77.996030 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -7.478 Dist. restrs. and SS energy: 0.000 (S_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: 109 Temperature: 1.250000 Total energy: -170.629048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.629048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.647537 (E_RNA) where: Base-Base interactions energy: -89.559 where: short stacking energy: -55.310 Base-Backbone interact. energy: 0.344 local terms energy: -81.432847 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -9.082 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: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -144.218185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.218185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.218185 (E_RNA) where: Base-Base interactions energy: -75.511 where: short stacking energy: -43.946 Base-Backbone interact. energy: -0.369 local terms energy: -68.338094 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -13.087 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -3.438 Dist. restrs. and SS energy: 0.000 (S_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: 109 Temperature: 1.350000 Total energy: -138.544003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.544003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.580175 (E_RNA) where: Base-Base interactions energy: -68.231 where: short stacking energy: -39.096 Base-Backbone interact. energy: -0.506 local terms energy: -69.843871 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: 0.314 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: 110 Temperature: 0.900000 Total energy: -273.713163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.713163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.713163 (E_RNA) where: Base-Base interactions energy: -171.847 where: short stacking energy: -87.960 Base-Backbone interact. energy: -0.053 local terms energy: -101.813713 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -25.283 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: 2, replica: 3 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -282.208053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.208053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.217489 (E_RNA) where: Base-Base interactions energy: -179.865 where: short stacking energy: -95.741 Base-Backbone interact. energy: -0.007 local terms energy: -102.345549 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -25.418 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: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -280.512022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.512022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.699057 (E_RNA) where: Base-Base interactions energy: -181.351 where: short stacking energy: -102.571 Base-Backbone interact. energy: -0.097 local terms energy: -99.250823 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -27.769 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: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -280.459504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.459504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.459504 (E_RNA) where: Base-Base interactions energy: -180.053 where: short stacking energy: -103.160 Base-Backbone interact. energy: -0.001 local terms energy: -100.404705 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -30.831 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: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -189.940021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.940021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.959442 (E_RNA) where: Base-Base interactions energy: -100.908 where: short stacking energy: -62.684 Base-Backbone interact. energy: 0.567 local terms energy: -89.618923 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -13.694 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: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -167.734664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.734664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.734664 (E_RNA) where: Base-Base interactions energy: -90.446 where: short stacking energy: -47.376 Base-Backbone interact. energy: -0.280 local terms energy: -77.008418 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -5.810 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: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -179.108261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.108261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.108261 (E_RNA) where: Base-Base interactions energy: -97.546 where: short stacking energy: -56.881 Base-Backbone interact. energy: -0.561 local terms energy: -81.001056 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -13.879 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -12.644 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: 8, replica: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -160.072693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.072693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.263936 (E_RNA) where: Base-Base interactions energy: -77.694 where: short stacking energy: -40.719 Base-Backbone interact. energy: -0.104 local terms energy: -82.465468 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -10.937 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: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -134.338005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.338005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.463586 (E_RNA) where: Base-Base interactions energy: -63.776 where: short stacking energy: -36.351 Base-Backbone interact. energy: -1.084 local terms energy: -69.604517 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -5.377 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: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -139.812665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.812665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.858335 (E_RNA) where: Base-Base interactions energy: -69.571 where: short stacking energy: -38.956 Base-Backbone interact. energy: 0.351 local terms energy: -70.637954 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -5.566 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: 111 Temperature: 0.900000 Total energy: -286.824698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.824698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.876053 (E_RNA) where: Base-Base interactions energy: -177.167 where: short stacking energy: -90.858 Base-Backbone interact. energy: 0.505 local terms energy: -110.213290 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -25.776 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: 2, replica: 3 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -285.510431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.510431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.565627 (E_RNA) where: Base-Base interactions energy: -177.751 where: short stacking energy: -101.980 Base-Backbone interact. energy: -0.101 local terms energy: -107.713151 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -33.385 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: 111 Temperature: 1.000000 Total energy: -284.303729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.303729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.308047 (E_RNA) where: Base-Base interactions energy: -173.069 where: short stacking energy: -101.002 Base-Backbone interact. energy: -0.001 local terms energy: -111.238271 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -27.383 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: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -257.730665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.730665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.792421 (E_RNA) where: Base-Base interactions energy: -160.835 where: short stacking energy: -79.837 Base-Backbone interact. energy: 0.707 local terms energy: -97.664724 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -22.671 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: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -173.223206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.223206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.229940 (E_RNA) where: Base-Base interactions energy: -99.453 where: short stacking energy: -52.635 Base-Backbone interact. energy: -0.195 local terms energy: -73.582419 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -6.092 tors. eta vs tors. theta energy: -9.554 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: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -171.523684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.523684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.548700 (E_RNA) where: Base-Base interactions energy: -95.269 where: short stacking energy: -54.108 Base-Backbone interact. energy: -0.147 local terms energy: -76.133020 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -8.230 tors. eta vs tors. theta energy: -12.124 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: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -148.973453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.973453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.973453 (E_RNA) where: Base-Base interactions energy: -85.848 where: short stacking energy: -31.118 Base-Backbone interact. energy: -0.459 local terms energy: -62.666855 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -11.787 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: 7.255 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: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -159.222792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.222792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.222792 (E_RNA) where: Base-Base interactions energy: -94.139 where: short stacking energy: -52.861 Base-Backbone interact. energy: -0.189 local terms energy: -64.895171 where: bonds (distance) C4'-P energy: -12.022 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -6.993 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: 9, replica: 7 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -135.900651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.900651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.900651 (E_RNA) where: Base-Base interactions energy: -70.391 where: short stacking energy: -43.771 Base-Backbone interact. energy: -0.331 local terms energy: -65.178441 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -16.621 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -3.506 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: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -149.204465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.204465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.204465 (E_RNA) where: Base-Base interactions energy: -79.067 where: short stacking energy: -46.218 Base-Backbone interact. energy: -1.216 local terms energy: -68.921906 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -8.037 tors. eta vs tors. theta energy: -9.884 Dist. restrs. and SS energy: 0.000 (S_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: 112 Temperature: 0.900000 Total energy: -295.143729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.143729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.390805 (E_RNA) where: Base-Base interactions energy: -189.761 where: short stacking energy: -110.254 Base-Backbone interact. energy: -0.002 local terms energy: -105.627275 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -30.303 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: 2, replica: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -282.271233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.271233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.271233 (E_RNA) where: Base-Base interactions energy: -178.504 where: short stacking energy: -103.906 Base-Backbone interact. energy: -0.077 local terms energy: -103.690461 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -26.463 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: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -268.158856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.158856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.158856 (E_RNA) where: Base-Base interactions energy: -162.043 where: short stacking energy: -93.208 Base-Backbone interact. energy: -0.156 local terms energy: -105.959588 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -23.148 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: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -269.442040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.442040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.464899 (E_RNA) where: Base-Base interactions energy: -162.497 where: short stacking energy: -91.858 Base-Backbone interact. energy: -0.073 local terms energy: -106.895354 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -27.318 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: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -199.747960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.747960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.764365 (E_RNA) where: Base-Base interactions energy: -110.832 where: short stacking energy: -68.248 Base-Backbone interact. energy: -0.099 local terms energy: -88.833283 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -14.857 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: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -169.077403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.077403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.270530 (E_RNA) where: Base-Base interactions energy: -85.257 where: short stacking energy: -47.079 Base-Backbone interact. energy: 1.559 local terms energy: -85.572677 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -7.953 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: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -154.331862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.331862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.331862 (E_RNA) where: Base-Base interactions energy: -71.850 where: short stacking energy: -36.933 Base-Backbone interact. energy: -0.599 local terms energy: -81.883279 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -18.699 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -5.878 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: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -154.493587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.493587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.646836 (E_RNA) where: Base-Base interactions energy: -88.639 where: short stacking energy: -54.509 Base-Backbone interact. energy: -0.336 local terms energy: -65.671733 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -14.345 flat angles P-C4'-P energy: -7.253 tors. eta vs tors. theta energy: -11.425 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: 9, replica: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -136.193853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.193853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.193853 (E_RNA) where: Base-Base interactions energy: -61.801 where: short stacking energy: -36.366 Base-Backbone interact. energy: -0.072 local terms energy: -74.320574 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: 0.583 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: 10, replica: 7 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -139.460313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.460313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.460313 (E_RNA) where: Base-Base interactions energy: -72.514 where: short stacking energy: -41.503 Base-Backbone interact. energy: -0.121 local terms energy: -66.825034 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -5.522 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: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -294.802517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.802517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.947551 (E_RNA) where: Base-Base interactions energy: -187.215 where: short stacking energy: -101.405 Base-Backbone interact. energy: -0.006 local terms energy: -107.726318 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -28.092 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: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -274.955736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.955736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.993620 (E_RNA) where: Base-Base interactions energy: -165.076 where: short stacking energy: -91.532 Base-Backbone interact. energy: -0.121 local terms energy: -109.796216 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -27.824 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: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -258.797236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.797236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.816441 (E_RNA) where: Base-Base interactions energy: -169.696 where: short stacking energy: -85.029 Base-Backbone interact. energy: 1.607 local terms energy: -90.727060 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -21.102 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: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -264.485984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.485984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.485984 (E_RNA) where: Base-Base interactions energy: -160.496 where: short stacking energy: -82.970 Base-Backbone interact. energy: 0.678 local terms energy: -104.667642 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -24.269 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: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -188.290064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.290064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.321696 (E_RNA) where: Base-Base interactions energy: -99.893 where: short stacking energy: -46.292 Base-Backbone interact. energy: -0.316 local terms energy: -88.112209 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -11.644 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: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -174.635217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.635217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.799574 (E_RNA) where: Base-Base interactions energy: -96.455 where: short stacking energy: -68.009 Base-Backbone interact. energy: 0.645 local terms energy: -78.989457 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -7.284 tors. eta vs tors. theta energy: -15.284 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: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -167.590691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.590691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.590691 (E_RNA) where: Base-Base interactions energy: -87.440 where: short stacking energy: -57.673 Base-Backbone interact. energy: -0.204 local terms energy: -79.947143 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -9.616 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: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -154.956745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.956745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.043056 (E_RNA) where: Base-Base interactions energy: -75.073 where: short stacking energy: -47.138 Base-Backbone interact. energy: -0.056 local terms energy: -79.914236 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -14.445 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -4.820 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: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -146.891396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.891396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.063030 (E_RNA) where: Base-Base interactions energy: -82.937 where: short stacking energy: -51.579 Base-Backbone interact. energy: -0.221 local terms energy: -63.905756 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -16.748 flat angles P-C4'-P energy: -4.560 tors. eta vs tors. theta energy: -7.943 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: 10, replica: 7 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -140.413779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.413779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.597308 (E_RNA) where: Base-Base interactions energy: -69.503 where: short stacking energy: -39.653 Base-Backbone interact. energy: -0.792 local terms energy: -70.302012 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -13.696 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -3.946 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: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -286.401563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.401563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.401563 (E_RNA) where: Base-Base interactions energy: -185.102 where: short stacking energy: -100.977 Base-Backbone interact. energy: 0.534 local terms energy: -101.833811 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -16.165 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -29.370 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: 2, replica: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -299.017903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.017903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.017903 (E_RNA) where: Base-Base interactions energy: -185.183 where: short stacking energy: -100.741 Base-Backbone interact. energy: -0.589 local terms energy: -113.245484 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -30.325 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: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -262.708902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.708902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.708902 (E_RNA) where: Base-Base interactions energy: -167.242 where: short stacking energy: -90.146 Base-Backbone interact. energy: -0.247 local terms energy: -95.219948 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -11.245 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -26.763 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: 4, replica: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -258.210208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.210208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.210928 (E_RNA) where: Base-Base interactions energy: -157.126 where: short stacking energy: -77.318 Base-Backbone interact. energy: -0.129 local terms energy: -100.955742 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -26.916 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: 114 Temperature: 1.100000 Total energy: -201.602446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.602446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.607892 (E_RNA) where: Base-Base interactions energy: -110.621 where: short stacking energy: -60.339 Base-Backbone interact. energy: -0.672 local terms energy: -90.315067 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -17.372 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: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -174.678489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.678489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.730376 (E_RNA) where: Base-Base interactions energy: -92.813 where: short stacking energy: -46.480 Base-Backbone interact. energy: -0.178 local terms energy: -81.739211 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -7.990 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: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -172.988237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.988237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.011559 (E_RNA) where: Base-Base interactions energy: -97.289 where: short stacking energy: -46.593 Base-Backbone interact. energy: -0.258 local terms energy: -75.464949 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -13.938 flat angles P-C4'-P energy: -7.120 tors. eta vs tors. theta energy: -10.809 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: 114 Temperature: 1.250000 Total energy: -153.119150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.119150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.119749 (E_RNA) where: Base-Base interactions energy: -81.955 where: short stacking energy: -42.013 Base-Backbone interact. energy: -0.527 local terms energy: -70.637156 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -3.709 tors. eta vs tors. theta energy: -11.614 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: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -150.143287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.143287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.143287 (E_RNA) where: Base-Base interactions energy: -85.854 where: short stacking energy: -41.638 Base-Backbone interact. energy: -0.397 local terms energy: -63.891541 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -8.561 tors. eta vs tors. theta energy: -5.693 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: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -130.003056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.003056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.050922 (E_RNA) where: Base-Base interactions energy: -70.763 where: short stacking energy: -45.939 Base-Backbone interact. energy: -0.130 local terms energy: -59.158682 where: bonds (distance) C4'-P energy: -11.690 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: 0.355 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: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -288.030350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.030350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.050647 (E_RNA) where: Base-Base interactions energy: -175.969 where: short stacking energy: -100.479 Base-Backbone interact. energy: -0.018 local terms energy: -112.063597 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -28.597 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: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -287.450327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.450327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.485689 (E_RNA) where: Base-Base interactions energy: -174.509 where: short stacking energy: -94.630 Base-Backbone interact. energy: -0.047 local terms energy: -112.930020 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -30.329 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: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -290.396032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.396032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.420627 (E_RNA) where: Base-Base interactions energy: -183.849 where: short stacking energy: -96.618 Base-Backbone interact. energy: 0.629 local terms energy: -107.200383 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -27.616 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: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -248.422619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.422619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.422619 (E_RNA) where: Base-Base interactions energy: -156.296 where: short stacking energy: -85.690 Base-Backbone interact. energy: -0.264 local terms energy: -91.862660 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -21.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -181.518567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.518567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.637283 (E_RNA) where: Base-Base interactions energy: -99.583 where: short stacking energy: -57.462 Base-Backbone interact. energy: -0.228 local terms energy: -81.826087 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -13.057 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: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -182.258625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.258625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.258625 (E_RNA) where: Base-Base interactions energy: -99.352 where: short stacking energy: -68.891 Base-Backbone interact. energy: -0.104 local terms energy: -82.802902 where: bonds (distance) C4'-P energy: -13.304 bonds (distance) P-C4' energy: -15.894 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -19.405 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -180.818966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.818966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.988772 (E_RNA) where: Base-Base interactions energy: -100.301 where: short stacking energy: -68.299 Base-Backbone interact. energy: -0.191 local terms energy: -80.496245 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -6.268 tors. eta vs tors. theta energy: -19.300 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: 8, replica: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -162.724304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.724304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.777304 (E_RNA) where: Base-Base interactions energy: -91.955 where: short stacking energy: -54.231 Base-Backbone interact. energy: -0.359 local terms energy: -70.462764 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -11.009 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: 115 Temperature: 1.300000 Total energy: -144.032874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.032874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.054485 (E_RNA) where: Base-Base interactions energy: -78.541 where: short stacking energy: -44.864 Base-Backbone interact. energy: -0.403 local terms energy: -65.110943 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -13.842 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -1.246 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: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -142.514150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.514150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.560768 (E_RNA) where: Base-Base interactions energy: -86.027 where: short stacking energy: -52.814 Base-Backbone interact. energy: -0.716 local terms energy: -55.817461 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -11.626 flat angles P-C4'-P energy: -7.079 tors. eta vs tors. theta energy: -3.012 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: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -290.447571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.447571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.447571 (E_RNA) where: Base-Base interactions energy: -182.424 where: short stacking energy: -93.658 Base-Backbone interact. energy: -0.026 local terms energy: -107.997153 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -23.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -291.970932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.970932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.970932 (E_RNA) where: Base-Base interactions energy: -187.833 where: short stacking energy: -105.663 Base-Backbone interact. energy: 0.544 local terms energy: -104.682352 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -27.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -288.278027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.278027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.597350 (E_RNA) where: Base-Base interactions energy: -180.175 where: short stacking energy: -92.900 Base-Backbone interact. energy: -0.152 local terms energy: -108.270996 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -27.291 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: 4, replica: 8 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -260.365438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.365438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.391402 (E_RNA) where: Base-Base interactions energy: -162.247 where: short stacking energy: -84.455 Base-Backbone interact. energy: -0.189 local terms energy: -97.955750 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -20.534 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: 116 Temperature: 1.100000 Total energy: -185.557989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.557989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.662134 (E_RNA) where: Base-Base interactions energy: -108.939 where: short stacking energy: -72.427 Base-Backbone interact. energy: 0.293 local terms energy: -77.016732 where: bonds (distance) C4'-P energy: -14.033 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -14.184 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: 6, replica: 4 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -177.175754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.175754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.175754 (E_RNA) where: Base-Base interactions energy: -98.876 where: short stacking energy: -54.886 Base-Backbone interact. energy: -1.235 local terms energy: -77.065109 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -10.971 flat angles P-C4'-P energy: -9.207 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: 7, replica: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -161.185686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.185686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.296052 (E_RNA) where: Base-Base interactions energy: -82.886 where: short stacking energy: -54.003 Base-Backbone interact. energy: -0.133 local terms energy: -78.277859 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -13.273 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: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -154.777617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.777617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.777617 (E_RNA) where: Base-Base interactions energy: -87.344 where: short stacking energy: -51.077 Base-Backbone interact. energy: -0.842 local terms energy: -66.591072 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -12.939 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -3.566 Dist. restrs. and SS energy: -0.000 (S_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: 116 Temperature: 1.300000 Total energy: -153.862482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.862482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.881079 (E_RNA) where: Base-Base interactions energy: -85.310 where: short stacking energy: -40.281 Base-Backbone interact. energy: -0.374 local terms energy: -68.197328 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -9.958 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -6.978 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: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -149.514827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.514827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.537926 (E_RNA) where: Base-Base interactions energy: -69.789 where: short stacking energy: -35.095 Base-Backbone interact. energy: -0.235 local terms energy: -79.513495 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -11.105 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: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -286.627884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.627884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.674590 (E_RNA) where: Base-Base interactions energy: -182.618 where: short stacking energy: -97.292 Base-Backbone interact. energy: -0.434 local terms energy: -103.622108 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -26.186 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: 117 Temperature: 0.950000 Total energy: -281.377493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.377493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.377493 (E_RNA) where: Base-Base interactions energy: -176.196 where: short stacking energy: -94.467 Base-Backbone interact. energy: -0.083 local terms energy: -105.098435 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -18.707 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -31.274 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: 3, replica: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -282.564724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.564724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.564724 (E_RNA) where: Base-Base interactions energy: -174.505 where: short stacking energy: -96.967 Base-Backbone interact. energy: -0.008 local terms energy: -108.051324 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -29.408 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: 4, replica: 8 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -253.651427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.651427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.651427 (E_RNA) where: Base-Base interactions energy: -157.756 where: short stacking energy: -83.809 Base-Backbone interact. energy: -0.144 local terms energy: -95.751498 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -20.068 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: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -175.376005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.376005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.376005 (E_RNA) where: Base-Base interactions energy: -97.674 where: short stacking energy: -53.503 Base-Backbone interact. energy: -0.795 local terms energy: -76.907056 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -12.727 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -11.621 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: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -161.065911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.065911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.153782 (E_RNA) where: Base-Base interactions energy: -76.248 where: short stacking energy: -48.823 Base-Backbone interact. energy: -0.182 local terms energy: -84.724038 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -7.967 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: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -168.771894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.771894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.986114 (E_RNA) where: Base-Base interactions energy: -94.720 where: short stacking energy: -68.417 Base-Backbone interact. energy: -0.175 local terms energy: -74.091246 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -12.803 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: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -162.510463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.510463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.510463 (E_RNA) where: Base-Base interactions energy: -86.850 where: short stacking energy: -45.267 Base-Backbone interact. energy: -0.126 local terms energy: -75.534933 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -15.764 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -5.531 tors. eta vs tors. theta energy: -10.378 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: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -134.455480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.455480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.960371 (E_RNA) where: Base-Base interactions energy: -72.152 where: short stacking energy: -39.858 Base-Backbone interact. energy: -0.022 local terms energy: -62.786361 where: bonds (distance) C4'-P energy: -13.169 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -2.402 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: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -145.341083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.341083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.353926 (E_RNA) where: Base-Base interactions energy: -73.526 where: short stacking energy: -43.324 Base-Backbone interact. energy: 0.417 local terms energy: -72.244224 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -6.361 tors. eta vs tors. theta energy: -8.764 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: 118 Temperature: 0.900000 Total energy: -294.852774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.852774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.953225 (E_RNA) where: Base-Base interactions energy: -178.620 where: short stacking energy: -100.616 Base-Backbone interact. energy: -0.113 local terms energy: -116.220417 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -27.883 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: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -295.217725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.217725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.221501 (E_RNA) where: Base-Base interactions energy: -187.798 where: short stacking energy: -104.956 Base-Backbone interact. energy: -0.034 local terms energy: -107.390386 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -32.666 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: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -268.234949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.234949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.267460 (E_RNA) where: Base-Base interactions energy: -167.109 where: short stacking energy: -87.160 Base-Backbone interact. energy: -0.010 local terms energy: -101.148202 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -28.854 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: 8 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -251.844637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.844637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.968998 (E_RNA) where: Base-Base interactions energy: -151.650 where: short stacking energy: -81.838 Base-Backbone interact. energy: -0.018 local terms energy: -100.301481 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -24.467 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: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -176.559424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.559424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.559424 (E_RNA) where: Base-Base interactions energy: -96.477 where: short stacking energy: -59.891 Base-Backbone interact. energy: -0.324 local terms energy: -79.758695 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -4.155 tors. eta vs tors. theta energy: -15.304 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: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -168.492224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.492224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.550638 (E_RNA) where: Base-Base interactions energy: -87.449 where: short stacking energy: -54.790 Base-Backbone interact. energy: -0.433 local terms energy: -80.668773 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -13.089 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: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -174.722494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.722494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.749795 (E_RNA) where: Base-Base interactions energy: -100.013 where: short stacking energy: -59.311 Base-Backbone interact. energy: 3.031 local terms energy: -77.768055 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -14.941 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -14.678 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: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -143.263106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.263106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.296876 (E_RNA) where: Base-Base interactions energy: -79.428 where: short stacking energy: -37.161 Base-Backbone interact. energy: 0.899 local terms energy: -64.768077 where: bonds (distance) C4'-P energy: -12.701 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -4.038 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: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -159.911183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.911183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.088955 (E_RNA) where: Base-Base interactions energy: -86.294 where: short stacking energy: -49.187 Base-Backbone interact. energy: 1.780 local terms energy: -75.574942 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -5.793 tors. eta vs tors. theta energy: -16.173 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: 118 Temperature: 1.350000 Total energy: -130.930254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.930254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.930254 (E_RNA) where: Base-Base interactions energy: -68.088 where: short stacking energy: -45.225 Base-Backbone interact. energy: 0.031 local terms energy: -62.873321 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -13.189 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: -3.638 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: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -289.992326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.992326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.992326 (E_RNA) where: Base-Base interactions energy: -184.214 where: short stacking energy: -103.841 Base-Backbone interact. energy: -0.038 local terms energy: -105.740665 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -28.896 Dist. restrs. and SS energy: 0.000 (S_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: 119 Temperature: 0.950000 Total energy: -280.874260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.874260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.952138 (E_RNA) where: Base-Base interactions energy: -175.300 where: short stacking energy: -99.164 Base-Backbone interact. energy: -0.005 local terms energy: -105.647408 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -27.703 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: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -261.951674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.951674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.951674 (E_RNA) where: Base-Base interactions energy: -167.483 where: short stacking energy: -90.662 Base-Backbone interact. energy: -0.357 local terms energy: -94.111710 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -18.827 Dist. restrs. and SS energy: 0.000 (S_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: 119 Temperature: 1.050000 Total energy: -233.087746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.087746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.088956 (E_RNA) where: Base-Base interactions energy: -136.155 where: short stacking energy: -69.004 Base-Backbone interact. energy: 0.954 local terms energy: -97.887465 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -19.410 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: 119 Temperature: 1.100000 Total energy: -177.461864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.461864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.513840 (E_RNA) where: Base-Base interactions energy: -97.666 where: short stacking energy: -60.793 Base-Backbone interact. energy: -0.306 local terms energy: -79.542435 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -12.235 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -10.418 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: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -188.354015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.354015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.463391 (E_RNA) where: Base-Base interactions energy: -110.804 where: short stacking energy: -51.585 Base-Backbone interact. energy: -0.235 local terms energy: -77.424296 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -12.563 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -6.370 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: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -167.135473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.135473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.150237 (E_RNA) where: Base-Base interactions energy: -87.306 where: short stacking energy: -59.301 Base-Backbone interact. energy: -0.053 local terms energy: -79.790713 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -7.891 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: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -153.433321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.433321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.635368 (E_RNA) where: Base-Base interactions energy: -77.493 where: short stacking energy: -60.732 Base-Backbone interact. energy: 2.925 local terms energy: -79.067424 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -13.444 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: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -150.473725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.473725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.507114 (E_RNA) where: Base-Base interactions energy: -81.651 where: short stacking energy: -53.010 Base-Backbone interact. energy: -0.306 local terms energy: -68.550355 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -15.560 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -5.175 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: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -120.550540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.550540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.686531 (E_RNA) where: Base-Base interactions energy: -60.957 where: short stacking energy: -34.960 Base-Backbone interact. energy: 2.994 local terms energy: -62.722927 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -14.369 flat angles P-C4'-P energy: -8.531 tors. eta vs tors. theta energy: -3.739 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: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -272.431989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.431989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.443269 (E_RNA) where: Base-Base interactions energy: -170.218 where: short stacking energy: -79.768 Base-Backbone interact. energy: -0.229 local terms energy: -101.996225 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -23.605 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: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -289.912643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.912643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.912643 (E_RNA) where: Base-Base interactions energy: -183.627 where: short stacking energy: -98.276 Base-Backbone interact. energy: 0.142 local terms energy: -106.427431 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -29.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -264.613657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.613657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.942916 (E_RNA) where: Base-Base interactions energy: -168.769 where: short stacking energy: -76.687 Base-Backbone interact. energy: -0.070 local terms energy: -96.104686 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -24.588 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -222.628433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.628433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.647041 (E_RNA) where: Base-Base interactions energy: -133.480 where: short stacking energy: -74.517 Base-Backbone interact. energy: -0.078 local terms energy: -89.088717 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -19.707 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: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -198.047078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.047078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.047078 (E_RNA) where: Base-Base interactions energy: -115.096 where: short stacking energy: -64.505 Base-Backbone interact. energy: -0.652 local terms energy: -82.299681 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -12.359 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: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -170.071485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.071485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.222997 (E_RNA) where: Base-Base interactions energy: -90.422 where: short stacking energy: -49.027 Base-Backbone interact. energy: -1.059 local terms energy: -78.741607 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -6.671 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: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -153.109713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.109713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.109713 (E_RNA) where: Base-Base interactions energy: -83.457 where: short stacking energy: -46.578 Base-Backbone interact. energy: -0.066 local terms energy: -69.586981 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -1.970 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: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -152.146425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.146425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.880237 (E_RNA) where: Base-Base interactions energy: -79.077 where: short stacking energy: -52.444 Base-Backbone interact. energy: -1.135 local terms energy: -72.667893 where: bonds (distance) C4'-P energy: -11.562 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -10.633 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. 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: -139.131771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.131771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.141957 (E_RNA) where: Base-Base interactions energy: -67.689 where: short stacking energy: -37.762 Base-Backbone interact. energy: -0.304 local terms energy: -71.148966 where: bonds (distance) C4'-P energy: -14.825 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -6.485 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: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -128.437658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.437658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.614586 (E_RNA) where: Base-Base interactions energy: -61.637 where: short stacking energy: -43.163 Base-Backbone interact. energy: 3.440 local terms energy: -70.417104 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -3.753 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: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -289.813348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.813348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.813348 (E_RNA) where: Base-Base interactions energy: -177.382 where: short stacking energy: -99.286 Base-Backbone interact. energy: -0.076 local terms energy: -112.355015 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -30.178 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: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -287.293555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.293555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.293555 (E_RNA) where: Base-Base interactions energy: -177.755 where: short stacking energy: -90.753 Base-Backbone interact. energy: -0.023 local terms energy: -109.515552 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -30.006 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: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -261.920875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.920875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.920875 (E_RNA) where: Base-Base interactions energy: -165.633 where: short stacking energy: -85.677 Base-Backbone interact. energy: -0.112 local terms energy: -96.176426 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -22.096 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: 4, replica: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -220.471911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.471911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.471911 (E_RNA) where: Base-Base interactions energy: -125.298 where: short stacking energy: -69.419 Base-Backbone interact. energy: -0.022 local terms energy: -95.152115 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -14.925 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -22.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -196.308876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.308876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.308876 (E_RNA) where: Base-Base interactions energy: -115.254 where: short stacking energy: -63.637 Base-Backbone interact. energy: -1.875 local terms energy: -79.180217 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -14.305 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: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -189.882047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.882047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.882047 (E_RNA) where: Base-Base interactions energy: -108.321 where: short stacking energy: -68.736 Base-Backbone interact. energy: -0.149 local terms energy: -81.412981 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -8.958 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: 7, replica: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -172.377515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.377515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.377515 (E_RNA) where: Base-Base interactions energy: -84.426 where: short stacking energy: -40.469 Base-Backbone interact. energy: 0.524 local terms energy: -88.475692 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -9.608 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: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -160.065137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.065137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.065137 (E_RNA) where: Base-Base interactions energy: -80.872 where: short stacking energy: -40.875 Base-Backbone interact. energy: -1.197 local terms energy: -77.995763 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -6.740 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: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -142.563967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.563967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.117928 (E_RNA) where: Base-Base interactions energy: -71.114 where: short stacking energy: -46.735 Base-Backbone interact. energy: 2.421 local terms energy: -74.424410 where: bonds (distance) C4'-P energy: -11.904 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -11.112 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: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -132.997028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.997028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.109242 (E_RNA) where: Base-Base interactions energy: -62.625 where: short stacking energy: -39.247 Base-Backbone interact. energy: -0.007 local terms energy: -70.477064 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -4.963 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: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -297.620678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.620678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.780732 (E_RNA) where: Base-Base interactions energy: -186.717 where: short stacking energy: -106.161 Base-Backbone interact. energy: -0.480 local terms energy: -110.583763 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -29.958 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: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -281.216424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.216424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.384899 (E_RNA) where: Base-Base interactions energy: -177.573 where: short stacking energy: -91.886 Base-Backbone interact. energy: 0.884 local terms energy: -104.696196 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -29.712 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: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -259.727700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.727700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.046623 (E_RNA) where: Base-Base interactions energy: -158.825 where: short stacking energy: -80.911 Base-Backbone interact. energy: -0.130 local terms energy: -101.091825 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -22.452 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: 4, replica: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -218.992449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.992449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.024316 (E_RNA) where: Base-Base interactions energy: -128.868 where: short stacking energy: -78.365 Base-Backbone interact. energy: -0.380 local terms energy: -89.775977 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -15.093 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: 122 Temperature: 1.100000 Total energy: -187.767906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.767906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.767906 (E_RNA) where: Base-Base interactions energy: -93.837 where: short stacking energy: -59.365 Base-Backbone interact. energy: -0.361 local terms energy: -93.569613 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -13.068 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: 6, replica: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -195.118633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.118633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.118633 (E_RNA) where: Base-Base interactions energy: -110.722 where: short stacking energy: -45.643 Base-Backbone interact. energy: -0.203 local terms energy: -84.194534 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -9.748 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: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -179.038151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.038151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.038151 (E_RNA) where: Base-Base interactions energy: -101.647 where: short stacking energy: -58.012 Base-Backbone interact. energy: -0.158 local terms energy: -77.233202 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -14.253 flat angles C4'-P-C4' energy: -18.482 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -13.156 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: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -169.729085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.729085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.729085 (E_RNA) where: Base-Base interactions energy: -96.436 where: short stacking energy: -44.153 Base-Backbone interact. energy: 1.206 local terms energy: -74.498281 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -3.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -134.564348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.564348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.564348 (E_RNA) where: Base-Base interactions energy: -70.975 where: short stacking energy: -48.646 Base-Backbone interact. energy: -0.167 local terms energy: -63.422317 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -3.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -141.530835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.530835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.675118 (E_RNA) where: Base-Base interactions energy: -73.833 where: short stacking energy: -44.914 Base-Backbone interact. energy: -0.115 local terms energy: -67.727156 where: bonds (distance) C4'-P energy: -10.812 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -5.306 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: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -307.396841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.396841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.396841 (E_RNA) where: Base-Base interactions energy: -194.259 where: short stacking energy: -105.405 Base-Backbone interact. energy: -0.140 local terms energy: -112.997436 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -32.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -286.885099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.885099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.906142 (E_RNA) where: Base-Base interactions energy: -177.201 where: short stacking energy: -96.927 Base-Backbone interact. energy: -0.133 local terms energy: -109.572233 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -29.033 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: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -266.979845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.979845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.136141 (E_RNA) where: Base-Base interactions energy: -171.561 where: short stacking energy: -94.293 Base-Backbone interact. energy: 0.844 local terms energy: -96.419017 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -24.323 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: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -193.107992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.107992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.107992 (E_RNA) where: Base-Base interactions energy: -105.589 where: short stacking energy: -56.927 Base-Backbone interact. energy: -0.861 local terms energy: -86.657979 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -10.246 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: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -193.483017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.483017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.521471 (E_RNA) where: Base-Base interactions energy: -115.259 where: short stacking energy: -58.695 Base-Backbone interact. energy: 0.014 local terms energy: -78.276530 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -7.018 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: 123 Temperature: 1.150000 Total energy: -186.007005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.007005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.047618 (E_RNA) where: Base-Base interactions energy: -116.041 where: short stacking energy: -59.775 Base-Backbone interact. energy: -0.202 local terms energy: -69.804825 where: bonds (distance) C4'-P energy: -5.188 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -6.445 tors. eta vs tors. theta energy: -16.619 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: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -171.976906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.976906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.976906 (E_RNA) where: Base-Base interactions energy: -90.552 where: short stacking energy: -57.871 Base-Backbone interact. energy: -0.139 local terms energy: -81.286371 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -11.374 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -11.666 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: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -165.647689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.647689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.648279 (E_RNA) where: Base-Base interactions energy: -85.861 where: short stacking energy: -48.070 Base-Backbone interact. energy: 1.610 local terms energy: -81.397456 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -13.484 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: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -147.008221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.008221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.023108 (E_RNA) where: Base-Base interactions energy: -82.004 where: short stacking energy: -51.505 Base-Backbone interact. energy: -0.159 local terms energy: -64.860040 where: bonds (distance) C4'-P energy: -13.905 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -13.703 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -6.268 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: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -134.861565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.861565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.861565 (E_RNA) where: Base-Base interactions energy: -66.627 where: short stacking energy: -37.445 Base-Backbone interact. energy: -0.259 local terms energy: -67.975453 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -12.892 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -5.206 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: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -292.501415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.501415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.594969 (E_RNA) where: Base-Base interactions energy: -182.007 where: short stacking energy: -97.771 Base-Backbone interact. energy: -0.025 local terms energy: -110.563260 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -28.145 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: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -291.295243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.295243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.332656 (E_RNA) where: Base-Base interactions energy: -184.618 where: short stacking energy: -101.324 Base-Backbone interact. energy: -0.089 local terms energy: -106.624968 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -32.940 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: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -273.684450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.684450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.684450 (E_RNA) where: Base-Base interactions energy: -167.449 where: short stacking energy: -96.505 Base-Backbone interact. energy: -0.011 local terms energy: -106.224040 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -28.429 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: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -195.255934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.255934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.255934 (E_RNA) where: Base-Base interactions energy: -110.457 where: short stacking energy: -63.522 Base-Backbone interact. energy: 2.618 local terms energy: -87.416778 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -17.590 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: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -216.894717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.894717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.912325 (E_RNA) where: Base-Base interactions energy: -139.188 where: short stacking energy: -74.166 Base-Backbone interact. energy: -0.004 local terms energy: -77.720281 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -10.176 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: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -173.677230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.677230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.718048 (E_RNA) where: Base-Base interactions energy: -88.039 where: short stacking energy: -54.448 Base-Backbone interact. energy: -0.170 local terms energy: -85.509534 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -12.074 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: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -148.954810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.954810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.037353 (E_RNA) where: Base-Base interactions energy: -80.163 where: short stacking energy: -40.603 Base-Backbone interact. energy: 0.684 local terms energy: -69.558280 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -11.697 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -5.330 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: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -146.278987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.278987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.278987 (E_RNA) where: Base-Base interactions energy: -78.768 where: short stacking energy: -49.888 Base-Backbone interact. energy: -0.366 local terms energy: -67.144852 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -7.521 tors. eta vs tors. theta energy: -7.411 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: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -139.787970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.787970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.792824 (E_RNA) where: Base-Base interactions energy: -78.742 where: short stacking energy: -41.262 Base-Backbone interact. energy: -0.180 local terms energy: -60.871275 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -7.513 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: -8.791 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: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -137.405059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.405059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.543326 (E_RNA) where: Base-Base interactions energy: -72.413 where: short stacking energy: -43.494 Base-Backbone interact. energy: 0.385 local terms energy: -65.515713 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -6.056 tors. eta vs tors. theta energy: -4.858 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: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -308.246175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.246175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.263665 (E_RNA) where: Base-Base interactions energy: -191.127 where: short stacking energy: -109.402 Base-Backbone interact. energy: -0.106 local terms energy: -117.031136 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -31.949 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: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -272.681489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.681489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.863816 (E_RNA) where: Base-Base interactions energy: -175.116 where: short stacking energy: -93.162 Base-Backbone interact. energy: -0.040 local terms energy: -97.708107 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -26.849 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: 3, replica: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -268.994826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.994826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.057200 (E_RNA) where: Base-Base interactions energy: -170.284 where: short stacking energy: -93.252 Base-Backbone interact. energy: -0.014 local terms energy: -98.758855 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -7.915 tors. eta vs tors. theta energy: -28.417 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: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -211.113985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.113985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.113985 (E_RNA) where: Base-Base interactions energy: -129.530 where: short stacking energy: -77.344 Base-Backbone interact. energy: -0.316 local terms energy: -81.267542 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -7.422 tors. eta vs tors. theta energy: -15.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -203.011462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.011462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.011462 (E_RNA) where: Base-Base interactions energy: -116.849 where: short stacking energy: -66.706 Base-Backbone interact. energy: -0.077 local terms energy: -86.084927 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -17.681 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: 6, replica: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -167.155005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.155005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.266702 (E_RNA) where: Base-Base interactions energy: -97.267 where: short stacking energy: -64.284 Base-Backbone interact. energy: -0.446 local terms energy: -69.553675 where: bonds (distance) C4'-P energy: -10.746 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -6.624 tors. eta vs tors. theta energy: -13.180 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: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -167.047534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.047534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.154623 (E_RNA) where: Base-Base interactions energy: -81.345 where: short stacking energy: -46.575 Base-Backbone interact. energy: -0.341 local terms energy: -85.468283 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -9.342 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: 125 Temperature: 1.250000 Total energy: -183.202316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.202316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.202316 (E_RNA) where: Base-Base interactions energy: -87.765 where: short stacking energy: -54.662 Base-Backbone interact. energy: -0.005 local terms energy: -95.431801 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -14.838 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: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -154.159871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.159871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.202982 (E_RNA) where: Base-Base interactions energy: -85.167 where: short stacking energy: -57.090 Base-Backbone interact. energy: -0.140 local terms energy: -68.895953 where: bonds (distance) C4'-P energy: -12.509 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -6.770 tors. eta vs tors. theta energy: -13.263 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: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -129.018427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.018427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.032755 (E_RNA) where: Base-Base interactions energy: -62.667 where: short stacking energy: -32.810 Base-Backbone interact. energy: -0.276 local terms energy: -66.089229 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -3.379 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: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -317.872267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.872267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.902097 (E_RNA) where: Base-Base interactions energy: -203.643 where: short stacking energy: -108.692 Base-Backbone interact. energy: -0.140 local terms energy: -114.118835 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -32.997 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: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -279.640450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.640450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.640450 (E_RNA) where: Base-Base interactions energy: -177.645 where: short stacking energy: -96.354 Base-Backbone interact. energy: -0.350 local terms energy: -101.646028 where: bonds (distance) C4'-P energy: -13.310 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -30.620 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: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -270.243337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.243337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.243337 (E_RNA) where: Base-Base interactions energy: -167.907 where: short stacking energy: -94.987 Base-Backbone interact. energy: -0.013 local terms energy: -102.323151 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -25.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -221.355777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.355777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.355777 (E_RNA) where: Base-Base interactions energy: -130.946 where: short stacking energy: -79.326 Base-Backbone interact. energy: -0.060 local terms energy: -90.348971 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -16.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -187.966840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.966840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.966840 (E_RNA) where: Base-Base interactions energy: -104.275 where: short stacking energy: -55.594 Base-Backbone interact. energy: 0.015 local terms energy: -83.706770 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -10.536 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: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -155.536878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.536878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.936233 (E_RNA) where: Base-Base interactions energy: -84.200 where: short stacking energy: -56.989 Base-Backbone interact. energy: -0.058 local terms energy: -71.678110 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -15.387 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -10.004 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: 7, replica: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -164.634674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.634674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.672506 (E_RNA) where: Base-Base interactions energy: -80.841 where: short stacking energy: -55.734 Base-Backbone interact. energy: -0.027 local terms energy: -83.804891 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -9.096 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: 126 Temperature: 1.250000 Total energy: -176.000651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.000651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.000651 (E_RNA) where: Base-Base interactions energy: -91.244 where: short stacking energy: -53.185 Base-Backbone interact. energy: -2.241 local terms energy: -82.515880 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -10.288 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: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -146.563040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.563040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.623568 (E_RNA) where: Base-Base interactions energy: -75.689 where: short stacking energy: -43.865 Base-Backbone interact. energy: -0.334 local terms energy: -70.601292 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -6.826 tors. eta vs tors. theta energy: -9.403 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: 126 Temperature: 1.350000 Total energy: -142.589077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.589077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.269580 (E_RNA) where: Base-Base interactions energy: -81.084 where: short stacking energy: -50.655 Base-Backbone interact. energy: -0.152 local terms energy: -62.033570 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -2.328 tors. eta vs tors. theta energy: -11.490 Dist. restrs. and SS energy: 0.681 (S_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: 127 Temperature: 0.900000 Total energy: -294.084397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.084397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.084397 (E_RNA) where: Base-Base interactions energy: -183.863 where: short stacking energy: -108.752 Base-Backbone interact. energy: 0.275 local terms energy: -110.496147 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -32.031 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: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -257.306264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.306264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.306264 (E_RNA) where: Base-Base interactions energy: -165.787 where: short stacking energy: -83.989 Base-Backbone interact. energy: -0.266 local terms energy: -91.253395 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -10.736 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -20.565 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: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -275.868231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.868231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.868231 (E_RNA) where: Base-Base interactions energy: -173.798 where: short stacking energy: -94.440 Base-Backbone interact. energy: -0.487 local terms energy: -101.583142 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -26.561 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: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -229.980156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.980156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.980156 (E_RNA) where: Base-Base interactions energy: -134.752 where: short stacking energy: -93.253 Base-Backbone interact. energy: -0.115 local terms energy: -95.114035 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -21.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -211.183983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.183983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.294826 (E_RNA) where: Base-Base interactions energy: -126.317 where: short stacking energy: -59.933 Base-Backbone interact. energy: -0.209 local terms energy: -84.768855 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -15.526 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: 6, replica: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -162.781105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.781105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.805778 (E_RNA) where: Base-Base interactions energy: -87.832 where: short stacking energy: -45.214 Base-Backbone interact. energy: -0.168 local terms energy: -74.806447 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -6.459 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: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -158.604428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.604428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.647871 (E_RNA) where: Base-Base interactions energy: -78.357 where: short stacking energy: -50.056 Base-Backbone interact. energy: -0.148 local terms energy: -80.142870 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -5.930 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: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -140.781347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.781347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.786338 (E_RNA) where: Base-Base interactions energy: -72.057 where: short stacking energy: -41.818 Base-Backbone interact. energy: -0.177 local terms energy: -68.552008 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -5.347 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: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -141.707710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.707710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.724300 (E_RNA) where: Base-Base interactions energy: -67.906 where: short stacking energy: -39.247 Base-Backbone interact. energy: -0.097 local terms energy: -73.721737 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -13.749 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -6.167 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: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -130.235733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.235733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.235733 (E_RNA) where: Base-Base interactions energy: -67.850 where: short stacking energy: -36.564 Base-Backbone interact. energy: -0.346 local terms energy: -62.040506 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -4.335 tors. eta vs tors. theta energy: -0.952 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: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -296.175912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.175912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.177731 (E_RNA) where: Base-Base interactions energy: -186.432 where: short stacking energy: -105.357 Base-Backbone interact. energy: 0.671 local terms energy: -110.417078 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -31.821 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: 2, replica: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -270.897255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.897255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.943713 (E_RNA) where: Base-Base interactions energy: -169.778 where: short stacking energy: -94.850 Base-Backbone interact. energy: -0.054 local terms energy: -101.111730 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -22.688 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: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -264.218358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.218358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.263956 (E_RNA) where: Base-Base interactions energy: -163.197 where: short stacking energy: -86.597 Base-Backbone interact. energy: -0.232 local terms energy: -100.834426 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -21.102 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: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -221.975899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.975899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.998719 (E_RNA) where: Base-Base interactions energy: -140.810 where: short stacking energy: -57.852 Base-Backbone interact. energy: -0.379 local terms energy: -80.809362 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -13.420 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -9.181 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: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -212.741900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.741900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.741900 (E_RNA) where: Base-Base interactions energy: -122.150 where: short stacking energy: -59.167 Base-Backbone interact. energy: 1.358 local terms energy: -91.950535 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -14.545 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: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -165.782711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.782711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.782711 (E_RNA) where: Base-Base interactions energy: -91.478 where: short stacking energy: -57.730 Base-Backbone interact. energy: -0.206 local terms energy: -74.098373 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -10.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -152.690837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.690837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.690837 (E_RNA) where: Base-Base interactions energy: -82.050 where: short stacking energy: -59.721 Base-Backbone interact. energy: -0.412 local terms energy: -70.228837 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -7.580 tors. eta vs tors. theta energy: -9.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -155.680909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.680909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.729946 (E_RNA) where: Base-Base interactions energy: -86.382 where: short stacking energy: -61.497 Base-Backbone interact. energy: -0.045 local terms energy: -69.303358 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -5.808 tors. eta vs tors. theta energy: -10.518 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: 128 Temperature: 1.300000 Total energy: -139.241156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.241156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.289990 (E_RNA) where: Base-Base interactions energy: -67.010 where: short stacking energy: -39.284 Base-Backbone interact. energy: -0.136 local terms energy: -72.143231 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -15.547 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -0.004 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: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -130.757146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.757146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.178660 (E_RNA) where: Base-Base interactions energy: -64.917 where: short stacking energy: -39.546 Base-Backbone interact. energy: -0.020 local terms energy: -66.242229 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -13.217 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -3.466 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: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -303.047031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.047031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.047031 (E_RNA) where: Base-Base interactions energy: -189.864 where: short stacking energy: -95.047 Base-Backbone interact. energy: 0.344 local terms energy: -113.527487 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -32.253 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: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -282.494362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.494362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.600714 (E_RNA) where: Base-Base interactions energy: -169.845 where: short stacking energy: -101.757 Base-Backbone interact. energy: -0.008 local terms energy: -112.748198 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -29.740 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: 129 Temperature: 1.000000 Total energy: -270.925983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.925983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.171599 (E_RNA) where: Base-Base interactions energy: -172.018 where: short stacking energy: -96.522 Base-Backbone interact. energy: -0.037 local terms energy: -99.116819 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -26.897 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: 4, replica: 8 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -203.216477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.216477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.331984 (E_RNA) where: Base-Base interactions energy: -119.228 where: short stacking energy: -51.790 Base-Backbone interact. energy: -0.120 local terms energy: -83.983959 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -9.501 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: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -219.021384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.021384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.021384 (E_RNA) where: Base-Base interactions energy: -131.840 where: short stacking energy: -72.939 Base-Backbone interact. energy: -0.227 local terms energy: -86.955048 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -14.616 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: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -169.332335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.332335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.375280 (E_RNA) where: Base-Base interactions energy: -90.799 where: short stacking energy: -58.346 Base-Backbone interact. energy: -0.132 local terms energy: -78.443957 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -10.636 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: 129 Temperature: 1.200000 Total energy: -161.648907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.648907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.785326 (E_RNA) where: Base-Base interactions energy: -92.107 where: short stacking energy: -44.284 Base-Backbone interact. energy: 2.489 local terms energy: -72.167470 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -7.499 tors. eta vs tors. theta energy: -5.988 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: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -157.198191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.198191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.287094 (E_RNA) where: Base-Base interactions energy: -75.847 where: short stacking energy: -43.599 Base-Backbone interact. energy: -0.251 local terms energy: -81.189037 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -9.276 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: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -135.258549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.258549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.367172 (E_RNA) where: Base-Base interactions energy: -71.691 where: short stacking energy: -41.788 Base-Backbone interact. energy: 1.913 local terms energy: -65.589159 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -14.340 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -5.864 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: 129 Temperature: 1.350000 Total energy: -135.788322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.788322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.854007 (E_RNA) where: Base-Base interactions energy: -74.812 where: short stacking energy: -43.892 Base-Backbone interact. energy: -0.359 local terms energy: -60.682426 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -6.000 tors. eta vs tors. theta energy: -5.861 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: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -312.994617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.994617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.095880 (E_RNA) where: Base-Base interactions energy: -193.639 where: short stacking energy: -111.535 Base-Backbone interact. energy: -0.288 local terms energy: -119.168770 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -34.955 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: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -276.659675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.659675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.676880 (E_RNA) where: Base-Base interactions energy: -168.009 where: short stacking energy: -93.418 Base-Backbone interact. energy: -0.021 local terms energy: -108.646803 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -27.043 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: 130 Temperature: 1.000000 Total energy: -268.974355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.974355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.974355 (E_RNA) where: Base-Base interactions energy: -173.132 where: short stacking energy: -97.124 Base-Backbone interact. energy: -1.069 local terms energy: -94.773313 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -24.502 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: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -208.376011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.376011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.376011 (E_RNA) where: Base-Base interactions energy: -118.302 where: short stacking energy: -73.812 Base-Backbone interact. energy: -0.427 local terms energy: -89.647006 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -8.877 tors. eta vs tors. theta energy: -22.954 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: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -211.815621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.815621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.870588 (E_RNA) where: Base-Base interactions energy: -134.841 where: short stacking energy: -65.055 Base-Backbone interact. energy: -0.395 local terms energy: -76.634562 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -9.894 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: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -167.925304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.925304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.939156 (E_RNA) where: Base-Base interactions energy: -90.287 where: short stacking energy: -54.257 Base-Backbone interact. energy: -0.098 local terms energy: -77.553613 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -7.987 tors. eta vs tors. theta energy: -9.110 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: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -172.423146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.423146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.850065 (E_RNA) where: Base-Base interactions energy: -107.078 where: short stacking energy: -65.683 Base-Backbone interact. energy: -0.139 local terms energy: -65.633502 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -10.152 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -11.605 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: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -147.791499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.791499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.791499 (E_RNA) where: Base-Base interactions energy: -86.591 where: short stacking energy: -51.641 Base-Backbone interact. energy: 0.538 local terms energy: -61.737917 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -5.063 tors. eta vs tors. theta energy: -5.841 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: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -126.470572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.470572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.476209 (E_RNA) where: Base-Base interactions energy: -60.374 where: short stacking energy: -29.977 Base-Backbone interact. energy: -0.088 local terms energy: -66.014433 where: bonds (distance) C4'-P energy: -11.322 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -1.728 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: 130 Temperature: 1.350000 Total energy: -138.992515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.992515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.178403 (E_RNA) where: Base-Base interactions energy: -68.091 where: short stacking energy: -39.440 Base-Backbone interact. energy: -0.183 local terms energy: -70.904167 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -11.463 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -5.166 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: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -293.337253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.337253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.358370 (E_RNA) where: Base-Base interactions energy: -182.779 where: short stacking energy: -105.885 Base-Backbone interact. energy: -0.002 local terms energy: -110.577830 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -33.277 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: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -284.553157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.553157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.553157 (E_RNA) where: Base-Base interactions energy: -181.306 where: short stacking energy: -105.124 Base-Backbone interact. energy: 0.107 local terms energy: -103.353776 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -26.602 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: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -249.815763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.815763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.815763 (E_RNA) where: Base-Base interactions energy: -145.300 where: short stacking energy: -77.286 Base-Backbone interact. energy: -0.086 local terms energy: -104.430044 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -27.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -236.277396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.277396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.277396 (E_RNA) where: Base-Base interactions energy: -144.384 where: short stacking energy: -70.958 Base-Backbone interact. energy: -0.058 local terms energy: -91.835418 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -18.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -193.687595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.687595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.789444 (E_RNA) where: Base-Base interactions energy: -104.342 where: short stacking energy: -77.365 Base-Backbone interact. energy: -0.116 local terms energy: -89.331527 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -16.483 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: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -167.866809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.866809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.885794 (E_RNA) where: Base-Base interactions energy: -89.411 where: short stacking energy: -52.308 Base-Backbone interact. energy: -0.103 local terms energy: -78.371369 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -9.460 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: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -171.364201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.364201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.364201 (E_RNA) where: Base-Base interactions energy: -99.857 where: short stacking energy: -62.854 Base-Backbone interact. energy: -0.212 local terms energy: -71.295213 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -11.289 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -10.505 Dist. restrs. and SS energy: 0.000 (S_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: 131 Temperature: 1.250000 Total energy: -144.776603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.776603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.776603 (E_RNA) where: Base-Base interactions energy: -72.363 where: short stacking energy: -45.852 Base-Backbone interact. energy: 0.174 local terms energy: -72.587013 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -1.054 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: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -127.591152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.591152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.594126 (E_RNA) where: Base-Base interactions energy: -58.424 where: short stacking energy: -25.182 Base-Backbone interact. energy: 0.864 local terms energy: -70.033449 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: -2.032 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: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -142.916801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.916801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.187839 (E_RNA) where: Base-Base interactions energy: -72.122 where: short stacking energy: -35.308 Base-Backbone interact. energy: -0.169 local terms energy: -70.896096 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -2.834 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: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -284.738623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.738623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.750053 (E_RNA) where: Base-Base interactions energy: -171.268 where: short stacking energy: -97.992 Base-Backbone interact. energy: -0.090 local terms energy: -113.392369 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -27.260 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: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -290.280087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.280087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.315130 (E_RNA) where: Base-Base interactions energy: -181.081 where: short stacking energy: -104.067 Base-Backbone interact. energy: -0.324 local terms energy: -108.910657 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -28.778 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: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -275.738606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.738606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.738606 (E_RNA) where: Base-Base interactions energy: -168.283 where: short stacking energy: -92.705 Base-Backbone interact. energy: -0.391 local terms energy: -107.064710 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -15.099 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -28.463 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: 4, replica: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -228.844003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.844003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.844003 (E_RNA) where: Base-Base interactions energy: -138.028 where: short stacking energy: -60.865 Base-Backbone interact. energy: -0.607 local terms energy: -90.208817 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -14.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -191.375191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.375191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.375191 (E_RNA) where: Base-Base interactions energy: -106.549 where: short stacking energy: -71.257 Base-Backbone interact. energy: -0.180 local terms energy: -84.645955 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -15.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -191.175618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.175618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.182052 (E_RNA) where: Base-Base interactions energy: -115.297 where: short stacking energy: -57.768 Base-Backbone interact. energy: -0.358 local terms energy: -75.526940 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -7.167 tors. eta vs tors. theta energy: -10.210 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: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -168.368508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.368508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.368508 (E_RNA) where: Base-Base interactions energy: -92.477 where: short stacking energy: -58.381 Base-Backbone interact. energy: -0.189 local terms energy: -75.703005 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -8.299 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: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -133.602618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.602618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.662306 (E_RNA) where: Base-Base interactions energy: -72.805 where: short stacking energy: -39.563 Base-Backbone interact. energy: -0.275 local terms energy: -60.582407 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -15.600 flat angles P-C4'-P energy: -8.472 tors. eta vs tors. theta energy: 0.260 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: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -149.848881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.848881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.230739 (E_RNA) where: Base-Base interactions energy: -77.518 where: short stacking energy: -52.328 Base-Backbone interact. energy: -0.307 local terms energy: -72.405604 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -9.925 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: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -159.390690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.390690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.390690 (E_RNA) where: Base-Base interactions energy: -92.721 where: short stacking energy: -57.043 Base-Backbone interact. energy: -0.361 local terms energy: -66.308470 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -15.043 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -10.098 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: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -295.902977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.902977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.902977 (E_RNA) where: Base-Base interactions energy: -186.765 where: short stacking energy: -102.825 Base-Backbone interact. energy: -0.302 local terms energy: -108.836365 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -29.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -286.053732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.053732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.076794 (E_RNA) where: Base-Base interactions energy: -175.367 where: short stacking energy: -87.758 Base-Backbone interact. energy: -0.108 local terms energy: -110.601217 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -28.047 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: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -272.176871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.176871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.190113 (E_RNA) where: Base-Base interactions energy: -166.656 where: short stacking energy: -94.889 Base-Backbone interact. energy: -0.004 local terms energy: -105.529771 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -26.434 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: 133 Temperature: 1.050000 Total energy: -240.540091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.540091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.613217 (E_RNA) where: Base-Base interactions energy: -145.692 where: short stacking energy: -69.665 Base-Backbone interact. energy: -0.166 local terms energy: -94.755622 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -18.898 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: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -199.551157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.551157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.574803 (E_RNA) where: Base-Base interactions energy: -105.496 where: short stacking energy: -60.782 Base-Backbone interact. energy: -0.017 local terms energy: -94.061847 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -20.863 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -16.967 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: 133 Temperature: 1.150000 Total energy: -191.188404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.188404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.196071 (E_RNA) where: Base-Base interactions energy: -110.442 where: short stacking energy: -67.405 Base-Backbone interact. energy: -0.010 local terms energy: -80.743819 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -14.570 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: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -161.507454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.507454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.516590 (E_RNA) where: Base-Base interactions energy: -90.168 where: short stacking energy: -51.978 Base-Backbone interact. energy: -0.214 local terms energy: -71.135358 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -6.406 tors. eta vs tors. theta energy: -9.537 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: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -163.756831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.756831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.922845 (E_RNA) where: Base-Base interactions energy: -78.663 where: short stacking energy: -51.459 Base-Backbone interact. energy: -0.324 local terms energy: -84.935748 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -12.789 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: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -131.754257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.754257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.007308 (E_RNA) where: Base-Base interactions energy: -60.695 where: short stacking energy: -37.301 Base-Backbone interact. energy: -0.464 local terms energy: -70.848684 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -17.151 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -6.144 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: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -144.857633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.857633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.857633 (E_RNA) where: Base-Base interactions energy: -78.135 where: short stacking energy: -49.465 Base-Backbone interact. energy: -0.176 local terms energy: -66.547026 where: bonds (distance) C4'-P energy: -11.342 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -15.233 flat angles P-C4'-P energy: -8.448 tors. eta vs tors. theta energy: -12.109 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -291.258726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.258726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.259857 (E_RNA) where: Base-Base interactions energy: -184.964 where: short stacking energy: -104.689 Base-Backbone interact. energy: -0.001 local terms energy: -106.295332 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -28.395 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: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -278.228249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.228249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.321460 (E_RNA) where: Base-Base interactions energy: -173.600 where: short stacking energy: -94.102 Base-Backbone interact. energy: -0.054 local terms energy: -104.667180 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -23.167 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: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -240.984593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.984593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.165698 (E_RNA) where: Base-Base interactions energy: -145.854 where: short stacking energy: -74.654 Base-Backbone interact. energy: 0.693 local terms energy: -96.004568 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -17.943 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: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -276.359270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.359270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.428433 (E_RNA) where: Base-Base interactions energy: -164.203 where: short stacking energy: -87.100 Base-Backbone interact. energy: -0.074 local terms energy: -112.151936 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -29.885 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: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -193.837480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.837480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.939357 (E_RNA) where: Base-Base interactions energy: -115.869 where: short stacking energy: -71.033 Base-Backbone interact. energy: 0.407 local terms energy: -78.477972 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -14.061 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -15.705 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: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -196.063386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.063386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.094328 (E_RNA) where: Base-Base interactions energy: -117.636 where: short stacking energy: -57.249 Base-Backbone interact. energy: -0.444 local terms energy: -78.014365 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -7.791 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: 7, replica: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -152.428790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.428790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.428790 (E_RNA) where: Base-Base interactions energy: -80.388 where: short stacking energy: -44.408 Base-Backbone interact. energy: 0.411 local terms energy: -72.451816 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -8.074 tors. eta vs tors. theta energy: -5.517 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: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -159.232119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.232119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.289004 (E_RNA) where: Base-Base interactions energy: -74.935 where: short stacking energy: -51.475 Base-Backbone interact. energy: -0.237 local terms energy: -84.116352 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -18.760 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -14.201 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: 134 Temperature: 1.300000 Total energy: -142.761577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.761577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.761577 (E_RNA) where: Base-Base interactions energy: -66.259 where: short stacking energy: -37.085 Base-Backbone interact. energy: -0.077 local terms energy: -76.425401 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: 1.547 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -147.794654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.794654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.811833 (E_RNA) where: Base-Base interactions energy: -76.424 where: short stacking energy: -41.323 Base-Backbone interact. energy: -0.267 local terms energy: -71.120449 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -10.728 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -8.231 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: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -304.256730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.256730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.256730 (E_RNA) where: Base-Base interactions energy: -192.601 where: short stacking energy: -112.475 Base-Backbone interact. energy: -0.021 local terms energy: -111.633813 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -29.418 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: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -283.432203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.432203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.891463 (E_RNA) where: Base-Base interactions energy: -186.273 where: short stacking energy: -96.143 Base-Backbone interact. energy: -0.091 local terms energy: -97.528169 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -28.211 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: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -262.668905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.668905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.682812 (E_RNA) where: Base-Base interactions energy: -166.318 where: short stacking energy: -95.224 Base-Backbone interact. energy: 0.338 local terms energy: -96.702380 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -28.316 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: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -270.977619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.977619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.977619 (E_RNA) where: Base-Base interactions energy: -180.033 where: short stacking energy: -99.370 Base-Backbone interact. energy: -0.038 local terms energy: -90.906097 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -7.346 tors. eta vs tors. theta energy: -28.323 Dist. restrs. and SS energy: 0.000 (S_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: 135 Temperature: 1.100000 Total energy: -171.454929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.454929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.454929 (E_RNA) where: Base-Base interactions energy: -83.103 where: short stacking energy: -53.444 Base-Backbone interact. energy: 0.077 local terms energy: -88.429352 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -14.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -174.068600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.068600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.068600 (E_RNA) where: Base-Base interactions energy: -87.774 where: short stacking energy: -56.090 Base-Backbone interact. energy: -0.954 local terms energy: -85.340724 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -13.898 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: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -165.097940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.097940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.117302 (E_RNA) where: Base-Base interactions energy: -86.429 where: short stacking energy: -45.581 Base-Backbone interact. energy: 0.027 local terms energy: -78.715733 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -11.744 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: 135 Temperature: 1.250000 Total energy: -155.587512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.587512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.595133 (E_RNA) where: Base-Base interactions energy: -85.315 where: short stacking energy: -46.103 Base-Backbone interact. energy: -0.519 local terms energy: -69.761216 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -5.570 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: 135 Temperature: 1.300000 Total energy: -135.187784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.187784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.233058 (E_RNA) where: Base-Base interactions energy: -69.522 where: short stacking energy: -40.790 Base-Backbone interact. energy: 0.920 local terms energy: -66.630928 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -4.536 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: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -137.074915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.074915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.074915 (E_RNA) where: Base-Base interactions energy: -70.074 where: short stacking energy: -43.734 Base-Backbone interact. energy: 1.117 local terms energy: -68.118054 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -7.179 tors. eta vs tors. theta energy: -7.416 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: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -296.429080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.429080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.429080 (E_RNA) where: Base-Base interactions energy: -188.581 where: short stacking energy: -109.329 Base-Backbone interact. energy: -0.247 local terms energy: -107.601743 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -32.026 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: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -283.806811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.806811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.810869 (E_RNA) where: Base-Base interactions energy: -176.734 where: short stacking energy: -96.615 Base-Backbone interact. energy: -0.045 local terms energy: -107.032198 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -29.392 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: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -275.419525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.419525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.656670 (E_RNA) where: Base-Base interactions energy: -171.087 where: short stacking energy: -97.063 Base-Backbone interact. energy: 1.334 local terms energy: -105.904293 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -25.739 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: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -270.182673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.182673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.182673 (E_RNA) where: Base-Base interactions energy: -160.122 where: short stacking energy: -87.456 Base-Backbone interact. energy: -0.353 local terms energy: -109.708287 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -24.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -164.056895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.056895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.056895 (E_RNA) where: Base-Base interactions energy: -81.936 where: short stacking energy: -54.432 Base-Backbone interact. energy: -0.095 local terms energy: -82.025746 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -12.561 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: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -175.811208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.811208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.848905 (E_RNA) where: Base-Base interactions energy: -97.252 where: short stacking energy: -53.362 Base-Backbone interact. energy: -0.421 local terms energy: -78.175772 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -7.966 tors. eta vs tors. theta energy: -7.298 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: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -170.553321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.553321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.553321 (E_RNA) where: Base-Base interactions energy: -92.753 where: short stacking energy: -53.073 Base-Backbone interact. energy: -0.142 local terms energy: -77.658262 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -14.395 flat angles P-C4'-P energy: -5.351 tors. eta vs tors. theta energy: -13.787 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: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -147.815329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.815329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.861524 (E_RNA) where: Base-Base interactions energy: -79.751 where: short stacking energy: -43.095 Base-Backbone interact. energy: -0.085 local terms energy: -68.025195 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -3.261 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: -140.733409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.733409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.762796 (E_RNA) where: Base-Base interactions energy: -71.012 where: short stacking energy: -40.844 Base-Backbone interact. energy: -1.328 local terms energy: -68.422342 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -8.425 tors. eta vs tors. theta energy: -8.677 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: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -119.159397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.159397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.362787 (E_RNA) where: Base-Base interactions energy: -54.474 where: short stacking energy: -24.609 Base-Backbone interact. energy: 0.255 local terms energy: -65.144700 where: bonds (distance) C4'-P energy: -13.877 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -3.698 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: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -300.999716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.999716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.999716 (E_RNA) where: Base-Base interactions energy: -190.409 where: short stacking energy: -104.982 Base-Backbone interact. energy: -0.035 local terms energy: -110.555408 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -29.909 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: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -284.772277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.772277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.772277 (E_RNA) where: Base-Base interactions energy: -176.980 where: short stacking energy: -95.342 Base-Backbone interact. energy: -0.115 local terms energy: -107.677046 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -27.178 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: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -263.089567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.089567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.093361 (E_RNA) where: Base-Base interactions energy: -169.428 where: short stacking energy: -95.665 Base-Backbone interact. energy: -0.191 local terms energy: -93.475022 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -22.416 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: 137 Temperature: 1.050000 Total energy: -279.593904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.593904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.593904 (E_RNA) where: Base-Base interactions energy: -180.971 where: short stacking energy: -95.097 Base-Backbone interact. energy: -0.005 local terms energy: -98.617994 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -15.189 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -28.431 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: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -165.916974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.916974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.030790 (E_RNA) where: Base-Base interactions energy: -98.801 where: short stacking energy: -50.046 Base-Backbone interact. energy: 1.576 local terms energy: -68.805820 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -3.549 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: 6, replica: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -166.408171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.408171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.504626 (E_RNA) where: Base-Base interactions energy: -93.842 where: short stacking energy: -46.892 Base-Backbone interact. energy: -0.462 local terms energy: -72.200090 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -5.426 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: 137 Temperature: 1.200000 Total energy: -149.473139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.473139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.504301 (E_RNA) where: Base-Base interactions energy: -69.867 where: short stacking energy: -43.737 Base-Backbone interact. energy: -0.340 local terms energy: -79.296593 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -12.407 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -10.751 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: 137 Temperature: 1.250000 Total energy: -147.374040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.374040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.491269 (E_RNA) where: Base-Base interactions energy: -75.544 where: short stacking energy: -35.511 Base-Backbone interact. energy: -0.072 local terms energy: -71.874599 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: 1.057 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: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -149.331310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.331310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.431718 (E_RNA) where: Base-Base interactions energy: -72.302 where: short stacking energy: -48.837 Base-Backbone interact. energy: -0.326 local terms energy: -76.804111 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -19.580 flat angles P-C4'-P energy: -4.466 tors. eta vs tors. theta energy: -9.856 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: 10, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -109.263266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.263266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.323229 (E_RNA) where: Base-Base interactions energy: -40.465 where: short stacking energy: -21.174 Base-Backbone interact. energy: -0.518 local terms energy: -70.339629 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -1.652 Dist. restrs. and SS energy: 2.060 (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: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -288.601869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.601869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.601869 (E_RNA) where: Base-Base interactions energy: -179.240 where: short stacking energy: -101.711 Base-Backbone interact. energy: -0.067 local terms energy: -109.295137 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -27.903 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: 5 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -290.883309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.883309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.883309 (E_RNA) where: Base-Base interactions energy: -180.617 where: short stacking energy: -106.607 Base-Backbone interact. energy: -0.007 local terms energy: -110.259404 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -32.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -272.658623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.658623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.678243 (E_RNA) where: Base-Base interactions energy: -168.972 where: short stacking energy: -92.652 Base-Backbone interact. energy: -0.026 local terms energy: -103.680589 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -27.072 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: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -255.398081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.398081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.398081 (E_RNA) where: Base-Base interactions energy: -155.949 where: short stacking energy: -82.558 Base-Backbone interact. energy: -0.091 local terms energy: -99.358422 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -22.647 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: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -183.696390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.696390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.696390 (E_RNA) where: Base-Base interactions energy: -89.883 where: short stacking energy: -60.881 Base-Backbone interact. energy: -0.208 local terms energy: -93.604795 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -16.273 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: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -170.348781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.348781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.375361 (E_RNA) where: Base-Base interactions energy: -93.742 where: short stacking energy: -47.176 Base-Backbone interact. energy: -0.253 local terms energy: -76.380594 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -6.687 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: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -147.408538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.408538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.408538 (E_RNA) where: Base-Base interactions energy: -77.346 where: short stacking energy: -44.805 Base-Backbone interact. energy: -0.227 local terms energy: -69.835507 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -16.147 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -3.729 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: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -156.893360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.893360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.959680 (E_RNA) where: Base-Base interactions energy: -82.089 where: short stacking energy: -51.257 Base-Backbone interact. energy: -0.190 local terms energy: -74.681390 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -11.300 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: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -138.602934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.602934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.614783 (E_RNA) where: Base-Base interactions energy: -73.022 where: short stacking energy: -46.463 Base-Backbone interact. energy: 0.102 local terms energy: -65.695001 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -14.271 flat angles P-C4'-P energy: -5.710 tors. eta vs tors. theta energy: -7.614 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: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -130.302145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.302145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.302145 (E_RNA) where: Base-Base interactions energy: -63.747 where: short stacking energy: -32.040 Base-Backbone interact. energy: 0.782 local terms energy: -67.337453 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: -2.113 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: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -294.971547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.971547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.971547 (E_RNA) where: Base-Base interactions energy: -181.030 where: short stacking energy: -97.978 Base-Backbone interact. energy: 0.143 local terms energy: -114.084773 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -31.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -302.178379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.178379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.178379 (E_RNA) where: Base-Base interactions energy: -193.738 where: short stacking energy: -110.235 Base-Backbone interact. energy: -0.050 local terms energy: -108.390693 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -33.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -281.438208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.438208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.486106 (E_RNA) where: Base-Base interactions energy: -177.027 where: short stacking energy: -102.532 Base-Backbone interact. energy: -0.009 local terms energy: -104.450610 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -31.996 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: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -272.617833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.617833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.631278 (E_RNA) where: Base-Base interactions energy: -166.131 where: short stacking energy: -92.618 Base-Backbone interact. energy: -0.270 local terms energy: -106.229916 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -30.710 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: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -184.302826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.302826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.316975 (E_RNA) where: Base-Base interactions energy: -99.034 where: short stacking energy: -56.573 Base-Backbone interact. energy: -0.140 local terms energy: -85.142001 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -14.536 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: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -164.020412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.020412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.045090 (E_RNA) where: Base-Base interactions energy: -87.479 where: short stacking energy: -53.610 Base-Backbone interact. energy: -0.186 local terms energy: -76.379714 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -7.416 tors. eta vs tors. theta energy: -10.833 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: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -173.498049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.498049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.498049 (E_RNA) where: Base-Base interactions energy: -92.170 where: short stacking energy: -52.649 Base-Backbone interact. energy: 1.744 local terms energy: -83.072184 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -9.545 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: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -154.016329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.016329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.097897 (E_RNA) where: Base-Base interactions energy: -77.759 where: short stacking energy: -46.941 Base-Backbone interact. energy: -0.016 local terms energy: -76.322848 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -13.387 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -12.787 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: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -135.493044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.493044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.493044 (E_RNA) where: Base-Base interactions energy: -71.762 where: short stacking energy: -39.300 Base-Backbone interact. energy: 2.227 local terms energy: -65.958352 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -4.384 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: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -131.858510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.858510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.858510 (E_RNA) where: Base-Base interactions energy: -66.196 where: short stacking energy: -35.804 Base-Backbone interact. energy: -1.086 local terms energy: -64.576044 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -2.372 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -293.252550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.252550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.458556 (E_RNA) where: Base-Base interactions energy: -184.388 where: short stacking energy: -98.474 Base-Backbone interact. energy: -0.048 local terms energy: -109.022354 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -29.844 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: 2, replica: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -288.508953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.508953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.508953 (E_RNA) where: Base-Base interactions energy: -182.470 where: short stacking energy: -98.156 Base-Backbone interact. energy: -0.002 local terms energy: -106.036551 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -33.729 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: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -286.519078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.519078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.900711 (E_RNA) where: Base-Base interactions energy: -179.565 where: short stacking energy: -101.966 Base-Backbone interact. energy: 0.993 local terms energy: -108.328701 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -32.253 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: 4, replica: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -263.960500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.960500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.960500 (E_RNA) where: Base-Base interactions energy: -157.573 where: short stacking energy: -82.786 Base-Backbone interact. energy: -0.053 local terms energy: -106.334877 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -25.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -183.377718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.377718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.567026 (E_RNA) where: Base-Base interactions energy: -103.372 where: short stacking energy: -62.429 Base-Backbone interact. energy: -0.108 local terms energy: -80.087431 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -9.334 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: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -183.028847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.028847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.052347 (E_RNA) where: Base-Base interactions energy: -95.670 where: short stacking energy: -54.299 Base-Backbone interact. energy: 1.771 local terms energy: -89.153327 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -7.949 tors. eta vs tors. theta energy: -13.659 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: 140 Temperature: 1.200000 Total energy: -161.063808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.063808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.115190 (E_RNA) where: Base-Base interactions energy: -87.558 where: short stacking energy: -48.975 Base-Backbone interact. energy: 0.055 local terms energy: -73.612305 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -12.468 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -7.761 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: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -143.571769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.571769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.659445 (E_RNA) where: Base-Base interactions energy: -73.356 where: short stacking energy: -37.265 Base-Backbone interact. energy: 0.076 local terms energy: -70.379265 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -4.687 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: 140 Temperature: 1.300000 Total energy: -135.454037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.454037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.648455 (E_RNA) where: Base-Base interactions energy: -70.671 where: short stacking energy: -39.665 Base-Backbone interact. energy: -0.114 local terms energy: -64.863677 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -14.943 flat angles C4'-P-C4' energy: -17.552 flat angles P-C4'-P energy: -7.908 tors. eta vs tors. theta energy: -5.009 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: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -147.031081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.031081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.052327 (E_RNA) where: Base-Base interactions energy: -70.437 where: short stacking energy: -41.015 Base-Backbone interact. energy: -0.588 local terms energy: -76.026791 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -5.800 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: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -287.513769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.513769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.611409 (E_RNA) where: Base-Base interactions energy: -179.863 where: short stacking energy: -93.277 Base-Backbone interact. energy: -0.036 local terms energy: -107.712004 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -33.012 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: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -298.577279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.577279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.591033 (E_RNA) where: Base-Base interactions energy: -190.531 where: short stacking energy: -105.534 Base-Backbone interact. energy: -0.081 local terms energy: -107.978222 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -33.032 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: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -278.357182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.357182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.357182 (E_RNA) where: Base-Base interactions energy: -171.716 where: short stacking energy: -93.666 Base-Backbone interact. energy: -0.118 local terms energy: -106.523878 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -26.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -259.102720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.102720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.102720 (E_RNA) where: Base-Base interactions energy: -160.326 where: short stacking energy: -92.484 Base-Backbone interact. energy: -0.102 local terms energy: -98.674687 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -24.806 Dist. restrs. and SS energy: 0.000 (S_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: 141 Temperature: 1.100000 Total energy: -196.727357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.727357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.727357 (E_RNA) where: Base-Base interactions energy: -108.932 where: short stacking energy: -67.783 Base-Backbone interact. energy: -0.122 local terms energy: -87.673357 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -17.329 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -156.882429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.882429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.882429 (E_RNA) where: Base-Base interactions energy: -81.881 where: short stacking energy: -47.166 Base-Backbone interact. energy: -0.239 local terms energy: -74.762291 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -6.490 tors. eta vs tors. theta energy: -6.142 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: 7, replica: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -164.006221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.006221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.006221 (E_RNA) where: Base-Base interactions energy: -94.544 where: short stacking energy: -54.324 Base-Backbone interact. energy: -0.836 local terms energy: -68.626679 where: bonds (distance) C4'-P energy: -12.091 bonds (distance) P-C4' energy: -14.327 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -5.910 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: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -139.705522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.705522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.753705 (E_RNA) where: Base-Base interactions energy: -69.787 where: short stacking energy: -44.071 Base-Backbone interact. energy: -0.046 local terms energy: -69.920473 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -11.890 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -6.736 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: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -141.674939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.674939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.674939 (E_RNA) where: Base-Base interactions energy: -77.259 where: short stacking energy: -46.475 Base-Backbone interact. energy: -0.319 local terms energy: -64.097859 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -7.927 tors. eta vs tors. theta energy: -4.281 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: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -151.956015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.956015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.956015 (E_RNA) where: Base-Base interactions energy: -84.284 where: short stacking energy: -52.225 Base-Backbone interact. energy: -0.117 local terms energy: -67.554819 where: bonds (distance) C4'-P energy: -14.601 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: 0.230 tors. eta vs tors. theta energy: -13.868 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: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -298.579831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.579831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.579831 (E_RNA) where: Base-Base interactions energy: -191.225 where: short stacking energy: -109.185 Base-Backbone interact. energy: -0.007 local terms energy: -107.347475 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -32.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -281.449658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.449658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.449658 (E_RNA) where: Base-Base interactions energy: -172.806 where: short stacking energy: -102.862 Base-Backbone interact. energy: 0.271 local terms energy: -108.915140 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -30.687 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: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -284.940475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.940475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.959022 (E_RNA) where: Base-Base interactions energy: -184.665 where: short stacking energy: -99.757 Base-Backbone interact. energy: -0.563 local terms energy: -99.730605 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -32.350 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: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -259.158263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.158263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.158263 (E_RNA) where: Base-Base interactions energy: -159.298 where: short stacking energy: -86.710 Base-Backbone interact. energy: -0.042 local terms energy: -99.818467 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -14.037 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: 5, replica: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -166.823732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.823732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.858833 (E_RNA) where: Base-Base interactions energy: -93.953 where: short stacking energy: -65.409 Base-Backbone interact. energy: 3.533 local terms energy: -76.439102 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -7.139 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: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -162.250333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.250333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.333676 (E_RNA) where: Base-Base interactions energy: -89.615 where: short stacking energy: -51.949 Base-Backbone interact. energy: -0.383 local terms energy: -72.336227 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -8.082 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: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -174.364708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.364708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.404904 (E_RNA) where: Base-Base interactions energy: -100.931 where: short stacking energy: -56.310 Base-Backbone interact. energy: -0.424 local terms energy: -73.049656 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -9.052 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -13.030 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: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -149.524205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.524205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.372662 (E_RNA) where: Base-Base interactions energy: -80.749 where: short stacking energy: -44.509 Base-Backbone interact. energy: -0.311 local terms energy: -69.312656 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -17.894 flat angles P-C4'-P energy: -5.623 tors. eta vs tors. theta energy: -7.739 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -158.210537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.210537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.238040 (E_RNA) where: Base-Base interactions energy: -81.386 where: short stacking energy: -43.901 Base-Backbone interact. energy: -0.068 local terms energy: -76.783526 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -5.727 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: 142 Temperature: 1.350000 Total energy: -155.612926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.612926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.626111 (E_RNA) where: Base-Base interactions energy: -77.198 where: short stacking energy: -43.218 Base-Backbone interact. energy: 0.094 local terms energy: -78.521718 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -5.937 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: 143 Temperature: 0.900000 Total energy: -294.999759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.999759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.999759 (E_RNA) where: Base-Base interactions energy: -185.919 where: short stacking energy: -102.878 Base-Backbone interact. energy: -0.011 local terms energy: -109.070352 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -31.742 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: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -292.244594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.244594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.345848 (E_RNA) where: Base-Base interactions energy: -177.223 where: short stacking energy: -104.641 Base-Backbone interact. energy: -0.038 local terms energy: -115.085126 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -29.272 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: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -276.171251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.171251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.206612 (E_RNA) where: Base-Base interactions energy: -179.166 where: short stacking energy: -90.301 Base-Backbone interact. energy: -0.039 local terms energy: -97.001737 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -16.627 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -26.770 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: 143 Temperature: 1.050000 Total energy: -261.337415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.337415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.337415 (E_RNA) where: Base-Base interactions energy: -161.655 where: short stacking energy: -85.746 Base-Backbone interact. energy: -0.183 local terms energy: -99.499040 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -24.459 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: 5, replica: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -165.764828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.764828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.774614 (E_RNA) where: Base-Base interactions energy: -82.417 where: short stacking energy: -54.530 Base-Backbone interact. energy: -0.279 local terms energy: -83.078649 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -10.977 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: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -175.088673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.088673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.148318 (E_RNA) where: Base-Base interactions energy: -106.915 where: short stacking energy: -61.746 Base-Backbone interact. energy: -0.043 local terms energy: -68.190334 where: bonds (distance) C4'-P energy: -9.234 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -14.762 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -10.629 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: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -171.425241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.425241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.425241 (E_RNA) where: Base-Base interactions energy: -94.147 where: short stacking energy: -56.879 Base-Backbone interact. energy: -0.216 local terms energy: -77.061474 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -15.510 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -11.093 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -166.156322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.156322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.156322 (E_RNA) where: Base-Base interactions energy: -90.858 where: short stacking energy: -53.237 Base-Backbone interact. energy: -0.451 local terms energy: -74.847220 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -11.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -138.701737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.701737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.766351 (E_RNA) where: Base-Base interactions energy: -65.719 where: short stacking energy: -44.222 Base-Backbone interact. energy: -0.208 local terms energy: -72.839654 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -7.360 tors. eta vs tors. theta energy: -5.714 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: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -132.468556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.468556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.538210 (E_RNA) where: Base-Base interactions energy: -71.444 where: short stacking energy: -46.429 Base-Backbone interact. energy: 0.772 local terms energy: -61.866698 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -5.434 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: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -308.079925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.079925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.091813 (E_RNA) where: Base-Base interactions energy: -188.519 where: short stacking energy: -104.055 Base-Backbone interact. energy: 0.003 local terms energy: -119.575174 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -32.663 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: 144 Temperature: 0.950000 Total energy: -280.400967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.400967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.411663 (E_RNA) where: Base-Base interactions energy: -172.951 where: short stacking energy: -95.302 Base-Backbone interact. energy: -0.062 local terms energy: -107.399316 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -27.915 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: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -271.846885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.846885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.846885 (E_RNA) where: Base-Base interactions energy: -173.164 where: short stacking energy: -91.042 Base-Backbone interact. energy: -0.087 local terms energy: -98.596215 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -25.360 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: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -253.556697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.556697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.156222 (E_RNA) where: Base-Base interactions energy: -159.407 where: short stacking energy: -83.032 Base-Backbone interact. energy: -0.072 local terms energy: -94.677022 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -15.609 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -22.027 Dist. restrs. and SS energy: 0.600 (S_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: 144 Temperature: 1.100000 Total energy: -187.794669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.794669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.848994 (E_RNA) where: Base-Base interactions energy: -103.903 where: short stacking energy: -67.288 Base-Backbone interact. energy: -0.237 local terms energy: -83.709138 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -16.766 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: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -155.322039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.322039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.322039 (E_RNA) where: Base-Base interactions energy: -89.679 where: short stacking energy: -38.512 Base-Backbone interact. energy: 0.483 local terms energy: -66.126024 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -10.356 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -5.164 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: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -161.702416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.702416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.702416 (E_RNA) where: Base-Base interactions energy: -89.821 where: short stacking energy: -56.052 Base-Backbone interact. energy: 0.273 local terms energy: -72.154517 where: bonds (distance) C4'-P energy: -13.235 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -15.032 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -13.290 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: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -174.038124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.038124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.094949 (E_RNA) where: Base-Base interactions energy: -94.494 where: short stacking energy: -56.813 Base-Backbone interact. energy: 1.499 local terms energy: -81.100819 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -13.823 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -15.278 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: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -138.170520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.170520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.170520 (E_RNA) where: Base-Base interactions energy: -64.844 where: short stacking energy: -37.917 Base-Backbone interact. energy: -0.099 local terms energy: -73.227034 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -7.112 tors. eta vs tors. theta energy: -13.067 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: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -138.282107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.282107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.401256 (E_RNA) where: Base-Base interactions energy: -77.558 where: short stacking energy: -49.771 Base-Backbone interact. energy: -0.482 local terms energy: -60.361113 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -15.693 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -7.420 tors. eta vs tors. theta energy: -2.361 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: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -289.540468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.540468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.540468 (E_RNA) where: Base-Base interactions energy: -184.355 where: short stacking energy: -100.122 Base-Backbone interact. energy: -0.108 local terms energy: -105.077215 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -27.135 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: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -288.336970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.336970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.410613 (E_RNA) where: Base-Base interactions energy: -186.103 where: short stacking energy: -105.620 Base-Backbone interact. energy: -0.003 local terms energy: -102.304713 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -29.092 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: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -271.759828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.759828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.926315 (E_RNA) where: Base-Base interactions energy: -173.458 where: short stacking energy: -98.305 Base-Backbone interact. energy: -0.219 local terms energy: -98.248724 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -28.735 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: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -249.417875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.417875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.417875 (E_RNA) where: Base-Base interactions energy: -157.638 where: short stacking energy: -92.408 Base-Backbone interact. energy: -0.021 local terms energy: -91.759402 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -24.148 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: 5, replica: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -180.658009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.658009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.681335 (E_RNA) where: Base-Base interactions energy: -93.335 where: short stacking energy: -58.273 Base-Backbone interact. energy: -0.116 local terms energy: -87.229828 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -13.029 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: 145 Temperature: 1.150000 Total energy: -172.579399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.579399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.632394 (E_RNA) where: Base-Base interactions energy: -88.515 where: short stacking energy: -58.762 Base-Backbone interact. energy: -0.105 local terms energy: -84.012292 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -11.783 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: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -143.707792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.707792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.707792 (E_RNA) where: Base-Base interactions energy: -75.267 where: short stacking energy: -41.309 Base-Backbone interact. energy: -0.389 local terms energy: -68.051425 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -11.848 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -4.304 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: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -167.490698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.490698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.540630 (E_RNA) where: Base-Base interactions energy: -97.296 where: short stacking energy: -56.306 Base-Backbone interact. energy: -0.053 local terms energy: -70.191719 where: bonds (distance) C4'-P energy: -12.857 bonds (distance) P-C4' energy: -15.661 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -11.426 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: 145 Temperature: 1.300000 Total energy: -140.060810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.060810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.169600 (E_RNA) where: Base-Base interactions energy: -69.781 where: short stacking energy: -41.801 Base-Backbone interact. energy: 0.171 local terms energy: -70.560154 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -6.097 tors. eta vs tors. theta energy: -7.680 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: 145 Temperature: 1.350000 Total energy: -142.269028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.269028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.273881 (E_RNA) where: Base-Base interactions energy: -78.810 where: short stacking energy: -47.659 Base-Backbone interact. energy: -0.510 local terms energy: -62.953864 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -4.902 tors. eta vs tors. theta energy: -3.455 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: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -295.380988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.380988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.380988 (E_RNA) where: Base-Base interactions energy: -186.469 where: short stacking energy: -102.651 Base-Backbone interact. energy: -0.242 local terms energy: -108.669771 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -29.987 Dist. restrs. and SS energy: 0.000 (S_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: 146 Temperature: 0.950000 Total energy: -287.324682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.324682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.426863 (E_RNA) where: Base-Base interactions energy: -183.413 where: short stacking energy: -97.821 Base-Backbone interact. energy: -0.005 local terms energy: -104.009538 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -27.841 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: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -260.874233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.874233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.924780 (E_RNA) where: Base-Base interactions energy: -157.481 where: short stacking energy: -90.230 Base-Backbone interact. energy: -0.038 local terms energy: -103.405053 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -27.703 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: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -248.108019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.108019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.156785 (E_RNA) where: Base-Base interactions energy: -163.231 where: short stacking energy: -87.519 Base-Backbone interact. energy: -0.452 local terms energy: -84.474288 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -18.329 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: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -180.691626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.691626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.691626 (E_RNA) where: Base-Base interactions energy: -102.687 where: short stacking energy: -62.948 Base-Backbone interact. energy: -0.713 local terms energy: -77.291321 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -15.195 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -13.348 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: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -186.841073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.841073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.841073 (E_RNA) where: Base-Base interactions energy: -103.000 where: short stacking energy: -56.744 Base-Backbone interact. energy: -0.028 local terms energy: -83.813944 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -19.228 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -174.428454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.428454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.514095 (E_RNA) where: Base-Base interactions energy: -94.004 where: short stacking energy: -60.351 Base-Backbone interact. energy: 0.384 local terms energy: -80.893574 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -7.971 tors. eta vs tors. theta energy: -13.816 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: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -141.132912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.132912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.134618 (E_RNA) where: Base-Base interactions energy: -76.312 where: short stacking energy: -37.424 Base-Backbone interact. energy: -0.219 local terms energy: -64.603371 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -10.968 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -1.307 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: 146 Temperature: 1.300000 Total energy: -146.815237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.815237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.872054 (E_RNA) where: Base-Base interactions energy: -84.530 where: short stacking energy: -59.311 Base-Backbone interact. energy: 0.831 local terms energy: -63.172237 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -6.963 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: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -135.975821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.975821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.025313 (E_RNA) where: Base-Base interactions energy: -69.778 where: short stacking energy: -37.648 Base-Backbone interact. energy: -0.256 local terms energy: -65.991016 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -4.285 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: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -309.331027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.331027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.385533 (E_RNA) where: Base-Base interactions energy: -194.115 where: short stacking energy: -116.564 Base-Backbone interact. energy: -0.002 local terms energy: -115.267917 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -35.713 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: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -289.694823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.694823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.694823 (E_RNA) where: Base-Base interactions energy: -176.889 where: short stacking energy: -99.354 Base-Backbone interact. energy: -0.024 local terms energy: -112.781111 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -29.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -284.935695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.935695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.059418 (E_RNA) where: Base-Base interactions energy: -172.086 where: short stacking energy: -98.996 Base-Backbone interact. energy: -0.022 local terms energy: -112.951041 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -30.685 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: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -264.974527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.974527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.081175 (E_RNA) where: Base-Base interactions energy: -168.963 where: short stacking energy: -92.577 Base-Backbone interact. energy: 0.582 local terms energy: -96.700507 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -8.797 tors. eta vs tors. theta energy: -27.070 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: 5, replica: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -234.320021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.320021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.392265 (E_RNA) where: Base-Base interactions energy: -143.018 where: short stacking energy: -69.694 Base-Backbone interact. energy: -0.291 local terms energy: -91.083425 where: bonds (distance) C4'-P energy: -11.723 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -18.835 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: 147 Temperature: 1.150000 Total energy: -175.576061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.576061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.914149 (E_RNA) where: Base-Base interactions energy: -93.304 where: short stacking energy: -50.798 Base-Backbone interact. energy: -0.180 local terms energy: -82.430034 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -14.568 Dist. restrs. and SS energy: 0.338 (S_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: -182.908266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.908266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.948567 (E_RNA) where: Base-Base interactions energy: -98.138 where: short stacking energy: -49.476 Base-Backbone interact. energy: -0.381 local terms energy: -84.429867 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -9.589 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: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -149.307131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.307131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.320058 (E_RNA) where: Base-Base interactions energy: -79.944 where: short stacking energy: -46.224 Base-Backbone interact. energy: 0.975 local terms energy: -70.351769 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -13.508 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -2.642 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: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -138.992808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.992808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.992808 (E_RNA) where: Base-Base interactions energy: -78.234 where: short stacking energy: -40.064 Base-Backbone interact. energy: -0.891 local terms energy: -59.867760 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -4.755 tors. eta vs tors. theta energy: -3.660 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: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -128.686581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.686581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.925197 (E_RNA) where: Base-Base interactions energy: -70.250 where: short stacking energy: -38.053 Base-Backbone interact. energy: -0.471 local terms energy: -58.204376 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: 2.411 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: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -302.601677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.601677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.601677 (E_RNA) where: Base-Base interactions energy: -181.161 where: short stacking energy: -105.423 Base-Backbone interact. energy: 0.072 local terms energy: -121.512933 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -33.332 Dist. restrs. and SS energy: 0.000 (S_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: 148 Temperature: 0.950000 Total energy: -284.262741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.262741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.337112 (E_RNA) where: Base-Base interactions energy: -174.574 where: short stacking energy: -92.022 Base-Backbone interact. energy: -0.121 local terms energy: -109.642301 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -29.663 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: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -271.335881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.335881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.335881 (E_RNA) where: Base-Base interactions energy: -165.035 where: short stacking energy: -92.611 Base-Backbone interact. energy: 0.187 local terms energy: -106.488631 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -29.609 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: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -275.748596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.748596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.927088 (E_RNA) where: Base-Base interactions energy: -167.624 where: short stacking energy: -100.624 Base-Backbone interact. energy: -0.135 local terms energy: -108.168213 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -31.222 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: 5, replica: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -174.160320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.160320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.445828 (E_RNA) where: Base-Base interactions energy: -94.346 where: short stacking energy: -58.705 Base-Backbone interact. energy: -0.288 local terms energy: -79.811652 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -14.750 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -6.157 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: 6, replica: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -233.705916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.705916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.988408 (E_RNA) where: Base-Base interactions energy: -142.487 where: short stacking energy: -71.842 Base-Backbone interact. energy: 1.124 local terms energy: -92.625385 where: bonds (distance) C4'-P energy: -11.575 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -21.905 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: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -173.279693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.279693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.279693 (E_RNA) where: Base-Base interactions energy: -96.878 where: short stacking energy: -47.106 Base-Backbone interact. energy: 0.203 local terms energy: -76.604259 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -10.284 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. 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: -192.046713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.046713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.090561 (E_RNA) where: Base-Base interactions energy: -120.731 where: short stacking energy: -60.423 Base-Backbone interact. energy: -0.449 local terms energy: -70.910259 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -9.843 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: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -142.314390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.314390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.314390 (E_RNA) where: Base-Base interactions energy: -71.067 where: short stacking energy: -42.681 Base-Backbone interact. energy: -0.176 local terms energy: -71.071412 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -3.877 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: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -139.924844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.924844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.930146 (E_RNA) where: Base-Base interactions energy: -71.416 where: short stacking energy: -30.904 Base-Backbone interact. energy: 0.403 local terms energy: -68.916569 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: 1.075 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: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -286.750675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.750675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.757909 (E_RNA) where: Base-Base interactions energy: -182.990 where: short stacking energy: -102.634 Base-Backbone interact. energy: -0.074 local terms energy: -103.694469 where: bonds (distance) C4'-P energy: -13.644 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -28.804 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: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -286.559102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.559102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.573087 (E_RNA) where: Base-Base interactions energy: -176.568 where: short stacking energy: -101.547 Base-Backbone interact. energy: -0.024 local terms energy: -109.980912 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -29.324 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: 149 Temperature: 1.000000 Total energy: -268.282374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.282374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.282374 (E_RNA) where: Base-Base interactions energy: -164.016 where: short stacking energy: -83.732 Base-Backbone interact. energy: -0.244 local terms energy: -104.023164 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -25.378 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: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -215.231603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.231603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.231603 (E_RNA) where: Base-Base interactions energy: -118.823 where: short stacking energy: -76.870 Base-Backbone interact. energy: -0.095 local terms energy: -96.313562 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -18.645 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: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -263.159335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.159335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.178172 (E_RNA) where: Base-Base interactions energy: -167.383 where: short stacking energy: -96.634 Base-Backbone interact. energy: -0.000 local terms energy: -95.795014 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -29.098 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: 9 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -241.763982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.763982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.945218 (E_RNA) where: Base-Base interactions energy: -154.122 where: short stacking energy: -75.537 Base-Backbone interact. energy: -0.119 local terms energy: -87.703958 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -19.125 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: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -156.580604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.580604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.727167 (E_RNA) where: Base-Base interactions energy: -81.938 where: short stacking energy: -52.413 Base-Backbone interact. energy: -0.141 local terms energy: -74.648099 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -4.246 tors. eta vs tors. theta energy: -9.908 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: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -192.168560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.168560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.212408 (E_RNA) where: Base-Base interactions energy: -119.168 where: short stacking energy: -59.030 Base-Backbone interact. energy: -0.442 local terms energy: -72.602458 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -9.614 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: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -156.399796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.399796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.399796 (E_RNA) where: Base-Base interactions energy: -79.326 where: short stacking energy: -46.158 Base-Backbone interact. energy: -0.237 local terms energy: -76.836866 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -8.403 tors. eta vs tors. theta energy: -8.793 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: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -153.847156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.847156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.847156 (E_RNA) where: Base-Base interactions energy: -85.264 where: short stacking energy: -53.341 Base-Backbone interact. energy: -0.407 local terms energy: -68.175997 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -10.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -288.613952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.613952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.613952 (E_RNA) where: Base-Base interactions energy: -182.418 where: short stacking energy: -103.384 Base-Backbone interact. energy: -0.003 local terms energy: -106.193650 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -28.763 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: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -281.248949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.248949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.248949 (E_RNA) where: Base-Base interactions energy: -174.070 where: short stacking energy: -101.613 Base-Backbone interact. energy: -0.095 local terms energy: -107.084265 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -29.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -257.036729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.036729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.077700 (E_RNA) where: Base-Base interactions energy: -157.431 where: short stacking energy: -82.996 Base-Backbone interact. energy: -0.117 local terms energy: -99.529795 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -24.769 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: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -199.842010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.842010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.100637 (E_RNA) where: Base-Base interactions energy: -118.427 where: short stacking energy: -66.556 Base-Backbone interact. energy: -0.159 local terms energy: -81.514864 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -5.150 tors. eta vs tors. theta energy: -17.642 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: 5, replica: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -262.747518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.747518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.747518 (E_RNA) where: Base-Base interactions energy: -159.557 where: short stacking energy: -89.398 Base-Backbone interact. energy: -0.030 local terms energy: -103.160295 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -27.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -241.790198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.790198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.875972 (E_RNA) where: Base-Base interactions energy: -142.536 where: short stacking energy: -73.492 Base-Backbone interact. energy: -0.071 local terms energy: -99.269503 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -22.866 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: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -172.189456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.189456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.189456 (E_RNA) where: Base-Base interactions energy: -106.299 where: short stacking energy: -47.584 Base-Backbone interact. energy: 0.170 local terms energy: -66.060835 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -4.390 tors. eta vs tors. theta energy: -4.177 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. 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: -148.703747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.703747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.734852 (E_RNA) where: Base-Base interactions energy: -84.284 where: short stacking energy: -47.624 Base-Backbone interact. energy: 0.326 local terms energy: -64.776604 where: bonds (distance) C4'-P energy: -11.346 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -7.165 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: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -153.680636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.680636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.896210 (E_RNA) where: Base-Base interactions energy: -84.902 where: short stacking energy: -50.530 Base-Backbone interact. energy: 0.353 local terms energy: -69.347311 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -6.936 tors. eta vs tors. theta energy: -6.392 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: 10, replica: 8 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -136.661311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.661311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.700808 (E_RNA) where: Base-Base interactions energy: -74.432 where: short stacking energy: -31.819 Base-Backbone interact. energy: 0.987 local terms energy: -63.256144 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -12.602 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -4.159 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: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -289.273320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.273320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.273320 (E_RNA) where: Base-Base interactions energy: -181.673 where: short stacking energy: -99.256 Base-Backbone interact. energy: -0.203 local terms energy: -107.397236 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -29.406 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: 151 Temperature: 0.950000 Total energy: -284.606285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.606285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.625498 (E_RNA) where: Base-Base interactions energy: -177.127 where: short stacking energy: -93.578 Base-Backbone interact. energy: 0.916 local terms energy: -108.414420 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -29.336 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: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -275.245290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.245290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.245290 (E_RNA) where: Base-Base interactions energy: -171.220 where: short stacking energy: -91.372 Base-Backbone interact. energy: -0.085 local terms energy: -103.939608 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -26.940 Dist. restrs. and SS energy: 0.000 (S_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: 151 Temperature: 1.050000 Total energy: -275.349501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.349501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.349501 (E_RNA) where: Base-Base interactions energy: -174.231 where: short stacking energy: -103.728 Base-Backbone interact. energy: -0.178 local terms energy: -100.940367 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -12.575 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -29.488 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: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -183.351625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.351625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.390651 (E_RNA) where: Base-Base interactions energy: -114.556 where: short stacking energy: -67.830 Base-Backbone interact. energy: -0.178 local terms energy: -68.656190 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -11.420 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -7.447 tors. eta vs tors. theta energy: -12.407 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: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -234.330324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.330324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.349528 (E_RNA) where: Base-Base interactions energy: -148.252 where: short stacking energy: -78.774 Base-Backbone interact. energy: -0.229 local terms energy: -85.867813 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -13.983 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -19.374 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: 151 Temperature: 1.200000 Total energy: -203.475073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.475073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.510912 (E_RNA) where: Base-Base interactions energy: -129.239 where: short stacking energy: -65.974 Base-Backbone interact. energy: -0.197 local terms energy: -74.074552 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -14.592 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -12.228 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: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -163.013054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.013054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.124664 (E_RNA) where: Base-Base interactions energy: -90.859 where: short stacking energy: -42.888 Base-Backbone interact. energy: -0.671 local terms energy: -71.594870 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -8.419 tors. eta vs tors. theta energy: -7.803 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: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -152.000771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.000771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.098910 (E_RNA) where: Base-Base interactions energy: -71.750 where: short stacking energy: -43.203 Base-Backbone interact. energy: -0.374 local terms energy: -79.974977 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -9.795 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: 8 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -128.264346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.264346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.350953 (E_RNA) where: Base-Base interactions energy: -61.003 where: short stacking energy: -32.670 Base-Backbone interact. energy: -0.514 local terms energy: -66.834651 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -14.486 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: 0.242 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: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -296.094522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.094522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.094522 (E_RNA) where: Base-Base interactions energy: -187.728 where: short stacking energy: -97.886 Base-Backbone interact. energy: 0.896 local terms energy: -109.262437 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -29.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -286.347168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.347168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.349099 (E_RNA) where: Base-Base interactions energy: -176.737 where: short stacking energy: -105.421 Base-Backbone interact. energy: -0.178 local terms energy: -109.434763 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -29.788 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: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -267.242230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.242230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.242230 (E_RNA) where: Base-Base interactions energy: -164.667 where: short stacking energy: -98.184 Base-Backbone interact. energy: -0.026 local terms energy: -102.549609 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -27.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -258.765491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.765491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.980664 (E_RNA) where: Base-Base interactions energy: -159.405 where: short stacking energy: -88.901 Base-Backbone interact. energy: -0.011 local terms energy: -99.565178 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -22.482 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: 5, replica: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -206.720617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.720617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.720617 (E_RNA) where: Base-Base interactions energy: -118.525 where: short stacking energy: -67.920 Base-Backbone interact. energy: 2.558 local terms energy: -90.753656 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -13.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -182.261650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.261650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.266516 (E_RNA) where: Base-Base interactions energy: -97.090 where: short stacking energy: -57.642 Base-Backbone interact. energy: -0.083 local terms energy: -85.093927 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -17.926 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: 152 Temperature: 1.200000 Total energy: -200.464289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.464289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.468625 (E_RNA) where: Base-Base interactions energy: -115.498 where: short stacking energy: -58.380 Base-Backbone interact. energy: -0.082 local terms energy: -84.888570 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -13.130 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: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -155.874534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.874534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.874534 (E_RNA) where: Base-Base interactions energy: -81.412 where: short stacking energy: -44.138 Base-Backbone interact. energy: -0.487 local terms energy: -73.975379 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -3.281 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: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -142.283517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.283517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.301026 (E_RNA) where: Base-Base interactions energy: -82.371 where: short stacking energy: -50.002 Base-Backbone interact. energy: -0.150 local terms energy: -59.780014 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -6.240 tors. eta vs tors. theta energy: -2.764 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: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -140.060171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.060171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.060171 (E_RNA) where: Base-Base interactions energy: -76.237 where: short stacking energy: -44.336 Base-Backbone interact. energy: -0.403 local terms energy: -63.419942 where: bonds (distance) C4'-P energy: -9.843 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -7.420 tors. eta vs tors. theta energy: -9.723 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: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -282.050126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.050126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.066353 (E_RNA) where: Base-Base interactions energy: -174.082 where: short stacking energy: -89.194 Base-Backbone interact. energy: -0.346 local terms energy: -107.638561 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -26.942 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: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -279.842043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.842043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.874897 (E_RNA) where: Base-Base interactions energy: -178.569 where: short stacking energy: -91.380 Base-Backbone interact. energy: 0.817 local terms energy: -102.122887 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -29.065 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: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -262.475509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.475509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.519188 (E_RNA) where: Base-Base interactions energy: -156.652 where: short stacking energy: -83.979 Base-Backbone interact. energy: -0.122 local terms energy: -105.744729 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -24.581 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: 153 Temperature: 1.050000 Total energy: -266.590185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.590185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.645703 (E_RNA) where: Base-Base interactions energy: -173.451 where: short stacking energy: -91.412 Base-Backbone interact. energy: -0.252 local terms energy: -92.942131 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -13.925 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -24.142 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: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -184.236971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.236971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.347760 (E_RNA) where: Base-Base interactions energy: -92.338 where: short stacking energy: -60.250 Base-Backbone interact. energy: 0.030 local terms energy: -92.039638 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -17.343 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: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -173.803686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.803686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.814371 (E_RNA) where: Base-Base interactions energy: -87.767 where: short stacking energy: -49.655 Base-Backbone interact. energy: -0.153 local terms energy: -85.894430 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -10.580 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: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -190.782007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.782007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.836855 (E_RNA) where: Base-Base interactions energy: -110.070 where: short stacking energy: -62.198 Base-Backbone interact. energy: 0.810 local terms energy: -81.576746 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -13.874 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -13.003 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: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -157.985227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.985227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.985227 (E_RNA) where: Base-Base interactions energy: -81.149 where: short stacking energy: -42.969 Base-Backbone interact. energy: -0.298 local terms energy: -76.538493 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -14.176 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -6.792 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: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -136.623930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.623930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.664184 (E_RNA) where: Base-Base interactions energy: -68.133 where: short stacking energy: -42.070 Base-Backbone interact. energy: -0.242 local terms energy: -68.289110 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -3.671 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: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -140.896737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.896737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.896737 (E_RNA) where: Base-Base interactions energy: -74.829 where: short stacking energy: -42.275 Base-Backbone interact. energy: -0.893 local terms energy: -65.175274 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -12.509 flat angles P-C4'-P energy: -6.486 tors. eta vs tors. theta energy: -0.837 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: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -287.954114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.954114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.994774 (E_RNA) where: Base-Base interactions energy: -182.859 where: short stacking energy: -100.684 Base-Backbone interact. energy: -0.239 local terms energy: -104.895896 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -27.540 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: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -282.296799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.296799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.296799 (E_RNA) where: Base-Base interactions energy: -174.253 where: short stacking energy: -90.440 Base-Backbone interact. energy: -0.759 local terms energy: -107.285133 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -24.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -263.534475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.534475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.534475 (E_RNA) where: Base-Base interactions energy: -157.740 where: short stacking energy: -90.929 Base-Backbone interact. energy: -0.013 local terms energy: -105.781849 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -28.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -236.372022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.372022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.391658 (E_RNA) where: Base-Base interactions energy: -142.981 where: short stacking energy: -66.364 Base-Backbone interact. energy: -1.082 local terms energy: -92.328648 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -14.283 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: 154 Temperature: 1.100000 Total energy: -192.124116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.124116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.195418 (E_RNA) where: Base-Base interactions energy: -103.095 where: short stacking energy: -68.736 Base-Backbone interact. energy: -0.044 local terms energy: -89.055974 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -13.453 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -15.343 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: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -167.576207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.576207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.269608 (E_RNA) where: Base-Base interactions energy: -95.715 where: short stacking energy: -52.250 Base-Backbone interact. energy: -0.030 local terms energy: -72.524562 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -7.000 Dist. restrs. and SS energy: 0.693 (S_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: 154 Temperature: 1.200000 Total energy: -187.935613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.935613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.935613 (E_RNA) where: Base-Base interactions energy: -107.230 where: short stacking energy: -56.077 Base-Backbone interact. energy: -0.122 local terms energy: -80.583443 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -9.579 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -166.216325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.216325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.245979 (E_RNA) where: Base-Base interactions energy: -100.532 where: short stacking energy: -55.329 Base-Backbone interact. energy: -0.102 local terms energy: -65.611754 where: bonds (distance) C4'-P energy: -11.115 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -14.752 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: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -150.393156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.393156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.593780 (E_RNA) where: Base-Base interactions energy: -77.067 where: short stacking energy: -40.012 Base-Backbone interact. energy: -0.314 local terms energy: -73.212986 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -6.399 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: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -139.819945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.819945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.977597 (E_RNA) where: Base-Base interactions energy: -71.045 where: short stacking energy: -36.896 Base-Backbone interact. energy: -0.363 local terms energy: -68.569133 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -5.708 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: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -289.040201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.040201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.068719 (E_RNA) where: Base-Base interactions energy: -182.426 where: short stacking energy: -99.375 Base-Backbone interact. energy: 0.054 local terms energy: -106.697348 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -26.648 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: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -279.316546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.316546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.332230 (E_RNA) where: Base-Base interactions energy: -176.340 where: short stacking energy: -96.649 Base-Backbone interact. energy: -0.152 local terms energy: -102.839650 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -24.168 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: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -278.048331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.048331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.069808 (E_RNA) where: Base-Base interactions energy: -179.350 where: short stacking energy: -101.402 Base-Backbone interact. energy: -0.033 local terms energy: -98.687643 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -5.728 tors. eta vs tors. theta energy: -28.960 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: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -194.194952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.194952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.194952 (E_RNA) where: Base-Base interactions energy: -104.804 where: short stacking energy: -71.636 Base-Backbone interact. energy: 0.834 local terms energy: -90.224876 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -19.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -248.341876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.341876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.341876 (E_RNA) where: Base-Base interactions energy: -154.397 where: short stacking energy: -78.424 Base-Backbone interact. energy: -0.242 local terms energy: -93.703679 where: bonds (distance) C4'-P energy: -12.032 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -19.918 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: 6, replica: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -175.506296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.506296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.506296 (E_RNA) where: Base-Base interactions energy: -93.409 where: short stacking energy: -51.772 Base-Backbone interact. energy: -0.216 local terms energy: -81.881294 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -4.612 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: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -166.087781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.087781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.175754 (E_RNA) where: Base-Base interactions energy: -87.948 where: short stacking energy: -46.489 Base-Backbone interact. energy: -0.271 local terms energy: -77.957361 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -12.855 flat angles P-C4'-P energy: -7.501 tors. eta vs tors. theta energy: -12.349 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: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -154.243061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.243061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.634527 (E_RNA) where: Base-Base interactions energy: -86.807 where: short stacking energy: -46.715 Base-Backbone interact. energy: 2.307 local terms energy: -70.133980 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -13.956 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -7.751 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: 9, replica: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -166.455553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.455553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.455553 (E_RNA) where: Base-Base interactions energy: -98.482 where: short stacking energy: -51.667 Base-Backbone interact. energy: 2.060 local terms energy: -70.033362 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -6.953 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: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -152.596150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.596150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.620166 (E_RNA) where: Base-Base interactions energy: -83.676 where: short stacking energy: -44.438 Base-Backbone interact. energy: -0.242 local terms energy: -68.702142 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -13.474 flat angles P-C4'-P energy: -5.228 tors. eta vs tors. theta energy: -11.956 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: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -290.835540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.835540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.835540 (E_RNA) where: Base-Base interactions energy: -180.010 where: short stacking energy: -102.308 Base-Backbone interact. energy: -0.000 local terms energy: -110.825069 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -28.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -274.760693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.760693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.960831 (E_RNA) where: Base-Base interactions energy: -169.780 where: short stacking energy: -93.014 Base-Backbone interact. energy: -0.243 local terms energy: -104.937798 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -26.386 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: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -269.262053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.262053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.273760 (E_RNA) where: Base-Base interactions energy: -169.373 where: short stacking energy: -89.408 Base-Backbone interact. energy: -0.128 local terms energy: -99.772797 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -26.362 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: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -216.418594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.418594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.418594 (E_RNA) where: Base-Base interactions energy: -124.021 where: short stacking energy: -73.360 Base-Backbone interact. energy: -0.149 local terms energy: -92.247936 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -12.446 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: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -246.025992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.025992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.025992 (E_RNA) where: Base-Base interactions energy: -151.758 where: short stacking energy: -86.136 Base-Backbone interact. energy: -0.411 local terms energy: -93.856551 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -20.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -170.982179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.982179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.982179 (E_RNA) where: Base-Base interactions energy: -87.773 where: short stacking energy: -47.958 Base-Backbone interact. energy: -0.605 local terms energy: -82.603682 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -6.544 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -161.885075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.885075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.888076 (E_RNA) where: Base-Base interactions energy: -83.422 where: short stacking energy: -49.957 Base-Backbone interact. energy: -0.572 local terms energy: -77.894046 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -13.134 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: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -140.118136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.118136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.404782 (E_RNA) where: Base-Base interactions energy: -61.123 where: short stacking energy: -34.437 Base-Backbone interact. energy: -0.241 local terms energy: -79.040654 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -6.451 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: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -149.688908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.688908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.703680 (E_RNA) where: Base-Base interactions energy: -78.355 where: short stacking energy: -42.715 Base-Backbone interact. energy: -0.122 local terms energy: -71.226824 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -14.026 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: -11.053 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: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -150.665398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.665398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.665398 (E_RNA) where: Base-Base interactions energy: -89.985 where: short stacking energy: -51.043 Base-Backbone interact. energy: 0.866 local terms energy: -61.546185 where: bonds (distance) C4'-P energy: -6.838 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -14.029 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -10.581 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: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -297.860493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.860493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.860493 (E_RNA) where: Base-Base interactions energy: -186.120 where: short stacking energy: -104.692 Base-Backbone interact. energy: -0.075 local terms energy: -111.666090 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -29.911 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: 2, replica: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -278.425140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.425140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.850256 (E_RNA) where: Base-Base interactions energy: -171.974 where: short stacking energy: -94.024 Base-Backbone interact. energy: -0.197 local terms energy: -106.678761 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -26.058 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -261.480648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.480648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.480648 (E_RNA) where: Base-Base interactions energy: -166.880 where: short stacking energy: -88.339 Base-Backbone interact. energy: -0.098 local terms energy: -94.502587 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -23.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -262.227560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.227560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.461803 (E_RNA) where: Base-Base interactions energy: -161.741 where: short stacking energy: -85.088 Base-Backbone interact. energy: 0.600 local terms energy: -101.320205 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -20.380 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -22.830 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: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -185.672904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.672904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.672904 (E_RNA) where: Base-Base interactions energy: -106.244 where: short stacking energy: -64.017 Base-Backbone interact. energy: -0.645 local terms energy: -78.784389 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -11.179 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: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -167.116513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.116513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.176214 (E_RNA) where: Base-Base interactions energy: -99.639 where: short stacking energy: -58.318 Base-Backbone interact. energy: -0.144 local terms energy: -67.393452 where: bonds (distance) C4'-P energy: -9.969 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -5.759 tors. eta vs tors. theta energy: -16.125 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: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -170.357355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.357355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.397137 (E_RNA) where: Base-Base interactions energy: -100.565 where: short stacking energy: -48.830 Base-Backbone interact. energy: -0.283 local terms energy: -69.549375 where: bonds (distance) C4'-P energy: -9.637 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -9.071 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: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -140.817957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.817957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.906434 (E_RNA) where: Base-Base interactions energy: -72.418 where: short stacking energy: -39.196 Base-Backbone interact. energy: -0.452 local terms energy: -68.035838 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -3.892 tors. eta vs tors. theta energy: -3.368 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: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -142.551171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.551171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.627196 (E_RNA) where: Base-Base interactions energy: -73.903 where: short stacking energy: -48.195 Base-Backbone interact. energy: -0.836 local terms energy: -67.887854 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -13.123 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -6.916 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: 157 Temperature: 1.350000 Total energy: -136.458487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.458487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.506873 (E_RNA) where: Base-Base interactions energy: -70.632 where: short stacking energy: -42.628 Base-Backbone interact. energy: 1.047 local terms energy: -66.921671 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -11.855 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -8.370 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: 9 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -289.395457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.395457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.446928 (E_RNA) where: Base-Base interactions energy: -188.733 where: short stacking energy: -104.121 Base-Backbone interact. energy: -0.217 local terms energy: -100.497082 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -29.366 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: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -289.723568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.723568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.723568 (E_RNA) where: Base-Base interactions energy: -178.013 where: short stacking energy: -99.175 Base-Backbone interact. energy: -0.073 local terms energy: -111.637555 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -26.559 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: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -279.965801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.965801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.965801 (E_RNA) where: Base-Base interactions energy: -167.948 where: short stacking energy: -96.106 Base-Backbone interact. energy: -0.110 local terms energy: -111.908384 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -29.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -265.591629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.591629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.671295 (E_RNA) where: Base-Base interactions energy: -158.448 where: short stacking energy: -88.644 Base-Backbone interact. energy: -0.037 local terms energy: -107.186535 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -25.031 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: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -186.453677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.453677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.505348 (E_RNA) where: Base-Base interactions energy: -109.956 where: short stacking energy: -59.634 Base-Backbone interact. energy: -0.108 local terms energy: -76.441121 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -8.605 tors. eta vs tors. theta energy: -9.759 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: 158 Temperature: 1.150000 Total energy: -182.423424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.423424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.423424 (E_RNA) where: Base-Base interactions energy: -103.012 where: short stacking energy: -61.522 Base-Backbone interact. energy: -0.062 local terms energy: -79.349550 where: bonds (distance) C4'-P energy: -13.016 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -13.419 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: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -148.878181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.878181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.885432 (E_RNA) where: Base-Base interactions energy: -73.695 where: short stacking energy: -39.538 Base-Backbone interact. energy: -0.017 local terms energy: -75.173259 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -7.038 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: 158 Temperature: 1.250000 Total energy: -163.081019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.081019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.146473 (E_RNA) where: Base-Base interactions energy: -81.043 where: short stacking energy: -50.662 Base-Backbone interact. energy: -0.167 local terms energy: -81.936307 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: -16.063 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: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -147.983359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.983359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.983359 (E_RNA) where: Base-Base interactions energy: -86.691 where: short stacking energy: -49.685 Base-Backbone interact. energy: -0.327 local terms energy: -60.965285 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -11.818 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -6.759 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: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -142.069650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.069650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.102490 (E_RNA) where: Base-Base interactions energy: -71.143 where: short stacking energy: -42.397 Base-Backbone interact. energy: -0.122 local terms energy: -70.838070 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -13.868 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -7.620 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: 9 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -282.776303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.776303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.776303 (E_RNA) where: Base-Base interactions energy: -176.334 where: short stacking energy: -96.669 Base-Backbone interact. energy: -0.738 local terms energy: -105.704010 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -28.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -282.891989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.891989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.990432 (E_RNA) where: Base-Base interactions energy: -178.693 where: short stacking energy: -96.776 Base-Backbone interact. energy: -0.102 local terms energy: -104.194985 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -28.280 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: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -260.030067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.030067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.077186 (E_RNA) where: Base-Base interactions energy: -160.045 where: short stacking energy: -89.732 Base-Backbone interact. energy: -0.012 local terms energy: -100.019918 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -26.422 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: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -277.384941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.384941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.681185 (E_RNA) where: Base-Base interactions energy: -174.653 where: short stacking energy: -96.001 Base-Backbone interact. energy: 1.726 local terms energy: -104.754857 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -26.916 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: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -190.466301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.466301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.485343 (E_RNA) where: Base-Base interactions energy: -109.326 where: short stacking energy: -57.110 Base-Backbone interact. energy: 0.132 local terms energy: -81.290679 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -14.319 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: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -173.796450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.796450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.796450 (E_RNA) where: Base-Base interactions energy: -91.645 where: short stacking energy: -52.517 Base-Backbone interact. energy: 0.401 local terms energy: -82.552659 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -7.803 tors. eta vs tors. theta energy: -9.076 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: 7, replica: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -161.788439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.788439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.823604 (E_RNA) where: Base-Base interactions energy: -83.254 where: short stacking energy: -53.260 Base-Backbone interact. energy: -0.126 local terms energy: -78.443802 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -11.720 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -11.649 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: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -158.546577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.546577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.703610 (E_RNA) where: Base-Base interactions energy: -81.562 where: short stacking energy: -53.153 Base-Backbone interact. energy: -0.061 local terms energy: -77.081074 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -10.956 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: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -149.252071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.252071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.471884 (E_RNA) where: Base-Base interactions energy: -74.504 where: short stacking energy: -52.786 Base-Backbone interact. energy: -0.163 local terms energy: -74.804386 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -12.099 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: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -132.349877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.349877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.349877 (E_RNA) where: Base-Base interactions energy: -80.274 where: short stacking energy: -52.282 Base-Backbone interact. energy: -0.094 local terms energy: -51.981915 where: bonds (distance) C4'-P energy: -11.234 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -11.218 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -3.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -288.609072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.609072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.618654 (E_RNA) where: Base-Base interactions energy: -180.212 where: short stacking energy: -95.602 Base-Backbone interact. energy: -0.007 local terms energy: -108.398834 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -26.519 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: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -286.352732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.352732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.401272 (E_RNA) where: Base-Base interactions energy: -182.014 where: short stacking energy: -100.693 Base-Backbone interact. energy: -0.079 local terms energy: -104.307991 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -28.732 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: 160 Temperature: 1.000000 Total energy: -276.127647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.127647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.127647 (E_RNA) where: Base-Base interactions energy: -172.878 where: short stacking energy: -91.083 Base-Backbone interact. energy: -0.182 local terms energy: -103.066816 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -27.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -258.684637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.684637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.868111 (E_RNA) where: Base-Base interactions energy: -161.384 where: short stacking energy: -87.427 Base-Backbone interact. energy: -0.032 local terms energy: -97.452709 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -21.482 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: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -177.842359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.842359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.065772 (E_RNA) where: Base-Base interactions energy: -93.554 where: short stacking energy: -64.538 Base-Backbone interact. energy: -0.055 local terms energy: -84.457621 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -13.559 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: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -169.973020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.973020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.995627 (E_RNA) where: Base-Base interactions energy: -95.047 where: short stacking energy: -68.206 Base-Backbone interact. energy: -0.034 local terms energy: -74.915399 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -12.424 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: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -206.709169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.709169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.774117 (E_RNA) where: Base-Base interactions energy: -124.051 where: short stacking energy: -65.881 Base-Backbone interact. energy: -0.968 local terms energy: -81.755695 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -21.916 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: 8, replica: 5 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -151.491383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.491383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.500669 (E_RNA) where: Base-Base interactions energy: -73.925 where: short stacking energy: -49.228 Base-Backbone interact. energy: -0.244 local terms energy: -77.331324 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -7.878 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: 160 Temperature: 1.300000 Total energy: -148.302382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.302382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.332752 (E_RNA) where: Base-Base interactions energy: -85.472 where: short stacking energy: -57.645 Base-Backbone interact. energy: -0.115 local terms energy: -62.745319 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -14.724 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -6.062 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: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -142.360576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.360576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.508755 (E_RNA) where: Base-Base interactions energy: -69.081 where: short stacking energy: -32.907 Base-Backbone interact. energy: -0.447 local terms energy: -72.981376 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -7.399 tors. eta vs tors. theta energy: -2.237 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: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -294.182585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.182585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.203801 (E_RNA) where: Base-Base interactions energy: -181.176 where: short stacking energy: -108.210 Base-Backbone interact. energy: -0.021 local terms energy: -113.006537 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -30.890 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: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -279.010644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.010644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.034490 (E_RNA) where: Base-Base interactions energy: -174.407 where: short stacking energy: -84.401 Base-Backbone interact. energy: -0.005 local terms energy: -104.622991 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -24.352 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: 9 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -273.600589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.600589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.620007 (E_RNA) where: Base-Base interactions energy: -162.186 where: short stacking energy: -91.255 Base-Backbone interact. energy: -0.148 local terms energy: -111.285458 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -28.738 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: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -251.911136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.911136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.140536 (E_RNA) where: Base-Base interactions energy: -157.123 where: short stacking energy: -79.655 Base-Backbone interact. energy: -0.198 local terms energy: -94.819670 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -24.113 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: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -175.046343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.046343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.046343 (E_RNA) where: Base-Base interactions energy: -89.146 where: short stacking energy: -62.117 Base-Backbone interact. energy: -0.095 local terms energy: -85.806097 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -16.556 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -14.787 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: 6, replica: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -180.989845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.989845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.053879 (E_RNA) where: Base-Base interactions energy: -99.571 where: short stacking energy: -59.883 Base-Backbone interact. energy: 0.135 local terms energy: -81.618103 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -14.077 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -16.391 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: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -157.895185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.895185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.978155 (E_RNA) where: Base-Base interactions energy: -83.079 where: short stacking energy: -40.811 Base-Backbone interact. energy: -0.647 local terms energy: -74.252924 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -7.948 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: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -156.994315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.994315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.230418 (E_RNA) where: Base-Base interactions energy: -69.873 where: short stacking energy: -46.584 Base-Backbone interact. energy: -0.156 local terms energy: -87.201887 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -18.193 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: 5 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -140.008043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.008043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.008043 (E_RNA) where: Base-Base interactions energy: -74.401 where: short stacking energy: -40.507 Base-Backbone interact. energy: -0.206 local terms energy: -65.401271 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -12.600 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -6.435 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: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -146.421314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.421314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.482376 (E_RNA) where: Base-Base interactions energy: -73.760 where: short stacking energy: -41.027 Base-Backbone interact. energy: -0.531 local terms energy: -72.191287 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -5.815 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: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -279.144678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.144678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.181223 (E_RNA) where: Base-Base interactions energy: -175.005 where: short stacking energy: -93.236 Base-Backbone interact. energy: -0.020 local terms energy: -104.156910 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -27.244 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: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -281.938500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.938500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.938500 (E_RNA) where: Base-Base interactions energy: -173.170 where: short stacking energy: -92.644 Base-Backbone interact. energy: -0.030 local terms energy: -108.738664 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -22.267 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: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -275.413459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.413459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.413459 (E_RNA) where: Base-Base interactions energy: -169.707 where: short stacking energy: -95.730 Base-Backbone interact. energy: -0.005 local terms energy: -105.701272 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -26.674 Dist. restrs. and SS energy: 0.000 (S_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: 162 Temperature: 1.050000 Total energy: -276.502722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.502722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.509381 (E_RNA) where: Base-Base interactions energy: -167.160 where: short stacking energy: -86.697 Base-Backbone interact. energy: -0.135 local terms energy: -109.214294 where: bonds (distance) C4'-P energy: -13.728 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -28.000 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: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -197.369582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.369582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.369582 (E_RNA) where: Base-Base interactions energy: -109.597 where: short stacking energy: -50.373 Base-Backbone interact. energy: -0.199 local terms energy: -87.573486 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -11.184 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: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -189.420643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.420643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.420643 (E_RNA) where: Base-Base interactions energy: -105.767 where: short stacking energy: -56.822 Base-Backbone interact. energy: -0.127 local terms energy: -83.527503 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -13.462 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: 7, replica: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -156.930251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.930251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.055876 (E_RNA) where: Base-Base interactions energy: -75.885 where: short stacking energy: -42.500 Base-Backbone interact. energy: -0.192 local terms energy: -80.978890 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -8.801 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: 8, replica: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -160.302105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.302105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.384459 (E_RNA) where: Base-Base interactions energy: -89.654 where: short stacking energy: -58.366 Base-Backbone interact. energy: -0.148 local terms energy: -70.583330 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -11.877 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -4.709 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: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -153.972719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.972719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.972719 (E_RNA) where: Base-Base interactions energy: -80.874 where: short stacking energy: -53.498 Base-Backbone interact. energy: -0.313 local terms energy: -72.785950 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -11.340 flat angles P-C4'-P energy: -14.004 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: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -132.890161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.890161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.903531 (E_RNA) where: Base-Base interactions energy: -65.019 where: short stacking energy: -40.815 Base-Backbone interact. energy: -0.151 local terms energy: -67.732801 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -3.744 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: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -291.924453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.924453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.947082 (E_RNA) where: Base-Base interactions energy: -183.203 where: short stacking energy: -100.653 Base-Backbone interact. energy: -0.003 local terms energy: -108.741232 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -29.333 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: 163 Temperature: 0.950000 Total energy: -280.628925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.628925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.688740 (E_RNA) where: Base-Base interactions energy: -184.514 where: short stacking energy: -99.719 Base-Backbone interact. energy: -0.003 local terms energy: -96.171727 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -27.325 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: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -268.076077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.076077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.076077 (E_RNA) where: Base-Base interactions energy: -167.427 where: short stacking energy: -89.060 Base-Backbone interact. energy: -0.386 local terms energy: -100.263325 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -28.213 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: 4, replica: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -264.344711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.344711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.344711 (E_RNA) where: Base-Base interactions energy: -164.361 where: short stacking energy: -84.896 Base-Backbone interact. energy: -0.217 local terms energy: -99.766922 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -21.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -191.267717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.267717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.679864 (E_RNA) where: Base-Base interactions energy: -112.497 where: short stacking energy: -71.174 Base-Backbone interact. energy: 0.200 local terms energy: -79.382802 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -12.927 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: 6, replica: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -163.560898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.560898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.560898 (E_RNA) where: Base-Base interactions energy: -97.094 where: short stacking energy: -57.335 Base-Backbone interact. energy: 1.116 local terms energy: -67.582891 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -13.258 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -11.268 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: 7, replica: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -168.476431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.476431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.476431 (E_RNA) where: Base-Base interactions energy: -93.862 where: short stacking energy: -64.888 Base-Backbone interact. energy: 0.349 local terms energy: -74.963804 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -3.979 tors. eta vs tors. theta energy: -16.216 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: 8, replica: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -175.724970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.724970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.737900 (E_RNA) where: Base-Base interactions energy: -95.265 where: short stacking energy: -57.147 Base-Backbone interact. energy: -0.212 local terms energy: -80.260776 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -6.803 tors. eta vs tors. theta energy: -15.803 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: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -153.665318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.665318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.818716 (E_RNA) where: Base-Base interactions energy: -82.132 where: short stacking energy: -44.568 Base-Backbone interact. energy: -1.097 local terms energy: -70.589775 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -5.020 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: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -128.439589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.439589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.439589 (E_RNA) where: Base-Base interactions energy: -72.430 where: short stacking energy: -40.909 Base-Backbone interact. energy: -1.359 local terms energy: -54.650725 where: bonds (distance) C4'-P energy: -9.975 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -5.008 tors. eta vs tors. theta energy: -2.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -295.318244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.318244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.318244 (E_RNA) where: Base-Base interactions energy: -185.098 where: short stacking energy: -101.319 Base-Backbone interact. energy: -0.018 local terms energy: -110.202391 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -31.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -295.481153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.481153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.481153 (E_RNA) where: Base-Base interactions energy: -181.192 where: short stacking energy: -102.920 Base-Backbone interact. energy: -0.213 local terms energy: -114.076057 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -31.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -262.677224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.677224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.735349 (E_RNA) where: Base-Base interactions energy: -165.826 where: short stacking energy: -88.341 Base-Backbone interact. energy: -0.273 local terms energy: -96.636363 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -23.158 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: 164 Temperature: 1.050000 Total energy: -258.922881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.922881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.922881 (E_RNA) where: Base-Base interactions energy: -152.365 where: short stacking energy: -85.407 Base-Backbone interact. energy: -0.013 local terms energy: -106.545190 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -26.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -196.070501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.070501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.070501 (E_RNA) where: Base-Base interactions energy: -104.693 where: short stacking energy: -57.122 Base-Backbone interact. energy: -0.537 local terms energy: -90.840638 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -14.533 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -174.765473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.765473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.801365 (E_RNA) where: Base-Base interactions energy: -89.819 where: short stacking energy: -51.148 Base-Backbone interact. energy: -0.725 local terms energy: -84.257957 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -11.420 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: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -165.275096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.275096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.471222 (E_RNA) where: Base-Base interactions energy: -89.174 where: short stacking energy: -54.424 Base-Backbone interact. energy: -0.213 local terms energy: -76.083963 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -7.720 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: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -163.667989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.667989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.667989 (E_RNA) where: Base-Base interactions energy: -100.056 where: short stacking energy: -60.022 Base-Backbone interact. energy: -0.029 local terms energy: -63.582632 where: bonds (distance) C4'-P energy: -12.618 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -15.396 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -8.591 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: 9, replica: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -137.763514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.763514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.902091 (E_RNA) where: Base-Base interactions energy: -74.940 where: short stacking energy: -44.405 Base-Backbone interact. energy: -0.841 local terms energy: -62.121214 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -10.243 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -2.224 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: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -135.718316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.718316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.898818 (E_RNA) where: Base-Base interactions energy: -63.701 where: short stacking energy: -40.563 Base-Backbone interact. energy: -0.252 local terms energy: -71.946789 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -11.405 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -4.789 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: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -294.221996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.221996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.289193 (E_RNA) where: Base-Base interactions energy: -185.734 where: short stacking energy: -104.954 Base-Backbone interact. energy: -0.249 local terms energy: -108.306805 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -29.554 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: 165 Temperature: 0.950000 Total energy: -279.480205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.480205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.497075 (E_RNA) where: Base-Base interactions energy: -170.532 where: short stacking energy: -83.266 Base-Backbone interact. energy: -0.319 local terms energy: -108.646186 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -23.444 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: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -256.599600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.599600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.604228 (E_RNA) where: Base-Base interactions energy: -153.660 where: short stacking energy: -72.420 Base-Backbone interact. energy: -0.286 local terms energy: -102.658178 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -19.070 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: 165 Temperature: 1.050000 Total energy: -278.666073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.666073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.742765 (E_RNA) where: Base-Base interactions energy: -171.035 where: short stacking energy: -99.362 Base-Backbone interact. energy: -0.087 local terms energy: -107.621157 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -31.863 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: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -196.901694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.901694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.901694 (E_RNA) where: Base-Base interactions energy: -112.575 where: short stacking energy: -62.423 Base-Backbone interact. energy: -0.258 local terms energy: -84.068046 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -15.451 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -164.306535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.306535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.306535 (E_RNA) where: Base-Base interactions energy: -86.147 where: short stacking energy: -56.733 Base-Backbone interact. energy: -0.099 local terms energy: -78.060202 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -13.296 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -15.444 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -156.524043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.524043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.532855 (E_RNA) where: Base-Base interactions energy: -78.238 where: short stacking energy: -49.791 Base-Backbone interact. energy: -0.147 local terms energy: -78.148220 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -3.532 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: 5 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -151.526372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.526372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.545848 (E_RNA) where: Base-Base interactions energy: -78.069 where: short stacking energy: -48.953 Base-Backbone interact. energy: -0.080 local terms energy: -73.396568 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -4.883 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: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -161.750147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.750147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.750147 (E_RNA) where: Base-Base interactions energy: -91.800 where: short stacking energy: -47.326 Base-Backbone interact. energy: -0.038 local terms energy: -69.912559 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -12.612 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -11.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -151.361109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.361109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.615722 (E_RNA) where: Base-Base interactions energy: -77.494 where: short stacking energy: -44.431 Base-Backbone interact. energy: -0.321 local terms energy: -73.801173 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -13.605 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -3.790 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: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -303.202879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.202879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.207721 (E_RNA) where: Base-Base interactions energy: -192.177 where: short stacking energy: -109.253 Base-Backbone interact. energy: -0.026 local terms energy: -111.004123 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -29.424 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: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -276.161678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.161678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.161678 (E_RNA) where: Base-Base interactions energy: -172.544 where: short stacking energy: -97.050 Base-Backbone interact. energy: -0.043 local terms energy: -103.574536 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -26.952 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: 3, replica: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -276.455116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.455116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.460309 (E_RNA) where: Base-Base interactions energy: -168.663 where: short stacking energy: -93.598 Base-Backbone interact. energy: -0.016 local terms energy: -107.781165 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -26.873 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: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -271.082326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.082326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.085668 (E_RNA) where: Base-Base interactions energy: -171.826 where: short stacking energy: -92.327 Base-Backbone interact. energy: -0.201 local terms energy: -99.058438 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -22.196 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: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -172.055808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.055808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.166737 (E_RNA) where: Base-Base interactions energy: -90.370 where: short stacking energy: -57.726 Base-Backbone interact. energy: -0.194 local terms energy: -81.602618 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -8.967 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: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -190.514912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.514912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.514912 (E_RNA) where: Base-Base interactions energy: -102.350 where: short stacking energy: -68.276 Base-Backbone interact. energy: -0.124 local terms energy: -88.040647 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -17.550 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -16.203 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: 7, replica: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -163.825015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.825015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.885548 (E_RNA) where: Base-Base interactions energy: -84.730 where: short stacking energy: -50.984 Base-Backbone interact. energy: -0.118 local terms energy: -79.037400 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: -13.111 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: 166 Temperature: 1.250000 Total energy: -156.688701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.688701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.821522 (E_RNA) where: Base-Base interactions energy: -80.880 where: short stacking energy: -45.522 Base-Backbone interact. energy: -0.177 local terms energy: -75.763847 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -14.968 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -5.528 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: 9, replica: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -150.385297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.385297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.385297 (E_RNA) where: Base-Base interactions energy: -73.327 where: short stacking energy: -45.148 Base-Backbone interact. energy: -0.223 local terms energy: -76.835002 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -20.553 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -5.190 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: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -136.902028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.902028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.902028 (E_RNA) where: Base-Base interactions energy: -73.423 where: short stacking energy: -37.684 Base-Backbone interact. energy: -0.141 local terms energy: -63.337993 where: bonds (distance) C4'-P energy: -7.649 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -2.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -290.186878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.186878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.261802 (E_RNA) where: Base-Base interactions energy: -182.514 where: short stacking energy: -103.393 Base-Backbone interact. energy: -0.110 local terms energy: -107.637997 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -28.956 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: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -268.603710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.603710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.641027 (E_RNA) where: Base-Base interactions energy: -164.346 where: short stacking energy: -95.748 Base-Backbone interact. energy: -0.103 local terms energy: -104.192105 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -28.681 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: 167 Temperature: 1.000000 Total energy: -275.305647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.305647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.305647 (E_RNA) where: Base-Base interactions energy: -166.878 where: short stacking energy: -91.049 Base-Backbone interact. energy: -0.370 local terms energy: -108.057460 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -26.247 Dist. restrs. and SS energy: 0.000 (S_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: 167 Temperature: 1.050000 Total energy: -250.561342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.561342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.653977 (E_RNA) where: Base-Base interactions energy: -153.418 where: short stacking energy: -80.164 Base-Backbone interact. energy: -0.071 local terms energy: -97.165745 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -20.679 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -22.283 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: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -172.159973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.159973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.167216 (E_RNA) where: Base-Base interactions energy: -102.545 where: short stacking energy: -62.986 Base-Backbone interact. energy: 1.639 local terms energy: -71.261278 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -4.972 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: 167 Temperature: 1.150000 Total energy: -159.810948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.810948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.840060 (E_RNA) where: Base-Base interactions energy: -77.554 where: short stacking energy: -46.639 Base-Backbone interact. energy: -0.154 local terms energy: -82.132203 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -9.652 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: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -175.722351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.722351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.745122 (E_RNA) where: Base-Base interactions energy: -98.812 where: short stacking energy: -53.144 Base-Backbone interact. energy: 1.347 local terms energy: -78.279712 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -16.385 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -9.665 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: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -147.300749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.300749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.300749 (E_RNA) where: Base-Base interactions energy: -72.371 where: short stacking energy: -41.576 Base-Backbone interact. energy: 2.504 local terms energy: -77.433126 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -6.914 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -138.318216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.318216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.329593 (E_RNA) where: Base-Base interactions energy: -65.043 where: short stacking energy: -39.514 Base-Backbone interact. energy: -0.335 local terms energy: -72.951835 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -4.421 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: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -125.656584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.656584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.656584 (E_RNA) where: Base-Base interactions energy: -62.855 where: short stacking energy: -34.197 Base-Backbone interact. energy: -0.294 local terms energy: -62.507467 where: bonds (distance) C4'-P energy: -11.582 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -13.180 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -10.694 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: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -292.527995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.527995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.604634 (E_RNA) where: Base-Base interactions energy: -187.615 where: short stacking energy: -106.621 Base-Backbone interact. energy: -0.146 local terms energy: -104.843882 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -28.169 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: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -286.172741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.172741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.172741 (E_RNA) where: Base-Base interactions energy: -177.818 where: short stacking energy: -99.486 Base-Backbone interact. energy: -0.017 local terms energy: -108.337904 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -29.962 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: 3, replica: 9 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -269.627786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.627786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.627786 (E_RNA) where: Base-Base interactions energy: -168.491 where: short stacking energy: -89.986 Base-Backbone interact. energy: -0.004 local terms energy: -101.132309 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -22.621 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: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -261.225352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.225352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.310447 (E_RNA) where: Base-Base interactions energy: -158.534 where: short stacking energy: -84.496 Base-Backbone interact. energy: -0.006 local terms energy: -102.770603 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -26.540 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: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -187.831637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.831637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.958813 (E_RNA) where: Base-Base interactions energy: -101.497 where: short stacking energy: -65.276 Base-Backbone interact. energy: -0.203 local terms energy: -86.258429 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -12.218 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: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -165.609598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.609598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.609598 (E_RNA) where: Base-Base interactions energy: -87.250 where: short stacking energy: -56.277 Base-Backbone interact. energy: -0.597 local terms energy: -77.762952 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -8.802 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -153.818390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.818390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.895372 (E_RNA) where: Base-Base interactions energy: -74.356 where: short stacking energy: -47.812 Base-Backbone interact. energy: -0.093 local terms energy: -79.446424 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -10.310 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: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -157.650964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.650964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.676905 (E_RNA) where: Base-Base interactions energy: -88.244 where: short stacking energy: -52.462 Base-Backbone interact. energy: 0.194 local terms energy: -69.627430 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -7.503 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: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -137.216099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.216099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.216099 (E_RNA) where: Base-Base interactions energy: -77.389 where: short stacking energy: -40.648 Base-Backbone interact. energy: -0.616 local terms energy: -59.210501 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -13.142 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -7.969 tors. eta vs tors. theta energy: 0.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -131.851186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.851186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.880816 (E_RNA) where: Base-Base interactions energy: -70.181 where: short stacking energy: -40.832 Base-Backbone interact. energy: -0.335 local terms energy: -61.364359 where: bonds (distance) C4'-P energy: -7.374 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -14.314 flat angles P-C4'-P energy: -9.537 tors. eta vs tors. theta energy: -7.311 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: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -297.876768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.876768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.908539 (E_RNA) where: Base-Base interactions energy: -179.304 where: short stacking energy: -100.454 Base-Backbone interact. energy: -0.032 local terms energy: -118.572412 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -31.038 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: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -297.628781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.628781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.628781 (E_RNA) where: Base-Base interactions energy: -187.183 where: short stacking energy: -108.115 Base-Backbone interact. energy: -0.002 local terms energy: -110.443499 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -32.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -251.021058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.021058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.086220 (E_RNA) where: Base-Base interactions energy: -153.871 where: short stacking energy: -84.987 Base-Backbone interact. energy: -0.152 local terms energy: -97.063443 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -22.221 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: 169 Temperature: 1.050000 Total energy: -251.336203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.336203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.753719 (E_RNA) where: Base-Base interactions energy: -152.268 where: short stacking energy: -74.953 Base-Backbone interact. energy: -0.272 local terms energy: -99.213835 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -25.161 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: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -181.400034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.400034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.407391 (E_RNA) where: Base-Base interactions energy: -97.096 where: short stacking energy: -57.010 Base-Backbone interact. energy: -0.033 local terms energy: -84.277779 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -11.088 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: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -165.494555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.494555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.494555 (E_RNA) where: Base-Base interactions energy: -83.965 where: short stacking energy: -57.938 Base-Backbone interact. energy: -0.121 local terms energy: -81.408910 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -8.485 tors. eta vs tors. theta energy: -14.436 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: 7, replica: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -157.640270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.640270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.760357 (E_RNA) where: Base-Base interactions energy: -75.692 where: short stacking energy: -55.107 Base-Backbone interact. energy: -0.237 local terms energy: -81.830824 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: -12.790 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: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -145.314471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.314471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.314471 (E_RNA) where: Base-Base interactions energy: -69.943 where: short stacking energy: -41.764 Base-Backbone interact. energy: -0.321 local terms energy: -75.050878 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -4.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -144.119519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.119519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.162012 (E_RNA) where: Base-Base interactions energy: -73.015 where: short stacking energy: -37.703 Base-Backbone interact. energy: -0.216 local terms energy: -70.930340 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -14.129 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -7.543 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: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -137.520844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.520844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.543485 (E_RNA) where: Base-Base interactions energy: -71.191 where: short stacking energy: -44.200 Base-Backbone interact. energy: -0.450 local terms energy: -65.902348 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -5.384 tors. eta vs tors. theta energy: -3.636 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: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -302.099370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.099370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.295545 (E_RNA) where: Base-Base interactions energy: -191.625 where: short stacking energy: -105.005 Base-Backbone interact. energy: -0.470 local terms energy: -110.200506 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -32.448 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: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -290.075572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.075572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.075572 (E_RNA) where: Base-Base interactions energy: -184.405 where: short stacking energy: -103.626 Base-Backbone interact. energy: -0.039 local terms energy: -105.631520 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -28.108 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: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -261.216562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.216562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.251976 (E_RNA) where: Base-Base interactions energy: -167.415 where: short stacking energy: -96.735 Base-Backbone interact. energy: -0.316 local terms energy: -93.521354 where: bonds (distance) C4'-P energy: -11.916 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -20.852 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: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -250.465072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.465072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.082873 (E_RNA) where: Base-Base interactions energy: -152.919 where: short stacking energy: -78.371 Base-Backbone interact. energy: -0.026 local terms energy: -98.138783 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -18.862 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -203.409784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.409784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.072506 (E_RNA) where: Base-Base interactions energy: -115.221 where: short stacking energy: -67.667 Base-Backbone interact. energy: -0.222 local terms energy: -88.629821 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -19.096 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. 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: -160.874578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.874578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.895929 (E_RNA) where: Base-Base interactions energy: -85.080 where: short stacking energy: -48.127 Base-Backbone interact. energy: -0.141 local terms energy: -75.674907 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -3.693 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: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -157.804729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.804729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.045242 (E_RNA) where: Base-Base interactions energy: -76.953 where: short stacking energy: -49.519 Base-Backbone interact. energy: -0.179 local terms energy: -80.913351 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -12.016 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -9.643 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: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -154.294568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.294568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.398642 (E_RNA) where: Base-Base interactions energy: -90.842 where: short stacking energy: -52.454 Base-Backbone interact. energy: -0.190 local terms energy: -63.366789 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -15.060 flat angles P-C4'-P energy: -6.596 tors. eta vs tors. theta energy: -7.951 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: 9, replica: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -139.178050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.178050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.188213 (E_RNA) where: Base-Base interactions energy: -73.818 where: short stacking energy: -37.421 Base-Backbone interact. energy: -0.381 local terms energy: -64.989862 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -12.809 flat angles P-C4'-P energy: -5.728 tors. eta vs tors. theta energy: -4.734 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: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -131.000359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.000359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.000359 (E_RNA) where: Base-Base interactions energy: -63.757 where: short stacking energy: -37.016 Base-Backbone interact. energy: -0.177 local terms energy: -67.066389 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -16.690 flat angles P-C4'-P energy: -7.553 tors. eta vs tors. theta energy: -3.122 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: 1, replica: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -301.964590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.964590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.004176 (E_RNA) where: Base-Base interactions energy: -194.433 where: short stacking energy: -114.390 Base-Backbone interact. energy: -0.045 local terms energy: -107.526861 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -34.992 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: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -269.331592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.331592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.331592 (E_RNA) where: Base-Base interactions energy: -161.908 where: short stacking energy: -92.529 Base-Backbone interact. energy: -0.014 local terms energy: -107.409868 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -24.278 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: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -266.333857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.333857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.359429 (E_RNA) where: Base-Base interactions energy: -169.570 where: short stacking energy: -86.197 Base-Backbone interact. energy: -0.423 local terms energy: -96.366056 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -24.279 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: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -256.267774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.267774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.271829 (E_RNA) where: Base-Base interactions energy: -171.784 where: short stacking energy: -87.759 Base-Backbone interact. energy: -0.128 local terms energy: -84.359237 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -14.351 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -7.374 tors. eta vs tors. theta energy: -20.512 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: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -188.071062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.071062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.071062 (E_RNA) where: Base-Base interactions energy: -108.401 where: short stacking energy: -68.314 Base-Backbone interact. energy: 0.486 local terms energy: -80.156212 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -13.688 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -10.826 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: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -169.595766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.595766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.595766 (E_RNA) where: Base-Base interactions energy: -87.300 where: short stacking energy: -59.307 Base-Backbone interact. energy: -0.099 local terms energy: -82.196884 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -11.026 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: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -183.051231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.051231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.140380 (E_RNA) where: Base-Base interactions energy: -109.821 where: short stacking energy: -51.178 Base-Backbone interact. energy: -0.564 local terms energy: -72.755744 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -7.614 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: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -175.311689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.311689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.363313 (E_RNA) where: Base-Base interactions energy: -97.610 where: short stacking energy: -55.826 Base-Backbone interact. energy: -0.036 local terms energy: -77.717021 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -14.447 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -12.941 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: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -147.116179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.116179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.149037 (E_RNA) where: Base-Base interactions energy: -70.048 where: short stacking energy: -40.747 Base-Backbone interact. energy: -0.427 local terms energy: -76.674459 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -10.118 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: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -134.276176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.276176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.276176 (E_RNA) where: Base-Base interactions energy: -72.494 where: short stacking energy: -40.335 Base-Backbone interact. energy: -0.064 local terms energy: -61.718907 where: bonds (distance) C4'-P energy: -10.780 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -13.154 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -7.227 Dist. restrs. and SS energy: 0.000 (S_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: 172 Temperature: 0.900000 Total energy: -285.152387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.152387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.254327 (E_RNA) where: Base-Base interactions energy: -178.229 where: short stacking energy: -96.819 Base-Backbone interact. energy: -0.145 local terms energy: -106.880487 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -29.060 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: 172 Temperature: 0.950000 Total energy: -276.958670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.958670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.958670 (E_RNA) where: Base-Base interactions energy: -170.886 where: short stacking energy: -99.464 Base-Backbone interact. energy: -0.013 local terms energy: -106.059869 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -26.541 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: 3, replica: 9 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -259.573812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.573812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.057927 (E_RNA) where: Base-Base interactions energy: -160.710 where: short stacking energy: -83.278 Base-Backbone interact. energy: -0.276 local terms energy: -99.071754 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -24.395 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: 4, replica: 6 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -279.929009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.929009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.929205 (E_RNA) where: Base-Base interactions energy: -179.057 where: short stacking energy: -88.972 Base-Backbone interact. energy: -0.158 local terms energy: -100.714652 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -27.954 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: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -165.762458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.762458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.780846 (E_RNA) where: Base-Base interactions energy: -80.590 where: short stacking energy: -50.032 Base-Backbone interact. energy: -0.394 local terms energy: -84.796684 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -10.494 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: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -191.627798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.627798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.641746 (E_RNA) where: Base-Base interactions energy: -106.980 where: short stacking energy: -65.777 Base-Backbone interact. energy: -0.322 local terms energy: -84.340215 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -12.689 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: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -188.134321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.134321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.145732 (E_RNA) where: Base-Base interactions energy: -112.187 where: short stacking energy: -55.998 Base-Backbone interact. energy: -0.573 local terms energy: -75.385723 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -13.194 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -14.413 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: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -167.488617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.488617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.488617 (E_RNA) where: Base-Base interactions energy: -88.224 where: short stacking energy: -44.915 Base-Backbone interact. energy: -0.140 local terms energy: -79.125081 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -16.103 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -9.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -148.491824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.491824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.512562 (E_RNA) where: Base-Base interactions energy: -75.468 where: short stacking energy: -41.603 Base-Backbone interact. energy: -0.350 local terms energy: -72.693954 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -8.577 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: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -146.876030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.876030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.876030 (E_RNA) where: Base-Base interactions energy: -73.270 where: short stacking energy: -42.408 Base-Backbone interact. energy: -0.015 local terms energy: -73.590761 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -13.645 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -9.307 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: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -289.400265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.400265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.456803 (E_RNA) where: Base-Base interactions energy: -182.234 where: short stacking energy: -102.722 Base-Backbone interact. energy: -0.018 local terms energy: -107.204611 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -31.262 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: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -272.306440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.306440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.306440 (E_RNA) where: Base-Base interactions energy: -177.426 where: short stacking energy: -100.836 Base-Backbone interact. energy: 1.581 local terms energy: -96.461335 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -25.098 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: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -290.721810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.721810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.736931 (E_RNA) where: Base-Base interactions energy: -179.671 where: short stacking energy: -104.247 Base-Backbone interact. energy: -0.005 local terms energy: -111.061682 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -32.675 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: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -283.303274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.303274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.356033 (E_RNA) where: Base-Base interactions energy: -175.666 where: short stacking energy: -94.699 Base-Backbone interact. energy: -0.091 local terms energy: -107.599419 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -28.448 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: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -177.447810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.447810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.453472 (E_RNA) where: Base-Base interactions energy: -99.529 where: short stacking energy: -63.413 Base-Backbone interact. energy: -0.196 local terms energy: -77.728584 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -13.634 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -13.872 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: 173 Temperature: 1.150000 Total energy: -183.567425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.567425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.577333 (E_RNA) where: Base-Base interactions energy: -105.009 where: short stacking energy: -49.961 Base-Backbone interact. energy: 0.490 local terms energy: -79.058387 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -19.821 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -10.302 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: 173 Temperature: 1.200000 Total energy: -161.002119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.002119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.002119 (E_RNA) where: Base-Base interactions energy: -85.595 where: short stacking energy: -48.309 Base-Backbone interact. energy: -0.198 local terms energy: -75.209221 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -6.906 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: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -165.145848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.145848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.272413 (E_RNA) where: Base-Base interactions energy: -96.747 where: short stacking energy: -53.800 Base-Backbone interact. energy: -0.016 local terms energy: -68.509390 where: bonds (distance) C4'-P energy: -13.711 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -7.064 tors. eta vs tors. theta energy: -10.265 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: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -141.582908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.582908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.582908 (E_RNA) where: Base-Base interactions energy: -71.437 where: short stacking energy: -42.489 Base-Backbone interact. energy: 0.602 local terms energy: -70.748542 where: bonds (distance) C4'-P energy: -12.742 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -4.763 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: 10, replica: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -126.312578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.312578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.312578 (E_RNA) where: Base-Base interactions energy: -65.246 where: short stacking energy: -32.953 Base-Backbone interact. energy: -0.302 local terms energy: -60.764496 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -8.207 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -2.215 Dist. restrs. and SS energy: 0.000 (S_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: 174 Temperature: 0.900000 Total energy: -297.656899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.656899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.661424 (E_RNA) where: Base-Base interactions energy: -185.917 where: short stacking energy: -100.018 Base-Backbone interact. energy: -0.088 local terms energy: -111.655791 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -33.287 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: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -282.986479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.986479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.986479 (E_RNA) where: Base-Base interactions energy: -176.040 where: short stacking energy: -96.048 Base-Backbone interact. energy: -0.013 local terms energy: -106.933545 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -28.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -277.589611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.589611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.957053 (E_RNA) where: Base-Base interactions energy: -172.808 where: short stacking energy: -92.085 Base-Backbone interact. energy: -0.049 local terms energy: -105.099752 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -29.348 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -276.743475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.743475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.775912 (E_RNA) where: Base-Base interactions energy: -180.961 where: short stacking energy: -106.029 Base-Backbone interact. energy: -0.012 local terms energy: -95.802654 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -30.071 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: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -239.604846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.604846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.604846 (E_RNA) where: Base-Base interactions energy: -147.451 where: short stacking energy: -92.479 Base-Backbone interact. energy: -0.116 local terms energy: -92.037788 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -24.883 Dist. restrs. and SS energy: -0.000 (S_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: 174 Temperature: 1.150000 Total energy: -175.292832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.292832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.382558 (E_RNA) where: Base-Base interactions energy: -93.730 where: short stacking energy: -52.630 Base-Backbone interact. energy: 1.043 local terms energy: -82.695620 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -10.845 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: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -181.482367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.482367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.545637 (E_RNA) where: Base-Base interactions energy: -88.186 where: short stacking energy: -55.244 Base-Backbone interact. energy: -0.223 local terms energy: -93.137153 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -13.087 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: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -163.510118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.510118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.530575 (E_RNA) where: Base-Base interactions energy: -85.580 where: short stacking energy: -57.294 Base-Backbone interact. energy: -0.221 local terms energy: -77.729865 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -16.156 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -11.165 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: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -140.070488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.070488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.196149 (E_RNA) where: Base-Base interactions energy: -64.804 where: short stacking energy: -41.397 Base-Backbone interact. energy: -0.119 local terms energy: -75.272958 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -8.107 tors. eta vs tors. theta energy: -9.060 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: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -135.990594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.990594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.209500 (E_RNA) where: Base-Base interactions energy: -71.841 where: short stacking energy: -41.380 Base-Backbone interact. energy: -0.077 local terms energy: -64.291371 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -13.196 flat angles C4'-P-C4' energy: -11.310 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -6.980 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: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -294.865335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.865335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.865335 (E_RNA) where: Base-Base interactions energy: -183.238 where: short stacking energy: -107.370 Base-Backbone interact. energy: 0.496 local terms energy: -112.123144 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -32.484 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: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -288.076689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.076689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.286232 (E_RNA) where: Base-Base interactions energy: -186.401 where: short stacking energy: -103.101 Base-Backbone interact. energy: -0.104 local terms energy: -101.781418 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -30.211 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: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -265.587155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.587155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.587155 (E_RNA) where: Base-Base interactions energy: -166.960 where: short stacking energy: -93.481 Base-Backbone interact. energy: 0.421 local terms energy: -99.047664 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -24.001 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: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -235.412950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.412950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.631075 (E_RNA) where: Base-Base interactions energy: -133.910 where: short stacking energy: -74.172 Base-Backbone interact. energy: -0.113 local terms energy: -101.608537 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -24.438 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: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -248.008575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.008575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.039227 (E_RNA) where: Base-Base interactions energy: -147.771 where: short stacking energy: -74.039 Base-Backbone interact. energy: -0.134 local terms energy: -100.135143 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -21.442 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: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -180.673481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.673481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.725749 (E_RNA) where: Base-Base interactions energy: -111.426 where: short stacking energy: -64.196 Base-Backbone interact. energy: -0.121 local terms energy: -69.178115 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -2.384 tors. eta vs tors. theta energy: -9.298 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: 175 Temperature: 1.200000 Total energy: -163.184889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.184889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.244791 (E_RNA) where: Base-Base interactions energy: -90.623 where: short stacking energy: -50.032 Base-Backbone interact. energy: -0.117 local terms energy: -72.504274 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -2.585 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: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -142.518909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.518909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.533443 (E_RNA) where: Base-Base interactions energy: -72.380 where: short stacking energy: -40.752 Base-Backbone interact. energy: -0.635 local terms energy: -69.518354 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -6.067 tors. eta vs tors. theta energy: -9.001 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: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -122.764811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.764811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.777726 (E_RNA) where: Base-Base interactions energy: -57.111 where: short stacking energy: -24.725 Base-Backbone interact. energy: -0.126 local terms energy: -65.540537 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -3.670 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: 175 Temperature: 1.350000 Total energy: -139.340524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.340524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.354231 (E_RNA) where: Base-Base interactions energy: -79.017 where: short stacking energy: -51.395 Base-Backbone interact. energy: -0.105 local terms energy: -60.232000 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -13.543 flat angles C4'-P-C4' energy: -11.155 flat angles P-C4'-P energy: -8.438 tors. eta vs tors. theta energy: -8.738 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: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -299.946143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.946143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.975950 (E_RNA) where: Base-Base interactions energy: -190.214 where: short stacking energy: -104.257 Base-Backbone interact. energy: -0.003 local terms energy: -109.759001 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -29.794 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: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -282.564199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.564199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.565263 (E_RNA) where: Base-Base interactions energy: -178.839 where: short stacking energy: -96.045 Base-Backbone interact. energy: -0.001 local terms energy: -103.724699 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -24.902 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: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -275.149293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.149293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.149293 (E_RNA) where: Base-Base interactions energy: -175.643 where: short stacking energy: -91.802 Base-Backbone interact. energy: -0.313 local terms energy: -99.193047 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -24.926 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: 4, replica: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -208.382133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.382133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.396823 (E_RNA) where: Base-Base interactions energy: -121.926 where: short stacking energy: -64.123 Base-Backbone interact. energy: 0.186 local terms energy: -86.656820 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -11.837 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: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -243.158172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.158172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.251663 (E_RNA) where: Base-Base interactions energy: -149.909 where: short stacking energy: -78.225 Base-Backbone interact. energy: -0.141 local terms energy: -93.200719 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -24.808 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: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -166.554674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.554674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.609335 (E_RNA) where: Base-Base interactions energy: -92.494 where: short stacking energy: -53.591 Base-Backbone interact. energy: 0.261 local terms energy: -74.376472 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -11.177 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -12.434 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: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -178.967416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.967416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.967416 (E_RNA) where: Base-Base interactions energy: -101.063 where: short stacking energy: -47.680 Base-Backbone interact. energy: -0.315 local terms energy: -77.590227 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -12.240 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: 8, replica: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -154.691506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.691506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.751108 (E_RNA) where: Base-Base interactions energy: -75.137 where: short stacking energy: -47.624 Base-Backbone interact. energy: -0.453 local terms energy: -79.160906 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -12.774 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: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -138.791486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.791486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.883481 (E_RNA) where: Base-Base interactions energy: -64.536 where: short stacking energy: -40.777 Base-Backbone interact. energy: -0.324 local terms energy: -74.023942 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -0.460 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: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -137.762107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.762107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.859126 (E_RNA) where: Base-Base interactions energy: -82.072 where: short stacking energy: -46.323 Base-Backbone interact. energy: -0.191 local terms energy: -55.596517 where: bonds (distance) C4'-P energy: -12.966 bonds (distance) P-C4' energy: -13.707 flat angles C4'-P-C4' energy: -12.405 flat angles P-C4'-P energy: -8.381 tors. eta vs tors. theta energy: -8.139 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: 1, replica: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -307.484657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.484657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.501633 (E_RNA) where: Base-Base interactions energy: -201.013 where: short stacking energy: -109.620 Base-Backbone interact. energy: -0.029 local terms energy: -106.459554 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -32.207 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: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -291.222281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.222281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.251220 (E_RNA) where: Base-Base interactions energy: -183.861 where: short stacking energy: -100.076 Base-Backbone interact. energy: -0.068 local terms energy: -107.322340 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -31.003 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: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -278.272978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.272978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.272978 (E_RNA) where: Base-Base interactions energy: -177.009 where: short stacking energy: -95.912 Base-Backbone interact. energy: -0.073 local terms energy: -101.190233 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -24.482 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: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -257.674622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.674622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.674622 (E_RNA) where: Base-Base interactions energy: -163.457 where: short stacking energy: -86.874 Base-Backbone interact. energy: -0.098 local terms energy: -94.119492 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -22.858 Dist. restrs. and SS energy: 0.000 (S_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: 177 Temperature: 1.100000 Total energy: -212.877533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.877533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.892965 (E_RNA) where: Base-Base interactions energy: -128.594 where: short stacking energy: -61.680 Base-Backbone interact. energy: 0.632 local terms energy: -84.931130 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -13.746 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: 177 Temperature: 1.150000 Total energy: -197.071611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.071611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.084228 (E_RNA) where: Base-Base interactions energy: -116.492 where: short stacking energy: -58.226 Base-Backbone interact. energy: -0.667 local terms energy: -79.924748 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -12.660 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: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -168.712344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.712344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.854840 (E_RNA) where: Base-Base interactions energy: -97.322 where: short stacking energy: -55.294 Base-Backbone interact. energy: 0.035 local terms energy: -71.568040 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -5.765 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: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -149.009352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.009352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.018389 (E_RNA) where: Base-Base interactions energy: -81.897 where: short stacking energy: -49.846 Base-Backbone interact. energy: -0.149 local terms energy: -66.972466 where: bonds (distance) C4'-P energy: -13.682 bonds (distance) P-C4' energy: -11.402 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -8.772 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: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -154.948587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.948587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.948587 (E_RNA) where: Base-Base interactions energy: -83.810 where: short stacking energy: -57.091 Base-Backbone interact. energy: -0.383 local terms energy: -70.755562 where: bonds (distance) C4'-P energy: -10.571 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -7.312 tors. eta vs tors. theta energy: -15.996 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: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -143.215114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.215114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.307993 (E_RNA) where: Base-Base interactions energy: -78.526 where: short stacking energy: -48.432 Base-Backbone interact. energy: -0.214 local terms energy: -64.567805 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -8.743 tors. eta vs tors. theta energy: -5.718 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: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -308.205082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.205082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.229529 (E_RNA) where: Base-Base interactions energy: -189.086 where: short stacking energy: -106.202 Base-Backbone interact. energy: -0.007 local terms energy: -119.136090 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -34.038 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: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -291.509997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.509997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.535675 (E_RNA) where: Base-Base interactions energy: -182.564 where: short stacking energy: -100.156 Base-Backbone interact. energy: -0.097 local terms energy: -108.875283 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -29.940 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: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -272.640009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.640009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.640009 (E_RNA) where: Base-Base interactions energy: -165.363 where: short stacking energy: -88.301 Base-Backbone interact. energy: -0.003 local terms energy: -107.273323 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -23.272 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: 4, replica: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -261.794013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.794013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.832769 (E_RNA) where: Base-Base interactions energy: -167.015 where: short stacking energy: -91.600 Base-Backbone interact. energy: -0.641 local terms energy: -94.176515 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -26.445 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: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -200.662136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.662136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.662136 (E_RNA) where: Base-Base interactions energy: -123.654 where: short stacking energy: -60.427 Base-Backbone interact. energy: -0.879 local terms energy: -76.129371 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -6.386 tors. eta vs tors. theta energy: -9.841 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: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -204.872453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.872453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.109503 (E_RNA) where: Base-Base interactions energy: -113.225 where: short stacking energy: -59.331 Base-Backbone interact. energy: 0.149 local terms energy: -92.033008 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -18.757 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: 7, replica: 8 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -167.366046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.366046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.366046 (E_RNA) where: Base-Base interactions energy: -78.211 where: short stacking energy: -52.262 Base-Backbone interact. energy: -0.213 local terms energy: -88.941439 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -14.645 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: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -156.060947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.060947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.060947 (E_RNA) where: Base-Base interactions energy: -74.306 where: short stacking energy: -45.309 Base-Backbone interact. energy: -0.538 local terms energy: -81.217863 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -6.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -135.486372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.486372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.517773 (E_RNA) where: Base-Base interactions energy: -70.736 where: short stacking energy: -43.286 Base-Backbone interact. energy: -0.503 local terms energy: -64.278362 where: bonds (distance) C4'-P energy: -12.552 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -5.435 tors. eta vs tors. theta energy: -6.978 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: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -139.967656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.967656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.993312 (E_RNA) where: Base-Base interactions energy: -69.496 where: short stacking energy: -38.602 Base-Backbone interact. energy: -0.187 local terms energy: -70.310162 where: bonds (distance) C4'-P energy: -14.618 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -2.470 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: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -306.493599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.493599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.526169 (E_RNA) where: Base-Base interactions energy: -192.125 where: short stacking energy: -108.188 Base-Backbone interact. energy: -0.009 local terms energy: -114.392179 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -32.095 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: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -282.642139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.642139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.365888 (E_RNA) where: Base-Base interactions energy: -180.490 where: short stacking energy: -96.117 Base-Backbone interact. energy: -0.525 local terms energy: -102.350919 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -31.853 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: 3, replica: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -260.170900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.170900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.170900 (E_RNA) where: Base-Base interactions energy: -161.721 where: short stacking energy: -78.667 Base-Backbone interact. energy: -0.004 local terms energy: -98.445602 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -22.184 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: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -254.648697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.648697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.648697 (E_RNA) where: Base-Base interactions energy: -150.871 where: short stacking energy: -85.709 Base-Backbone interact. energy: -0.174 local terms energy: -103.604238 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -27.303 Dist. restrs. and SS energy: 0.000 (S_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: 179 Temperature: 1.100000 Total energy: -210.549830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.549830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.584639 (E_RNA) where: Base-Base interactions energy: -126.511 where: short stacking energy: -71.081 Base-Backbone interact. energy: 0.114 local terms energy: -84.187541 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -12.714 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: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -193.091362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.091362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.097985 (E_RNA) where: Base-Base interactions energy: -109.621 where: short stacking energy: -59.106 Base-Backbone interact. energy: -0.129 local terms energy: -83.347960 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -14.647 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -12.602 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: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -165.106704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.106704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.123013 (E_RNA) where: Base-Base interactions energy: -88.080 where: short stacking energy: -59.396 Base-Backbone interact. energy: -0.296 local terms energy: -76.746515 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -10.866 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: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -148.139908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.139908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.220466 (E_RNA) where: Base-Base interactions energy: -72.217 where: short stacking energy: -40.290 Base-Backbone interact. energy: -0.246 local terms energy: -75.757106 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -8.545 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: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -136.371101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.371101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.424008 (E_RNA) where: Base-Base interactions energy: -66.235 where: short stacking energy: -36.729 Base-Backbone interact. energy: 0.800 local terms energy: -70.989246 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -15.332 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -5.561 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: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -125.961715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.961715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.961715 (E_RNA) where: Base-Base interactions energy: -72.401 where: short stacking energy: -43.430 Base-Backbone interact. energy: -0.029 local terms energy: -53.532075 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -15.175 flat angles C4'-P-C4' energy: -13.209 flat angles P-C4'-P energy: -4.943 tors. eta vs tors. theta energy: -1.580 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: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -287.963939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.963939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.982351 (E_RNA) where: Base-Base interactions energy: -176.795 where: short stacking energy: -98.865 Base-Backbone interact. energy: -0.013 local terms energy: -111.174627 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -29.606 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: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -287.030176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.030176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.050483 (E_RNA) where: Base-Base interactions energy: -179.283 where: short stacking energy: -97.620 Base-Backbone interact. energy: -0.034 local terms energy: -107.733477 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -29.398 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: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -274.120695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.120695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.214937 (E_RNA) where: Base-Base interactions energy: -169.709 where: short stacking energy: -95.171 Base-Backbone interact. energy: -0.028 local terms energy: -104.478268 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -26.648 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: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -261.448853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.448853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.545179 (E_RNA) where: Base-Base interactions energy: -167.715 where: short stacking energy: -91.572 Base-Backbone interact. energy: -0.067 local terms energy: -93.763882 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -24.112 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: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -209.143290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.143290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.143290 (E_RNA) where: Base-Base interactions energy: -114.205 where: short stacking energy: -59.304 Base-Backbone interact. energy: -0.114 local terms energy: -94.823721 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -20.009 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: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -190.884008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.884008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.987323 (E_RNA) where: Base-Base interactions energy: -109.631 where: short stacking energy: -69.680 Base-Backbone interact. energy: -0.032 local terms energy: -81.324632 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -19.122 flat angles P-C4'-P energy: -6.216 tors. eta vs tors. theta energy: -21.110 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: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -160.293510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.293510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.695702 (E_RNA) where: Base-Base interactions energy: -84.923 where: short stacking energy: -45.258 Base-Backbone interact. energy: -0.327 local terms energy: -75.446455 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -5.412 tors. eta vs tors. theta energy: -11.061 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -140.831599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.831599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.914785 (E_RNA) where: Base-Base interactions energy: -71.382 where: short stacking energy: -47.373 Base-Backbone interact. energy: -0.149 local terms energy: -69.384005 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -4.538 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: 9, replica: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -144.969243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.969243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.283100 (E_RNA) where: Base-Base interactions energy: -74.400 where: short stacking energy: -49.549 Base-Backbone interact. energy: -0.059 local terms energy: -70.824222 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -7.873 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: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -122.260487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.260487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.448704 (E_RNA) where: Base-Base interactions energy: -59.605 where: short stacking energy: -35.151 Base-Backbone interact. energy: -0.233 local terms energy: -62.610512 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -14.558 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -3.786 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: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -294.094861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.094861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.094861 (E_RNA) where: Base-Base interactions energy: -182.044 where: short stacking energy: -97.367 Base-Backbone interact. energy: -0.063 local terms energy: -111.988212 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -29.063 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: 2, replica: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -265.884596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.884596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.893681 (E_RNA) where: Base-Base interactions energy: -164.945 where: short stacking energy: -90.518 Base-Backbone interact. energy: -0.021 local terms energy: -100.927731 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -26.150 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: 181 Temperature: 1.000000 Total energy: -271.815356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.815356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.815356 (E_RNA) where: Base-Base interactions energy: -161.821 where: short stacking energy: -88.432 Base-Backbone interact. energy: -0.029 local terms energy: -109.965641 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -29.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -254.798197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.798197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.820178 (E_RNA) where: Base-Base interactions energy: -154.585 where: short stacking energy: -78.851 Base-Backbone interact. energy: -0.063 local terms energy: -100.172741 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -25.957 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: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -212.403925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.403925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.403925 (E_RNA) where: Base-Base interactions energy: -125.318 where: short stacking energy: -68.693 Base-Backbone interact. energy: -0.307 local terms energy: -86.778834 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -12.344 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: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -207.666725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.666725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.676222 (E_RNA) where: Base-Base interactions energy: -121.694 where: short stacking energy: -68.437 Base-Backbone interact. energy: -0.183 local terms energy: -85.799443 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -13.488 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: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -177.329599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.329599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.447679 (E_RNA) where: Base-Base interactions energy: -96.538 where: short stacking energy: -55.257 Base-Backbone interact. energy: -0.131 local terms energy: -80.779599 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -18.699 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -12.327 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: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -154.356533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.356533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.420165 (E_RNA) where: Base-Base interactions energy: -77.743 where: short stacking energy: -50.900 Base-Backbone interact. energy: -0.128 local terms energy: -76.548771 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -8.201 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: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -140.492466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.492466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.492466 (E_RNA) where: Base-Base interactions energy: -75.598 where: short stacking energy: -43.958 Base-Backbone interact. energy: -0.066 local terms energy: -64.828506 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -5.120 tors. eta vs tors. theta energy: -2.099 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: 10, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -133.081318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.081318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.214193 (E_RNA) where: Base-Base interactions energy: -69.983 where: short stacking energy: -46.291 Base-Backbone interact. energy: -0.681 local terms energy: -62.549536 where: bonds (distance) C4'-P energy: -12.862 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -15.375 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -1.756 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: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -298.086313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.086313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.086313 (E_RNA) where: Base-Base interactions energy: -181.559 where: short stacking energy: -98.292 Base-Backbone interact. energy: -0.021 local terms energy: -116.507031 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -30.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -278.011797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.011797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.011797 (E_RNA) where: Base-Base interactions energy: -165.909 where: short stacking energy: -96.464 Base-Backbone interact. energy: -0.227 local terms energy: -111.876299 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -26.866 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: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -261.296416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.296416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.605028 (E_RNA) where: Base-Base interactions energy: -157.396 where: short stacking energy: -85.387 Base-Backbone interact. energy: -0.007 local terms energy: -104.201514 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -24.477 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: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -267.778996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.778996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.857821 (E_RNA) where: Base-Base interactions energy: -159.754 where: short stacking energy: -81.663 Base-Backbone interact. energy: -0.095 local terms energy: -108.009198 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -29.435 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: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -220.140335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.140335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.226691 (E_RNA) where: Base-Base interactions energy: -132.024 where: short stacking energy: -60.554 Base-Backbone interact. energy: -0.341 local terms energy: -87.861443 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -15.622 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: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -227.917041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.917041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.919465 (E_RNA) where: Base-Base interactions energy: -138.787 where: short stacking energy: -77.197 Base-Backbone interact. energy: -0.078 local terms energy: -89.054969 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -14.378 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: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -153.792762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.792762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.792762 (E_RNA) where: Base-Base interactions energy: -72.968 where: short stacking energy: -42.680 Base-Backbone interact. energy: -0.495 local terms energy: -80.329821 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -7.117 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: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -139.737165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.737165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.201135 (E_RNA) where: Base-Base interactions energy: -67.163 where: short stacking energy: -40.691 Base-Backbone interact. energy: 0.456 local terms energy: -73.493996 where: bonds (distance) C4'-P energy: -11.488 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -13.597 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -9.868 Dist. restrs. and SS energy: 0.464 (S_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: 182 Temperature: 1.300000 Total energy: -148.862205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.862205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.892103 (E_RNA) where: Base-Base interactions energy: -84.600 where: short stacking energy: -44.479 Base-Backbone interact. energy: -0.603 local terms energy: -63.689310 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -4.838 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: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -131.067267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.067267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.395071 (E_RNA) where: Base-Base interactions energy: -67.926 where: short stacking energy: -36.646 Base-Backbone interact. energy: 0.664 local terms energy: -64.133668 where: bonds (distance) C4'-P energy: -14.071 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -7.814 tors. eta vs tors. theta energy: -8.822 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: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -302.982013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.982013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.982013 (E_RNA) where: Base-Base interactions energy: -192.286 where: short stacking energy: -112.028 Base-Backbone interact. energy: -0.029 local terms energy: -110.666699 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -32.922 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: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -276.282223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.282223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.285282 (E_RNA) where: Base-Base interactions energy: -170.761 where: short stacking energy: -98.166 Base-Backbone interact. energy: -0.001 local terms energy: -105.523440 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -29.574 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: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -270.389540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.389540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.415370 (E_RNA) where: Base-Base interactions energy: -165.725 where: short stacking energy: -95.940 Base-Backbone interact. energy: -0.080 local terms energy: -104.610014 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -27.495 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: 183 Temperature: 1.050000 Total energy: -259.718782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.718782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.750922 (E_RNA) where: Base-Base interactions energy: -159.589 where: short stacking energy: -89.784 Base-Backbone interact. energy: -0.094 local terms energy: -100.068134 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -26.707 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: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -216.106076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.106076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.106076 (E_RNA) where: Base-Base interactions energy: -131.937 where: short stacking energy: -64.584 Base-Backbone interact. energy: -0.158 local terms energy: -84.011048 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -15.268 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: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -219.218364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.218364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.218364 (E_RNA) where: Base-Base interactions energy: -142.945 where: short stacking energy: -68.745 Base-Backbone interact. energy: 0.193 local terms energy: -76.466078 where: bonds (distance) C4'-P energy: -9.523 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -19.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -168.230175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.230175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.230175 (E_RNA) where: Base-Base interactions energy: -93.168 where: short stacking energy: -46.707 Base-Backbone interact. energy: -0.362 local terms energy: -74.700331 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -8.892 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: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -180.588824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.588824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.588824 (E_RNA) where: Base-Base interactions energy: -99.245 where: short stacking energy: -58.684 Base-Backbone interact. energy: -0.009 local terms energy: -81.334413 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -17.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -150.329328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.329328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.380974 (E_RNA) where: Base-Base interactions energy: -83.705 where: short stacking energy: -53.660 Base-Backbone interact. energy: -0.347 local terms energy: -66.328888 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -14.615 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -8.294 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: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -137.693296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.693296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.708287 (E_RNA) where: Base-Base interactions energy: -78.716 where: short stacking energy: -45.910 Base-Backbone interact. energy: -0.448 local terms energy: -58.544413 where: bonds (distance) C4'-P energy: -8.825 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -1.469 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: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -303.518981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.518981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.652740 (E_RNA) where: Base-Base interactions energy: -183.196 where: short stacking energy: -104.908 Base-Backbone interact. energy: -0.002 local terms energy: -120.454275 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -34.129 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: 2, replica: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -294.539123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.539123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.539357 (E_RNA) where: Base-Base interactions energy: -180.736 where: short stacking energy: -106.554 Base-Backbone interact. energy: -0.001 local terms energy: -113.802419 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -30.376 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: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -269.930816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.930816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.031634 (E_RNA) where: Base-Base interactions energy: -161.972 where: short stacking energy: -91.434 Base-Backbone interact. energy: -0.012 local terms energy: -108.047083 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -27.648 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: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -248.155133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.155133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.230439 (E_RNA) where: Base-Base interactions energy: -153.329 where: short stacking energy: -81.844 Base-Backbone interact. energy: -0.098 local terms energy: -94.803990 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -25.119 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: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -235.437069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.437069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.469291 (E_RNA) where: Base-Base interactions energy: -144.001 where: short stacking energy: -75.217 Base-Backbone interact. energy: -0.155 local terms energy: -91.314006 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -19.732 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: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -209.774737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.774737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.774737 (E_RNA) where: Base-Base interactions energy: -130.764 where: short stacking energy: -71.865 Base-Backbone interact. energy: 3.173 local terms energy: -82.183682 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -13.914 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -17.639 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: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -174.626883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.626883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.659703 (E_RNA) where: Base-Base interactions energy: -93.849 where: short stacking energy: -65.494 Base-Backbone interact. energy: -0.008 local terms energy: -80.802184 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -14.515 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -19.921 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: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -152.690834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.690834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.690834 (E_RNA) where: Base-Base interactions energy: -79.370 where: short stacking energy: -49.417 Base-Backbone interact. energy: 0.571 local terms energy: -73.892064 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -12.347 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -8.995 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: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -167.203242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.203242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.461258 (E_RNA) where: Base-Base interactions energy: -90.092 where: short stacking energy: -49.609 Base-Backbone interact. energy: -0.656 local terms energy: -76.712923 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -11.506 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -12.458 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: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -121.501513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.501513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.501513 (E_RNA) where: Base-Base interactions energy: -63.527 where: short stacking energy: -41.340 Base-Backbone interact. energy: -0.406 local terms energy: -57.568365 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -13.959 flat angles C4'-P-C4' energy: -13.586 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -3.960 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: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -287.880322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.880322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.880322 (E_RNA) where: Base-Base interactions energy: -187.944 where: short stacking energy: -101.948 Base-Backbone interact. energy: -0.109 local terms energy: -99.827388 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -28.436 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: 2, replica: 3 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -286.021399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.021399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.021399 (E_RNA) where: Base-Base interactions energy: -179.219 where: short stacking energy: -99.482 Base-Backbone interact. energy: -0.199 local terms energy: -106.603211 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -26.148 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: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -266.478628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.478628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.478628 (E_RNA) where: Base-Base interactions energy: -171.623 where: short stacking energy: -85.993 Base-Backbone interact. energy: 1.502 local terms energy: -96.357511 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -23.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -258.468521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.468521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.468521 (E_RNA) where: Base-Base interactions energy: -159.558 where: short stacking energy: -85.597 Base-Backbone interact. energy: 2.839 local terms energy: -101.749361 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -25.677 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: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -219.435879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.435879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.442203 (E_RNA) where: Base-Base interactions energy: -131.556 where: short stacking energy: -68.215 Base-Backbone interact. energy: -0.222 local terms energy: -87.664088 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -15.766 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: 185 Temperature: 1.150000 Total energy: -184.486357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.486357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.505015 (E_RNA) where: Base-Base interactions energy: -113.109 where: short stacking energy: -66.780 Base-Backbone interact. energy: 0.357 local terms energy: -71.753302 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -10.086 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: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -164.418431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.418431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.418431 (E_RNA) where: Base-Base interactions energy: -81.495 where: short stacking energy: -45.776 Base-Backbone interact. energy: -0.095 local terms energy: -82.828231 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -4.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -153.527420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.527420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.803312 (E_RNA) where: Base-Base interactions energy: -75.139 where: short stacking energy: -50.458 Base-Backbone interact. energy: -0.282 local terms energy: -78.382355 where: bonds (distance) C4'-P energy: -10.862 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -5.893 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: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -148.715916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.715916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.750105 (E_RNA) where: Base-Base interactions energy: -84.854 where: short stacking energy: -39.042 Base-Backbone interact. energy: 0.644 local terms energy: -64.540744 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -3.036 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: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -138.804554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.804554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.804554 (E_RNA) where: Base-Base interactions energy: -70.344 where: short stacking energy: -41.547 Base-Backbone interact. energy: -0.248 local terms energy: -68.213424 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -5.850 tors. eta vs tors. theta energy: -6.064 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: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -288.320553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.320553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.320553 (E_RNA) where: Base-Base interactions energy: -177.931 where: short stacking energy: -102.506 Base-Backbone interact. energy: -0.045 local terms energy: -110.344562 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -28.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -291.569611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.569611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.569611 (E_RNA) where: Base-Base interactions energy: -187.252 where: short stacking energy: -97.616 Base-Backbone interact. energy: -0.043 local terms energy: -104.274256 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -27.807 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: 3, replica: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -268.877790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.877790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.918945 (E_RNA) where: Base-Base interactions energy: -171.282 where: short stacking energy: -94.113 Base-Backbone interact. energy: 0.426 local terms energy: -98.062751 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -28.285 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: 186 Temperature: 1.050000 Total energy: -259.305219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.305219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.429045 (E_RNA) where: Base-Base interactions energy: -155.015 where: short stacking energy: -85.415 Base-Backbone interact. energy: -0.101 local terms energy: -104.312696 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -22.841 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: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -254.804967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.804967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.834872 (E_RNA) where: Base-Base interactions energy: -159.979 where: short stacking energy: -81.949 Base-Backbone interact. energy: -0.005 local terms energy: -94.851080 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -21.018 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: 186 Temperature: 1.150000 Total energy: -161.609451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.609451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.609451 (E_RNA) where: Base-Base interactions energy: -86.208 where: short stacking energy: -58.453 Base-Backbone interact. energy: 0.125 local terms energy: -75.526813 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -8.504 tors. eta vs tors. theta energy: -7.282 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: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -160.341770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.341770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.341770 (E_RNA) where: Base-Base interactions energy: -82.729 where: short stacking energy: -58.307 Base-Backbone interact. energy: -0.523 local terms energy: -77.090508 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -7.169 tors. eta vs tors. theta energy: -13.469 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -157.205137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.205137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.256814 (E_RNA) where: Base-Base interactions energy: -91.477 where: short stacking energy: -41.119 Base-Backbone interact. energy: -0.220 local terms energy: -65.559463 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -13.198 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -4.249 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: 9, replica: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -145.380645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.380645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.380645 (E_RNA) where: Base-Base interactions energy: -74.046 where: short stacking energy: -34.486 Base-Backbone interact. energy: -0.249 local terms energy: -71.085950 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: 1.987 Dist. restrs. and SS energy: 0.000 (S_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: 186 Temperature: 1.350000 Total energy: -131.809761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.809761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.825573 (E_RNA) where: Base-Base interactions energy: -62.776 where: short stacking energy: -33.164 Base-Backbone interact. energy: -0.329 local terms energy: -68.720455 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -1.297 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: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -299.164530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.164530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.164530 (E_RNA) where: Base-Base interactions energy: -193.877 where: short stacking energy: -103.239 Base-Backbone interact. energy: -0.024 local terms energy: -105.263772 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -31.118 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: 2, replica: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -279.038910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.038910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.057731 (E_RNA) where: Base-Base interactions energy: -173.568 where: short stacking energy: -96.037 Base-Backbone interact. energy: -0.095 local terms energy: -105.395114 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -28.213 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: 187 Temperature: 1.000000 Total energy: -276.945565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.945565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.962871 (E_RNA) where: Base-Base interactions energy: -173.203 where: short stacking energy: -97.053 Base-Backbone interact. energy: -0.172 local terms energy: -103.587659 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -28.342 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: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -272.710799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.710799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.722225 (E_RNA) where: Base-Base interactions energy: -168.365 where: short stacking energy: -85.004 Base-Backbone interact. energy: -0.071 local terms energy: -104.285965 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -25.527 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: 187 Temperature: 1.100000 Total energy: -255.475395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.475395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.475395 (E_RNA) where: Base-Base interactions energy: -163.157 where: short stacking energy: -85.030 Base-Backbone interact. energy: -0.216 local terms energy: -92.102427 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -8.206 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: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -168.150556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.150556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.163245 (E_RNA) where: Base-Base interactions energy: -91.386 where: short stacking energy: -59.240 Base-Backbone interact. energy: -0.270 local terms energy: -76.507208 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -12.415 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: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -170.803416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.803416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.827641 (E_RNA) where: Base-Base interactions energy: -96.779 where: short stacking energy: -60.814 Base-Backbone interact. energy: -0.393 local terms energy: -73.656125 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -9.857 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -8.214 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: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -141.101540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.101540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.101540 (E_RNA) where: Base-Base interactions energy: -77.897 where: short stacking energy: -48.417 Base-Backbone interact. energy: 1.346 local terms energy: -64.551274 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -7.017 tors. eta vs tors. theta energy: -6.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -136.327548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.327548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.327548 (E_RNA) where: Base-Base interactions energy: -62.116 where: short stacking energy: -37.273 Base-Backbone interact. energy: -0.227 local terms energy: -73.984361 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -4.125 tors. eta vs tors. theta energy: -6.640 Dist. restrs. and SS energy: 0.000 (S_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: 187 Temperature: 1.350000 Total energy: -139.473648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.473648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.597611 (E_RNA) where: Base-Base interactions energy: -67.572 where: short stacking energy: -42.683 Base-Backbone interact. energy: -0.252 local terms energy: -71.774156 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -3.808 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: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -310.599735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.599735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.599735 (E_RNA) where: Base-Base interactions energy: -194.810 where: short stacking energy: -109.444 Base-Backbone interact. energy: 1.872 local terms energy: -117.661596 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -34.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -274.599203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.599203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.599203 (E_RNA) where: Base-Base interactions energy: -173.702 where: short stacking energy: -96.503 Base-Backbone interact. energy: 0.648 local terms energy: -101.544649 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -28.626 Dist. restrs. and SS energy: 0.000 (S_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: -267.557203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.557203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.828135 (E_RNA) where: Base-Base interactions energy: -173.392 where: short stacking energy: -93.310 Base-Backbone interact. energy: 0.531 local terms energy: -94.967854 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -19.580 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -25.672 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: 4, replica: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -258.977502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.977502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.086293 (E_RNA) where: Base-Base interactions energy: -157.209 where: short stacking energy: -82.162 Base-Backbone interact. energy: -0.094 local terms energy: -101.782845 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -27.136 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: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -260.309515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.309515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.309515 (E_RNA) where: Base-Base interactions energy: -162.560 where: short stacking energy: -83.665 Base-Backbone interact. energy: -0.135 local terms energy: -97.615316 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -24.072 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: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -177.557349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.557349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.653128 (E_RNA) where: Base-Base interactions energy: -98.822 where: short stacking energy: -52.743 Base-Backbone interact. energy: -0.419 local terms energy: -78.412541 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -11.202 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: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -168.785957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.785957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.785957 (E_RNA) where: Base-Base interactions energy: -89.595 where: short stacking energy: -54.240 Base-Backbone interact. energy: -0.831 local terms energy: -78.360577 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -7.024 tors. eta vs tors. theta energy: -11.416 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: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -146.817321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.817321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.817321 (E_RNA) where: Base-Base interactions energy: -71.688 where: short stacking energy: -43.845 Base-Backbone interact. energy: -0.258 local terms energy: -74.871406 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -10.153 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -7.774 Dist. restrs. and SS energy: 0.000 (S_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: 188 Temperature: 1.300000 Total energy: -145.337870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.337870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.500804 (E_RNA) where: Base-Base interactions energy: -71.890 where: short stacking energy: -38.063 Base-Backbone interact. energy: -0.170 local terms energy: -73.441295 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -4.516 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: 10, replica: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -135.744039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.744039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.789710 (E_RNA) where: Base-Base interactions energy: -62.866 where: short stacking energy: -36.917 Base-Backbone interact. energy: -0.452 local terms energy: -72.471616 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -13.378 flat angles C4'-P-C4' energy: -14.271 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -9.523 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: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -303.030658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.030658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.030658 (E_RNA) where: Base-Base interactions energy: -191.701 where: short stacking energy: -107.294 Base-Backbone interact. energy: -0.092 local terms energy: -111.237848 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -32.092 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: 2, replica: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -273.883533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.883533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.906241 (E_RNA) where: Base-Base interactions energy: -162.607 where: short stacking energy: -92.112 Base-Backbone interact. energy: 0.965 local terms energy: -112.263961 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -25.015 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: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -273.165863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.165863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.468283 (E_RNA) where: Base-Base interactions energy: -173.570 where: short stacking energy: -93.398 Base-Backbone interact. energy: -0.145 local terms energy: -99.752763 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -30.270 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: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -280.232028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.232028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.274326 (E_RNA) where: Base-Base interactions energy: -170.383 where: short stacking energy: -95.611 Base-Backbone interact. energy: -0.067 local terms energy: -109.824033 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -29.665 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: 189 Temperature: 1.100000 Total energy: -250.029322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.029322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.029322 (E_RNA) where: Base-Base interactions energy: -161.390 where: short stacking energy: -85.023 Base-Backbone interact. energy: 0.094 local terms energy: -88.733600 where: bonds (distance) C4'-P energy: -14.613 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -22.911 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: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -173.966510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.966510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.974087 (E_RNA) where: Base-Base interactions energy: -90.236 where: short stacking energy: -49.990 Base-Backbone interact. energy: -0.013 local terms energy: -83.725791 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -7.302 tors. eta vs tors. theta energy: -11.989 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: 189 Temperature: 1.200000 Total energy: -157.766843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.766843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.771745 (E_RNA) where: Base-Base interactions energy: -89.104 where: short stacking energy: -49.662 Base-Backbone interact. energy: 0.362 local terms energy: -69.029775 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -13.299 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -5.412 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: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -141.688839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.688839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.688839 (E_RNA) where: Base-Base interactions energy: -76.001 where: short stacking energy: -48.398 Base-Backbone interact. energy: 0.402 local terms energy: -66.089806 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -13.544 flat angles P-C4'-P energy: -8.080 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: 9, replica: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -155.780622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.780622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.816603 (E_RNA) where: Base-Base interactions energy: -84.086 where: short stacking energy: -41.563 Base-Backbone interact. energy: 1.059 local terms energy: -72.789931 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -3.250 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: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -126.849440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.849440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.849440 (E_RNA) where: Base-Base interactions energy: -67.503 where: short stacking energy: -32.743 Base-Backbone interact. energy: -0.417 local terms energy: -58.929971 where: bonds (distance) C4'-P energy: -11.846 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: 0.787 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: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -292.701324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.701324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.840233 (E_RNA) where: Base-Base interactions energy: -173.730 where: short stacking energy: -99.534 Base-Backbone interact. energy: -0.037 local terms energy: -119.073414 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -30.195 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: 190 Temperature: 0.950000 Total energy: -279.525154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.525154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.758953 (E_RNA) where: Base-Base interactions energy: -169.334 where: short stacking energy: -94.791 Base-Backbone interact. energy: -0.060 local terms energy: -110.365138 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -28.246 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: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -284.921615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.921615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.972304 (E_RNA) where: Base-Base interactions energy: -173.987 where: short stacking energy: -97.810 Base-Backbone interact. energy: -0.002 local terms energy: -110.983040 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -30.922 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: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -267.856401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.856401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.063190 (E_RNA) where: Base-Base interactions energy: -167.347 where: short stacking energy: -87.858 Base-Backbone interact. energy: -0.033 local terms energy: -100.683131 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -29.243 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: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -268.394239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.394239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.462697 (E_RNA) where: Base-Base interactions energy: -164.947 where: short stacking energy: -85.619 Base-Backbone interact. energy: -0.146 local terms energy: -103.370475 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -20.379 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: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -181.811220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.811220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.078452 (E_RNA) where: Base-Base interactions energy: -101.407 where: short stacking energy: -47.104 Base-Backbone interact. energy: -0.633 local terms energy: -80.038692 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -9.466 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -15.518 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: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -151.639623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.639623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.643674 (E_RNA) where: Base-Base interactions energy: -67.707 where: short stacking energy: -43.974 Base-Backbone interact. energy: -0.230 local terms energy: -83.707090 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -10.830 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: 190 Temperature: 1.250000 Total energy: -150.256227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.256227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.350152 (E_RNA) where: Base-Base interactions energy: -90.598 where: short stacking energy: -49.217 Base-Backbone interact. energy: -0.362 local terms energy: -59.389753 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -12.652 flat angles C4'-P-C4' energy: -14.681 flat angles P-C4'-P energy: -5.991 tors. eta vs tors. theta energy: -4.288 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: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -139.499705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.499705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.499705 (E_RNA) where: Base-Base interactions energy: -84.694 where: short stacking energy: -49.875 Base-Backbone interact. energy: 1.363 local terms energy: -56.168298 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -12.895 flat angles P-C4'-P energy: 0.990 tors. eta vs tors. theta energy: -8.694 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: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -144.183113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.183113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.183113 (E_RNA) where: Base-Base interactions energy: -73.738 where: short stacking energy: -42.812 Base-Backbone interact. energy: -1.092 local terms energy: -69.353833 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -2.081 tors. eta vs tors. theta energy: -9.244 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: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -297.849320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.849320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.950571 (E_RNA) where: Base-Base interactions energy: -190.751 where: short stacking energy: -104.340 Base-Backbone interact. energy: -0.325 local terms energy: -106.874664 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -29.798 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: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -277.385888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.385888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.486726 (E_RNA) where: Base-Base interactions energy: -174.016 where: short stacking energy: -90.977 Base-Backbone interact. energy: -0.013 local terms energy: -103.458127 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -24.346 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: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -277.934962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.934962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.452444 (E_RNA) where: Base-Base interactions energy: -176.384 where: short stacking energy: -86.300 Base-Backbone interact. energy: -0.226 local terms energy: -101.842873 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -25.887 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -265.195659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.195659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.195659 (E_RNA) where: Base-Base interactions energy: -165.650 where: short stacking energy: -85.923 Base-Backbone interact. energy: -0.061 local terms energy: -99.484761 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -22.545 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: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -258.315373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.315373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.373490 (E_RNA) where: Base-Base interactions energy: -153.610 where: short stacking energy: -89.201 Base-Backbone interact. energy: -0.196 local terms energy: -104.567602 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -25.072 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: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -156.640137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.640137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.715679 (E_RNA) where: Base-Base interactions energy: -85.233 where: short stacking energy: -53.522 Base-Backbone interact. energy: -0.235 local terms energy: -71.248151 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -13.864 flat angles C4'-P-C4' energy: -19.363 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -6.341 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: 191 Temperature: 1.200000 Total energy: -158.253468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.253468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.253468 (E_RNA) where: Base-Base interactions energy: -77.945 where: short stacking energy: -47.762 Base-Backbone interact. energy: -0.172 local terms energy: -80.136417 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -9.256 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: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -135.678326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.678326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.727000 (E_RNA) where: Base-Base interactions energy: -70.801 where: short stacking energy: -42.962 Base-Backbone interact. energy: -0.067 local terms energy: -64.859213 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -13.508 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -6.395 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: 191 Temperature: 1.300000 Total energy: -159.334961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.334961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.334961 (E_RNA) where: Base-Base interactions energy: -89.033 where: short stacking energy: -49.104 Base-Backbone interact. energy: -0.198 local terms energy: -70.104327 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -6.698 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -138.857882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.857882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.184493 (E_RNA) where: Base-Base interactions energy: -69.827 where: short stacking energy: -46.648 Base-Backbone interact. energy: -0.233 local terms energy: -69.124602 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -7.600 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: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -302.851305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.851305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.863749 (E_RNA) where: Base-Base interactions energy: -187.576 where: short stacking energy: -108.457 Base-Backbone interact. energy: -0.018 local terms energy: -115.269669 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -32.865 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: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -295.798838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.798838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.862959 (E_RNA) where: Base-Base interactions energy: -182.630 where: short stacking energy: -102.430 Base-Backbone interact. energy: -0.052 local terms energy: -113.180741 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -33.356 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: 192 Temperature: 1.000000 Total energy: -278.142975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.142975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.142975 (E_RNA) where: Base-Base interactions energy: -183.044 where: short stacking energy: -94.830 Base-Backbone interact. energy: 0.191 local terms energy: -95.289744 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -14.453 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -26.623 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: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -255.705673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.705673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.218536 (E_RNA) where: Base-Base interactions energy: -156.886 where: short stacking energy: -85.899 Base-Backbone interact. energy: 1.518 local terms energy: -100.849702 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -23.658 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: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -249.204969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.204969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.215171 (E_RNA) where: Base-Base interactions energy: -155.941 where: short stacking energy: -83.501 Base-Backbone interact. energy: -0.118 local terms energy: -93.155720 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -20.048 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: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -167.939904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.939904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.939904 (E_RNA) where: Base-Base interactions energy: -92.051 where: short stacking energy: -46.043 Base-Backbone interact. energy: -0.555 local terms energy: -75.333992 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -11.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -174.099178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.099178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.126305 (E_RNA) where: Base-Base interactions energy: -93.119 where: short stacking energy: -53.976 Base-Backbone interact. energy: -0.303 local terms energy: -80.704726 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -10.239 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: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -137.473584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.473584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.473584 (E_RNA) where: Base-Base interactions energy: -64.086 where: short stacking energy: -39.528 Base-Backbone interact. energy: 2.058 local terms energy: -75.445417 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -8.709 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: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -142.997385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.997385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.010289 (E_RNA) where: Base-Base interactions energy: -75.526 where: short stacking energy: -35.905 Base-Backbone interact. energy: -0.624 local terms energy: -66.860423 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -0.975 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: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -119.466984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.466984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.677297 (E_RNA) where: Base-Base interactions energy: -57.035 where: short stacking energy: -45.420 Base-Backbone interact. energy: -0.252 local terms energy: -63.389467 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -12.737 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -7.076 tors. eta vs tors. theta energy: -5.285 Dist. restrs. and SS energy: 1.210 (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: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -300.351297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.351297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.444543 (E_RNA) where: Base-Base interactions energy: -189.325 where: short stacking energy: -108.986 Base-Backbone interact. energy: 1.505 local terms energy: -112.625048 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -35.423 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: 2, replica: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -296.820316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.820316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.820316 (E_RNA) where: Base-Base interactions energy: -192.920 where: short stacking energy: -110.592 Base-Backbone interact. energy: -0.017 local terms energy: -103.883308 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -27.853 Dist. restrs. and SS energy: 0.000 (S_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: 193 Temperature: 1.000000 Total energy: -263.785436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.785436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.785436 (E_RNA) where: Base-Base interactions energy: -165.397 where: short stacking energy: -93.125 Base-Backbone interact. energy: -0.013 local terms energy: -98.375203 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -28.652 Dist. restrs. and SS energy: 0.000 (S_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: 193 Temperature: 1.050000 Total energy: -252.306901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.306901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.306901 (E_RNA) where: Base-Base interactions energy: -154.300 where: short stacking energy: -79.926 Base-Backbone interact. energy: -0.206 local terms energy: -97.801255 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -23.390 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: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -260.561575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.561575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.712853 (E_RNA) where: Base-Base interactions energy: -160.663 where: short stacking energy: -89.377 Base-Backbone interact. energy: 0.401 local terms energy: -100.451051 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -16.047 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -28.343 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: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -160.605850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.605850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.616750 (E_RNA) where: Base-Base interactions energy: -95.717 where: short stacking energy: -64.804 Base-Backbone interact. energy: -0.142 local terms energy: -64.758481 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -6.644 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -8.846 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: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -173.806532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.806532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.883319 (E_RNA) where: Base-Base interactions energy: -95.043 where: short stacking energy: -54.378 Base-Backbone interact. energy: 1.079 local terms energy: -79.919477 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -9.804 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: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -170.037097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.037097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.040751 (E_RNA) where: Base-Base interactions energy: -102.981 where: short stacking energy: -52.678 Base-Backbone interact. energy: -0.100 local terms energy: -66.959340 where: bonds (distance) C4'-P energy: -6.813 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -6.839 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: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -137.782752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.782752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.782752 (E_RNA) where: Base-Base interactions energy: -81.676 where: short stacking energy: -46.619 Base-Backbone interact. energy: -1.106 local terms energy: -55.000954 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -10.557 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: -3.379 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: 10, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -114.123142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.123142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.224298 (E_RNA) where: Base-Base interactions energy: -57.127 where: short stacking energy: -30.403 Base-Backbone interact. energy: -0.248 local terms energy: -56.849487 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: 1.222 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: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -305.413559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.413559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.619462 (E_RNA) where: Base-Base interactions energy: -197.244 where: short stacking energy: -105.903 Base-Backbone interact. energy: -0.006 local terms energy: -108.368966 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -30.384 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: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -289.090325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.090325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.090325 (E_RNA) where: Base-Base interactions energy: -178.760 where: short stacking energy: -103.249 Base-Backbone interact. energy: -0.011 local terms energy: -110.319423 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -27.577 Dist. restrs. and SS energy: 0.000 (S_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: 194 Temperature: 1.000000 Total energy: -285.917535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.917535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.966538 (E_RNA) where: Base-Base interactions energy: -180.878 where: short stacking energy: -103.505 Base-Backbone interact. energy: -0.088 local terms energy: -105.000714 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -33.327 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: 194 Temperature: 1.050000 Total energy: -269.672523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.672523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.672523 (E_RNA) where: Base-Base interactions energy: -165.209 where: short stacking energy: -90.358 Base-Backbone interact. energy: -0.070 local terms energy: -104.393813 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -15.791 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: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -224.753597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.753597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.782032 (E_RNA) where: Base-Base interactions energy: -126.073 where: short stacking energy: -68.390 Base-Backbone interact. energy: -0.018 local terms energy: -98.691213 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -24.564 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: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -163.017705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.017705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.065663 (E_RNA) where: Base-Base interactions energy: -84.582 where: short stacking energy: -60.083 Base-Backbone interact. energy: -0.156 local terms energy: -78.327741 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -6.673 tors. eta vs tors. theta energy: -11.946 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: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -164.315568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.315568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.525005 (E_RNA) where: Base-Base interactions energy: -80.763 where: short stacking energy: -51.139 Base-Backbone interact. energy: -0.161 local terms energy: -83.600544 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -14.735 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: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -155.917666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.917666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.917666 (E_RNA) where: Base-Base interactions energy: -82.120 where: short stacking energy: -37.041 Base-Backbone interact. energy: -0.331 local terms energy: -73.466380 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -2.348 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: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -149.907487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.907487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.013429 (E_RNA) where: Base-Base interactions energy: -74.968 where: short stacking energy: -46.168 Base-Backbone interact. energy: -0.010 local terms energy: -75.035031 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -7.948 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: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -150.548760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.548760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.548760 (E_RNA) where: Base-Base interactions energy: -79.971 where: short stacking energy: -43.801 Base-Backbone interact. energy: 0.632 local terms energy: -71.209011 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -4.452 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: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -302.811366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.811366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.811366 (E_RNA) where: Base-Base interactions energy: -188.766 where: short stacking energy: -104.338 Base-Backbone interact. energy: -0.701 local terms energy: -113.344405 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -32.245 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: 2, replica: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -279.911865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.911865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.911865 (E_RNA) where: Base-Base interactions energy: -178.433 where: short stacking energy: -99.018 Base-Backbone interact. energy: -0.010 local terms energy: -101.468456 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -26.549 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: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -276.907664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.907664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.914699 (E_RNA) where: Base-Base interactions energy: -169.819 where: short stacking energy: -98.640 Base-Backbone interact. energy: -0.002 local terms energy: -107.092938 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -30.171 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: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -270.526874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.526874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.567224 (E_RNA) where: Base-Base interactions energy: -174.834 where: short stacking energy: -95.578 Base-Backbone interact. energy: -0.035 local terms energy: -95.697952 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -19.133 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -23.690 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: 5, replica: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -228.874414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.874414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.878168 (E_RNA) where: Base-Base interactions energy: -129.952 where: short stacking energy: -67.946 Base-Backbone interact. energy: -0.006 local terms energy: -98.919783 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -23.273 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: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -165.797022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.797022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.797022 (E_RNA) where: Base-Base interactions energy: -88.137 where: short stacking energy: -45.878 Base-Backbone interact. energy: -0.219 local terms energy: -77.441354 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -8.609 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: 7, replica: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -151.241794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.241794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.241794 (E_RNA) where: Base-Base interactions energy: -80.615 where: short stacking energy: -39.072 Base-Backbone interact. energy: -0.953 local terms energy: -69.674413 where: bonds (distance) C4'-P energy: -14.473 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -5.126 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: 8, replica: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -167.091298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.091298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.091298 (E_RNA) where: Base-Base interactions energy: -78.941 where: short stacking energy: -45.174 Base-Backbone interact. energy: -0.340 local terms energy: -87.809321 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -12.220 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -153.291894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.291894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.291894 (E_RNA) where: Base-Base interactions energy: -76.102 where: short stacking energy: -42.517 Base-Backbone interact. energy: -0.091 local terms energy: -77.099494 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -14.852 flat angles P-C4'-P energy: -8.976 tors. eta vs tors. theta energy: -8.235 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: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -143.646493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.646493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.646493 (E_RNA) where: Base-Base interactions energy: -70.910 where: short stacking energy: -44.146 Base-Backbone interact. energy: -0.386 local terms energy: -72.350410 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -4.116 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: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -281.389696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.389696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.390369 (E_RNA) where: Base-Base interactions energy: -173.254 where: short stacking energy: -94.515 Base-Backbone interact. energy: 0.417 local terms energy: -108.553200 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -25.484 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: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -295.699449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.699449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.807516 (E_RNA) where: Base-Base interactions energy: -186.468 where: short stacking energy: -102.225 Base-Backbone interact. energy: -0.062 local terms energy: -109.278172 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -30.906 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: 196 Temperature: 1.000000 Total energy: -276.035197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.035197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.091890 (E_RNA) where: Base-Base interactions energy: -170.278 where: short stacking energy: -92.770 Base-Backbone interact. energy: -0.287 local terms energy: -105.526542 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -28.944 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: 196 Temperature: 1.050000 Total energy: -258.376109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.376109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.599217 (E_RNA) where: Base-Base interactions energy: -149.454 where: short stacking energy: -85.345 Base-Backbone interact. energy: -0.073 local terms energy: -109.072035 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -25.914 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: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -252.357229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.357229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.445231 (E_RNA) where: Base-Base interactions energy: -154.634 where: short stacking energy: -80.765 Base-Backbone interact. energy: 0.642 local terms energy: -98.453418 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -22.898 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: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -182.234705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.234705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.234705 (E_RNA) where: Base-Base interactions energy: -103.577 where: short stacking energy: -67.019 Base-Backbone interact. energy: -0.288 local terms energy: -78.369518 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -8.959 Dist. restrs. and SS energy: 0.000 (S_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: 196 Temperature: 1.200000 Total energy: -151.898294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.898294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.902597 (E_RNA) where: Base-Base interactions energy: -77.843 where: short stacking energy: -44.244 Base-Backbone interact. energy: -0.307 local terms energy: -73.752981 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -11.061 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: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -145.965987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.965987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.088373 (E_RNA) where: Base-Base interactions energy: -78.652 where: short stacking energy: -46.370 Base-Backbone interact. energy: 0.175 local terms energy: -67.611689 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -15.344 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -4.552 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: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -136.099342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.099342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.261061 (E_RNA) where: Base-Base interactions energy: -73.612 where: short stacking energy: -41.836 Base-Backbone interact. energy: -0.349 local terms energy: -62.300226 where: bonds (distance) C4'-P energy: -10.748 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -1.610 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: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -139.695926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.695926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.697689 (E_RNA) where: Base-Base interactions energy: -68.229 where: short stacking energy: -38.825 Base-Backbone interact. energy: 0.514 local terms energy: -71.982762 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -4.828 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: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -273.545388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.545388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.577301 (E_RNA) where: Base-Base interactions energy: -162.464 where: short stacking energy: -92.559 Base-Backbone interact. energy: 0.632 local terms energy: -111.745845 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -22.682 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: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -300.958671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.958671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.959510 (E_RNA) where: Base-Base interactions energy: -190.325 where: short stacking energy: -106.918 Base-Backbone interact. energy: -0.001 local terms energy: -110.634048 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -32.407 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: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -288.267897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.267897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.290757 (E_RNA) where: Base-Base interactions energy: -186.842 where: short stacking energy: -101.896 Base-Backbone interact. energy: -0.057 local terms energy: -101.391721 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -29.104 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: 197 Temperature: 1.050000 Total energy: -260.105330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.105330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.112199 (E_RNA) where: Base-Base interactions energy: -156.047 where: short stacking energy: -88.927 Base-Backbone interact. energy: 0.202 local terms energy: -104.267443 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -28.367 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: 197 Temperature: 1.100000 Total energy: -250.373041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.373041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.516558 (E_RNA) where: Base-Base interactions energy: -157.170 where: short stacking energy: -76.942 Base-Backbone interact. energy: -0.151 local terms energy: -93.194857 where: bonds (distance) C4'-P energy: -10.667 bonds (distance) P-C4' energy: -15.137 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -25.043 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: 197 Temperature: 1.150000 Total energy: -174.024502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.024502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.108950 (E_RNA) where: Base-Base interactions energy: -91.843 where: short stacking energy: -57.446 Base-Backbone interact. energy: 0.259 local terms energy: -82.524943 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -6.938 tors. eta vs tors. theta energy: -15.400 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: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -152.323358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.323358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.391144 (E_RNA) where: Base-Base interactions energy: -82.601 where: short stacking energy: -54.335 Base-Backbone interact. energy: -0.682 local terms energy: -69.107708 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -7.160 tors. eta vs tors. theta energy: -9.474 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: 197 Temperature: 1.250000 Total energy: -140.542217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.542217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.542217 (E_RNA) where: Base-Base interactions energy: -74.774 where: short stacking energy: -38.654 Base-Backbone interact. energy: -0.601 local terms energy: -65.166683 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -13.485 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: 0.922 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: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -138.352077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.352077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.403908 (E_RNA) where: Base-Base interactions energy: -71.738 where: short stacking energy: -35.969 Base-Backbone interact. energy: 0.187 local terms energy: -66.853658 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -1.037 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: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -136.679062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.679062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.018253 (E_RNA) where: Base-Base interactions energy: -76.203 where: short stacking energy: -43.789 Base-Backbone interact. energy: 1.765 local terms energy: -62.579722 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -0.586 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. 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: -297.117240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.117240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.169886 (E_RNA) where: Base-Base interactions energy: -188.505 where: short stacking energy: -103.808 Base-Backbone interact. energy: -0.017 local terms energy: -108.648284 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -31.060 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: 2, replica: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -278.689928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.689928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.832804 (E_RNA) where: Base-Base interactions energy: -172.127 where: short stacking energy: -93.435 Base-Backbone interact. energy: -0.007 local terms energy: -106.698699 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -25.943 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: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -280.012344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.012344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.143858 (E_RNA) where: Base-Base interactions energy: -176.826 where: short stacking energy: -95.493 Base-Backbone interact. energy: -0.046 local terms energy: -103.271950 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -26.963 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: 198 Temperature: 1.050000 Total energy: -258.396986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.396986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.396986 (E_RNA) where: Base-Base interactions energy: -160.049 where: short stacking energy: -91.821 Base-Backbone interact. energy: -0.266 local terms energy: -98.081221 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -25.145 Dist. restrs. and SS energy: 0.000 (S_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: -249.715599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.715599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.718978 (E_RNA) where: Base-Base interactions energy: -149.747 where: short stacking energy: -71.560 Base-Backbone interact. energy: 0.421 local terms energy: -100.393065 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -20.852 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: 198 Temperature: 1.150000 Total energy: -181.802650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.802650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.802650 (E_RNA) where: Base-Base interactions energy: -97.304 where: short stacking energy: -54.378 Base-Backbone interact. energy: -0.295 local terms energy: -84.202989 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -18.482 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -18.117 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: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -146.264678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.264678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.301567 (E_RNA) where: Base-Base interactions energy: -68.581 where: short stacking energy: -41.695 Base-Backbone interact. energy: -0.191 local terms energy: -77.529068 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -8.411 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: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -150.585391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.585391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.585391 (E_RNA) where: Base-Base interactions energy: -84.635 where: short stacking energy: -54.129 Base-Backbone interact. energy: -0.223 local terms energy: -65.726574 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -11.780 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -6.886 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: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -132.388134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.388134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.388134 (E_RNA) where: Base-Base interactions energy: -60.435 where: short stacking energy: -31.087 Base-Backbone interact. energy: -0.290 local terms energy: -71.663868 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -12.915 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -3.834 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -141.333507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.333507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.490470 (E_RNA) where: Base-Base interactions energy: -80.512 where: short stacking energy: -41.065 Base-Backbone interact. energy: -0.229 local terms energy: -60.749517 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -12.856 flat angles P-C4'-P energy: -4.444 tors. eta vs tors. theta energy: -5.226 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: 199 Temperature: 0.900000 Total energy: -304.227375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.227375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.356599 (E_RNA) where: Base-Base interactions energy: -191.857 where: short stacking energy: -111.823 Base-Backbone interact. energy: -0.001 local terms energy: -112.498886 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -32.486 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: 2, replica: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -290.692932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.692932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.858520 (E_RNA) where: Base-Base interactions energy: -182.673 where: short stacking energy: -101.900 Base-Backbone interact. energy: -0.004 local terms energy: -108.181707 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -29.140 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: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -275.765248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.765248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.780034 (E_RNA) where: Base-Base interactions energy: -173.994 where: short stacking energy: -91.884 Base-Backbone interact. energy: -0.067 local terms energy: -101.718396 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -26.701 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: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -257.398059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.398059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.421219 (E_RNA) where: Base-Base interactions energy: -156.247 where: short stacking energy: -83.109 Base-Backbone interact. energy: -0.038 local terms energy: -101.136238 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -22.063 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: 199 Temperature: 1.100000 Total energy: -257.449587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.449587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.855830 (E_RNA) where: Base-Base interactions energy: -161.450 where: short stacking energy: -99.521 Base-Backbone interact. energy: -0.033 local terms energy: -96.373691 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -24.748 Dist. restrs. and SS energy: 0.406 (S_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: 199 Temperature: 1.150000 Total energy: -207.156242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.156242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.176198 (E_RNA) where: Base-Base interactions energy: -117.651 where: short stacking energy: -60.595 Base-Backbone interact. energy: 0.229 local terms energy: -89.754357 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -11.717 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: 199 Temperature: 1.200000 Total energy: -180.380113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.380113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.402837 (E_RNA) where: Base-Base interactions energy: -101.354 where: short stacking energy: -59.541 Base-Backbone interact. energy: -0.385 local terms energy: -78.663524 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -13.459 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: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -152.173248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.173248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.253244 (E_RNA) where: Base-Base interactions energy: -76.670 where: short stacking energy: -43.404 Base-Backbone interact. energy: 0.664 local terms energy: -76.247092 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -6.913 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: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -141.204301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.204301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.417478 (E_RNA) where: Base-Base interactions energy: -66.326 where: short stacking energy: -39.270 Base-Backbone interact. energy: 1.282 local terms energy: -76.374097 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -7.454 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: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -135.367860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.367860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.367860 (E_RNA) where: Base-Base interactions energy: -70.575 where: short stacking energy: -41.041 Base-Backbone interact. energy: 0.890 local terms energy: -65.683155 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -13.817 flat angles P-C4'-P energy: -6.716 tors. eta vs tors. theta energy: -3.696 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: 1, replica: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -286.425512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.425512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.425512 (E_RNA) where: Base-Base interactions energy: -181.462 where: short stacking energy: -101.297 Base-Backbone interact. energy: -0.053 local terms energy: -104.910137 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -25.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -287.791089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.791089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.791089 (E_RNA) where: Base-Base interactions energy: -180.855 where: short stacking energy: -99.460 Base-Backbone interact. energy: -0.049 local terms energy: -106.887384 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -27.360 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: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -266.908895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.908895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.908895 (E_RNA) where: Base-Base interactions energy: -159.439 where: short stacking energy: -89.011 Base-Backbone interact. energy: 0.111 local terms energy: -107.581017 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -24.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -273.613270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.613270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.680257 (E_RNA) where: Base-Base interactions energy: -172.235 where: short stacking energy: -91.665 Base-Backbone interact. energy: 0.450 local terms energy: -101.894864 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -26.253 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: 5, replica: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -262.296510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.296510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.383514 (E_RNA) where: Base-Base interactions energy: -168.437 where: short stacking energy: -99.490 Base-Backbone interact. energy: 0.006 local terms energy: -93.952085 where: bonds (distance) C4'-P energy: -12.191 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -26.726 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: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -218.287275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.287275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.287275 (E_RNA) where: Base-Base interactions energy: -131.065 where: short stacking energy: -77.281 Base-Backbone interact. energy: -0.047 local terms energy: -87.175556 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -13.416 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -20.921 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: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -167.994700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.994700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.310942 (E_RNA) where: Base-Base interactions energy: -91.876 where: short stacking energy: -62.223 Base-Backbone interact. energy: -0.508 local terms energy: -75.927256 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -15.101 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: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -169.377950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.377950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.431093 (E_RNA) where: Base-Base interactions energy: -90.424 where: short stacking energy: -35.586 Base-Backbone interact. energy: -0.645 local terms energy: -78.362308 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -5.065 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: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -145.295963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.295963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.312258 (E_RNA) where: Base-Base interactions energy: -64.517 where: short stacking energy: -34.942 Base-Backbone interact. energy: -0.696 local terms energy: -80.099043 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -6.238 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: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -131.058817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.058817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.058817 (E_RNA) where: Base-Base interactions energy: -74.493 where: short stacking energy: -45.245 Base-Backbone interact. energy: 0.543 local terms energy: -57.109302 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -3.014 tors. eta vs tors. theta energy: -2.828 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: 1, replica: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -298.003287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.003287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.061397 (E_RNA) where: Base-Base interactions energy: -187.259 where: short stacking energy: -105.289 Base-Backbone interact. energy: -0.031 local terms energy: -110.771936 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -29.477 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: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -286.865303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.865303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.865303 (E_RNA) where: Base-Base interactions energy: -174.604 where: short stacking energy: -97.180 Base-Backbone interact. energy: -0.267 local terms energy: -111.994203 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -31.776 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: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -285.192969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.192969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.192969 (E_RNA) where: Base-Base interactions energy: -173.919 where: short stacking energy: -94.514 Base-Backbone interact. energy: -0.215 local terms energy: -111.058931 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -25.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -269.892896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.892896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.892896 (E_RNA) where: Base-Base interactions energy: -173.834 where: short stacking energy: -95.840 Base-Backbone interact. energy: -0.116 local terms energy: -95.942889 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -26.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -256.269792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.269792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.290375 (E_RNA) where: Base-Base interactions energy: -161.708 where: short stacking energy: -85.041 Base-Backbone interact. energy: -0.588 local terms energy: -93.994413 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -13.577 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -25.386 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: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -188.332652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.332652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.356190 (E_RNA) where: Base-Base interactions energy: -108.576 where: short stacking energy: -59.839 Base-Backbone interact. energy: -0.172 local terms energy: -79.608394 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -13.174 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: 201 Temperature: 1.200000 Total energy: -173.777318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.777318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.819033 (E_RNA) where: Base-Base interactions energy: -99.793 where: short stacking energy: -58.459 Base-Backbone interact. energy: 1.708 local terms energy: -75.734026 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -10.362 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: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -161.756755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.756755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.756755 (E_RNA) where: Base-Base interactions energy: -88.048 where: short stacking energy: -48.174 Base-Backbone interact. energy: -0.297 local terms energy: -73.411322 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -16.418 flat angles C4'-P-C4' energy: -14.368 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -13.598 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: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -150.512279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.512279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.512279 (E_RNA) where: Base-Base interactions energy: -78.484 where: short stacking energy: -50.513 Base-Backbone interact. energy: -0.543 local terms energy: -71.485159 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -10.891 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -11.204 Dist. restrs. and SS energy: 0.000 (S_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: -138.136708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.136708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.176946 (E_RNA) where: Base-Base interactions energy: -78.714 where: short stacking energy: -45.576 Base-Backbone interact. energy: -0.436 local terms energy: -59.026463 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -8.000 tors. eta vs tors. theta energy: -3.359 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: 202 Temperature: 0.900000 Total energy: -292.592667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.592667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.761061 (E_RNA) where: Base-Base interactions energy: -182.292 where: short stacking energy: -93.633 Base-Backbone interact. energy: -0.072 local terms energy: -110.396558 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -30.929 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: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -281.923677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.923677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.923677 (E_RNA) where: Base-Base interactions energy: -168.724 where: short stacking energy: -100.950 Base-Backbone interact. energy: -0.402 local terms energy: -112.797747 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -29.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -261.322929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.322929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.359613 (E_RNA) where: Base-Base interactions energy: -162.223 where: short stacking energy: -94.270 Base-Backbone interact. energy: 0.515 local terms energy: -99.651629 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -24.632 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: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -260.880769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.880769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.901907 (E_RNA) where: Base-Base interactions energy: -154.562 where: short stacking energy: -80.487 Base-Backbone interact. energy: -0.006 local terms energy: -106.334373 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -24.971 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: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -264.158333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.158333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.494184 (E_RNA) where: Base-Base interactions energy: -163.054 where: short stacking energy: -87.368 Base-Backbone interact. energy: -0.102 local terms energy: -101.338791 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -28.028 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: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -179.726731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.726731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.726731 (E_RNA) where: Base-Base interactions energy: -94.236 where: short stacking energy: -64.934 Base-Backbone interact. energy: -0.236 local terms energy: -85.254379 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -15.526 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: 7, replica: 4 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -154.961696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.961696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.017986 (E_RNA) where: Base-Base interactions energy: -85.220 where: short stacking energy: -50.201 Base-Backbone interact. energy: -0.423 local terms energy: -69.374973 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: 3.300 tors. eta vs tors. theta energy: -6.810 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: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -138.352298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.352298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.352298 (E_RNA) where: Base-Base interactions energy: -75.437 where: short stacking energy: -34.455 Base-Backbone interact. energy: 2.756 local terms energy: -65.670834 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: 3.053 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: 9, replica: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -153.880582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.880582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.880582 (E_RNA) where: Base-Base interactions energy: -85.398 where: short stacking energy: -47.925 Base-Backbone interact. energy: -0.136 local terms energy: -68.345918 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -3.104 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: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -131.261991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.261991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.279124 (E_RNA) where: Base-Base interactions energy: -69.039 where: short stacking energy: -34.337 Base-Backbone interact. energy: 0.652 local terms energy: -62.892391 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -6.856 tors. eta vs tors. theta energy: -5.130 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: 203 Temperature: 0.900000 Total energy: -300.239848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.239848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.239848 (E_RNA) where: Base-Base interactions energy: -186.440 where: short stacking energy: -99.048 Base-Backbone interact. energy: -0.035 local terms energy: -113.764887 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -29.500 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: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -285.067101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.067101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.067101 (E_RNA) where: Base-Base interactions energy: -171.456 where: short stacking energy: -99.599 Base-Backbone interact. energy: -0.027 local terms energy: -113.583309 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -23.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -258.278059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.278059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.288624 (E_RNA) where: Base-Base interactions energy: -163.346 where: short stacking energy: -88.067 Base-Backbone interact. energy: -0.031 local terms energy: -94.912440 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -21.986 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: 203 Temperature: 1.050000 Total energy: -277.132088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.132088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.191497 (E_RNA) where: Base-Base interactions energy: -171.735 where: short stacking energy: -98.828 Base-Backbone interact. energy: -0.008 local terms energy: -105.448529 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -16.771 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -29.684 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: 203 Temperature: 1.100000 Total energy: -245.217904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.217904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.329798 (E_RNA) where: Base-Base interactions energy: -147.180 where: short stacking energy: -85.787 Base-Backbone interact. energy: -0.053 local terms energy: -98.097000 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -25.957 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: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -153.901017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.901017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.040893 (E_RNA) where: Base-Base interactions energy: -81.024 where: short stacking energy: -49.957 Base-Backbone interact. energy: -0.182 local terms energy: -72.834468 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -11.934 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: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -156.371099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.371099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.371099 (E_RNA) where: Base-Base interactions energy: -82.413 where: short stacking energy: -55.918 Base-Backbone interact. energy: -0.712 local terms energy: -73.246460 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -6.406 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: 8, replica: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -159.603761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.603761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.669111 (E_RNA) where: Base-Base interactions energy: -86.709 where: short stacking energy: -57.547 Base-Backbone interact. energy: 1.589 local terms energy: -74.549409 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -12.699 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -6.617 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: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -150.047928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.047928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.218343 (E_RNA) where: Base-Base interactions energy: -75.699 where: short stacking energy: -43.904 Base-Backbone interact. energy: -0.461 local terms energy: -74.057685 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -4.899 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: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -133.339756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.339756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.339756 (E_RNA) where: Base-Base interactions energy: -69.900 where: short stacking energy: -39.158 Base-Backbone interact. energy: 0.153 local terms energy: -63.592778 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: 0.527 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: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -295.326720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.326720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.496961 (E_RNA) where: Base-Base interactions energy: -183.833 where: short stacking energy: -102.070 Base-Backbone interact. energy: -0.104 local terms energy: -111.559519 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -31.649 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: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -296.200649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.200649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.394865 (E_RNA) where: Base-Base interactions energy: -186.006 where: short stacking energy: -107.752 Base-Backbone interact. energy: 0.255 local terms energy: -110.643413 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -30.335 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: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -270.576455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.576455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.586552 (E_RNA) where: Base-Base interactions energy: -169.418 where: short stacking energy: -89.275 Base-Backbone interact. energy: -0.039 local terms energy: -101.129588 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -25.346 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: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -268.972962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.972962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.047112 (E_RNA) where: Base-Base interactions energy: -159.395 where: short stacking energy: -88.693 Base-Backbone interact. energy: -0.359 local terms energy: -109.293195 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -25.268 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: 204 Temperature: 1.100000 Total energy: -260.468486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.468486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.729977 (E_RNA) where: Base-Base interactions energy: -152.354 where: short stacking energy: -92.861 Base-Backbone interact. energy: -0.077 local terms energy: -108.298489 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -30.033 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: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -162.170998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.170998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.384048 (E_RNA) where: Base-Base interactions energy: -87.831 where: short stacking energy: -56.768 Base-Backbone interact. energy: 0.325 local terms energy: -74.878454 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -6.282 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: 7, replica: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -148.960849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.960849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.960849 (E_RNA) where: Base-Base interactions energy: -75.212 where: short stacking energy: -50.809 Base-Backbone interact. energy: -0.248 local terms energy: -73.501239 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -4.974 Dist. restrs. and SS energy: 0.000 (S_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: 204 Temperature: 1.250000 Total energy: -152.157466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.157466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.157466 (E_RNA) where: Base-Base interactions energy: -78.354 where: short stacking energy: -45.035 Base-Backbone interact. energy: -0.273 local terms energy: -73.530430 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -7.632 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: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -174.485711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.485711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.485711 (E_RNA) where: Base-Base interactions energy: -104.586 where: short stacking energy: -41.490 Base-Backbone interact. energy: -0.018 local terms energy: -69.881720 where: bonds (distance) C4'-P energy: -11.924 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -5.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -137.885083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.885083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.885083 (E_RNA) where: Base-Base interactions energy: -72.148 where: short stacking energy: -43.493 Base-Backbone interact. energy: -0.071 local terms energy: -65.665942 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -10.724 flat angles C4'-P-C4' energy: -14.531 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -9.691 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: 1, replica: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -275.025223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.025223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.025223 (E_RNA) where: Base-Base interactions energy: -172.367 where: short stacking energy: -96.106 Base-Backbone interact. energy: 0.500 local terms energy: -103.158091 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -24.359 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: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -289.096071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.096071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.100777 (E_RNA) where: Base-Base interactions energy: -174.316 where: short stacking energy: -103.247 Base-Backbone interact. energy: -0.006 local terms energy: -114.778484 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -30.964 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: 205 Temperature: 1.000000 Total energy: -286.443317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.443317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.466267 (E_RNA) where: Base-Base interactions energy: -169.008 where: short stacking energy: -93.626 Base-Backbone interact. energy: -0.639 local terms energy: -116.819344 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -30.172 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: 205 Temperature: 1.050000 Total energy: -266.448436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.448436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.489883 (E_RNA) where: Base-Base interactions energy: -167.629 where: short stacking energy: -86.021 Base-Backbone interact. energy: -0.103 local terms energy: -98.757568 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -21.816 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: 6 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -268.090921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.090921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.212574 (E_RNA) where: Base-Base interactions energy: -164.860 where: short stacking energy: -96.430 Base-Backbone interact. energy: -0.107 local terms energy: -103.246157 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -28.449 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: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -171.336353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.336353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.336353 (E_RNA) where: Base-Base interactions energy: -86.778 where: short stacking energy: -58.448 Base-Backbone interact. energy: 0.230 local terms energy: -84.787890 where: bonds (distance) C4'-P energy: -10.966 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -16.160 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: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -170.047722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.047722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.053384 (E_RNA) where: Base-Base interactions energy: -95.016 where: short stacking energy: -68.966 Base-Backbone interact. energy: -0.358 local terms energy: -74.679606 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -12.654 flat angles P-C4'-P energy: -7.704 tors. eta vs tors. theta energy: -18.268 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: 205 Temperature: 1.250000 Total energy: -164.062385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.062385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.063502 (E_RNA) where: Base-Base interactions energy: -97.520 where: short stacking energy: -46.572 Base-Backbone interact. energy: 0.976 local terms energy: -67.519968 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -7.348 tors. eta vs tors. theta energy: -5.539 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: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -137.566944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.566944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.724133 (E_RNA) where: Base-Base interactions energy: -73.222 where: short stacking energy: -41.484 Base-Backbone interact. energy: -0.228 local terms energy: -64.274659 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -11.345 flat angles P-C4'-P energy: -5.459 tors. eta vs tors. theta energy: -5.659 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: 205 Temperature: 1.350000 Total energy: -138.253375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.253375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.254057 (E_RNA) where: Base-Base interactions energy: -68.562 where: short stacking energy: -37.273 Base-Backbone interact. energy: -0.321 local terms energy: -69.371692 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -6.817 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: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -286.848580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.848580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.876549 (E_RNA) where: Base-Base interactions energy: -175.927 where: short stacking energy: -102.054 Base-Backbone interact. energy: -0.083 local terms energy: -110.867282 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -29.341 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: 206 Temperature: 0.950000 Total energy: -283.740525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.740525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.776853 (E_RNA) where: Base-Base interactions energy: -177.664 where: short stacking energy: -100.348 Base-Backbone interact. energy: -0.154 local terms energy: -105.958775 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -28.917 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: 206 Temperature: 1.000000 Total energy: -269.192558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.192558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.208446 (E_RNA) where: Base-Base interactions energy: -161.880 where: short stacking energy: -89.353 Base-Backbone interact. energy: -0.118 local terms energy: -107.210056 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -16.767 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -26.432 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: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -269.734839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.734839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.758604 (E_RNA) where: Base-Base interactions energy: -169.368 where: short stacking energy: -96.082 Base-Backbone interact. energy: 0.351 local terms energy: -100.741327 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -18.225 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -27.390 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: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -270.232161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.232161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.247899 (E_RNA) where: Base-Base interactions energy: -167.083 where: short stacking energy: -88.825 Base-Backbone interact. energy: -0.206 local terms energy: -102.958519 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -27.358 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: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -160.826306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.826306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.892973 (E_RNA) where: Base-Base interactions energy: -78.088 where: short stacking energy: -53.448 Base-Backbone interact. energy: -0.327 local terms energy: -82.478027 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -14.174 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -7.913 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: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -171.513969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.513969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.551941 (E_RNA) where: Base-Base interactions energy: -97.552 where: short stacking energy: -54.364 Base-Backbone interact. energy: -0.488 local terms energy: -73.511612 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -8.025 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: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -140.659935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.659935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.659935 (E_RNA) where: Base-Base interactions energy: -70.608 where: short stacking energy: -38.910 Base-Backbone interact. energy: -0.452 local terms energy: -69.599215 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -14.992 flat angles P-C4'-P energy: -12.991 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: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -137.900618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.900618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.900618 (E_RNA) where: Base-Base interactions energy: -66.388 where: short stacking energy: -44.278 Base-Backbone interact. energy: -0.068 local terms energy: -71.443941 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -14.063 flat angles P-C4'-P energy: -7.995 tors. eta vs tors. theta energy: -8.435 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: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -129.171760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.171760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.171760 (E_RNA) where: Base-Base interactions energy: -57.908 where: short stacking energy: -39.781 Base-Backbone interact. energy: 0.079 local terms energy: -71.342833 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -7.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -294.045731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.045731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.139412 (E_RNA) where: Base-Base interactions energy: -179.069 where: short stacking energy: -99.188 Base-Backbone interact. energy: -0.005 local terms energy: -115.065066 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -32.629 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: 2, replica: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -276.962123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.962123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.966358 (E_RNA) where: Base-Base interactions energy: -171.918 where: short stacking energy: -98.278 Base-Backbone interact. energy: -0.008 local terms energy: -105.039831 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -29.069 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: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -267.606838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.606838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.660056 (E_RNA) where: Base-Base interactions energy: -168.208 where: short stacking energy: -88.528 Base-Backbone interact. energy: -0.088 local terms energy: -99.363422 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -22.810 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: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -275.040256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.040256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.040256 (E_RNA) where: Base-Base interactions energy: -173.498 where: short stacking energy: -95.637 Base-Backbone interact. energy: -0.205 local terms energy: -101.337385 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -29.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -268.052829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.052829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.521798 (E_RNA) where: Base-Base interactions energy: -161.017 where: short stacking energy: -85.263 Base-Backbone interact. energy: -0.151 local terms energy: -107.353691 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -26.127 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: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -181.850983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.850983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.886742 (E_RNA) where: Base-Base interactions energy: -97.105 where: short stacking energy: -54.531 Base-Backbone interact. energy: -0.248 local terms energy: -84.534277 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -7.881 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: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -157.974945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.974945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.974945 (E_RNA) where: Base-Base interactions energy: -75.053 where: short stacking energy: -42.670 Base-Backbone interact. energy: 1.517 local terms energy: -84.439536 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: -8.598 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: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -156.613547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.613547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.613547 (E_RNA) where: Base-Base interactions energy: -76.297 where: short stacking energy: -45.755 Base-Backbone interact. energy: -0.165 local terms energy: -80.151805 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -14.232 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -11.062 Dist. restrs. and SS energy: 0.000 (S_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: 207 Temperature: 1.300000 Total energy: -131.651393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.651393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.661681 (E_RNA) where: Base-Base interactions energy: -62.136 where: short stacking energy: -36.115 Base-Backbone interact. energy: -0.205 local terms energy: -69.320863 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -13.421 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -2.105 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: 207 Temperature: 1.350000 Total energy: -142.102961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.102961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.135772 (E_RNA) where: Base-Base interactions energy: -72.405 where: short stacking energy: -42.328 Base-Backbone interact. energy: -0.118 local terms energy: -69.613096 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -12.200 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -5.339 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: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -286.653774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.653774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.735729 (E_RNA) where: Base-Base interactions energy: -173.935 where: short stacking energy: -91.464 Base-Backbone interact. energy: -0.250 local terms energy: -112.550977 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -26.351 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: 208 Temperature: 0.950000 Total energy: -267.416584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.416584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.461846 (E_RNA) where: Base-Base interactions energy: -162.473 where: short stacking energy: -92.342 Base-Backbone interact. energy: -0.023 local terms energy: -104.965750 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -26.054 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: 208 Temperature: 1.000000 Total energy: -279.096800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.096800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.096800 (E_RNA) where: Base-Base interactions energy: -165.039 where: short stacking energy: -86.006 Base-Backbone interact. energy: -0.108 local terms energy: -113.950200 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -30.564 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: 4, replica: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -271.527941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.527941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.590627 (E_RNA) where: Base-Base interactions energy: -170.206 where: short stacking energy: -89.520 Base-Backbone interact. energy: 0.005 local terms energy: -101.389456 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -26.242 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: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -253.103149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.103149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.145153 (E_RNA) where: Base-Base interactions energy: -156.089 where: short stacking energy: -82.863 Base-Backbone interact. energy: 1.560 local terms energy: -98.616144 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -22.526 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: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -194.195820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.195820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.240622 (E_RNA) where: Base-Base interactions energy: -110.684 where: short stacking energy: -63.273 Base-Backbone interact. energy: 0.892 local terms energy: -84.448849 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -15.510 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -13.994 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: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -169.987980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.987980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.082336 (E_RNA) where: Base-Base interactions energy: -84.216 where: short stacking energy: -55.064 Base-Backbone interact. energy: 0.993 local terms energy: -86.859825 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -13.039 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: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -138.690124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.690124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.807152 (E_RNA) where: Base-Base interactions energy: -65.277 where: short stacking energy: -42.357 Base-Backbone interact. energy: 3.492 local terms energy: -77.022658 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -4.840 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: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -136.879652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.879652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.938603 (E_RNA) where: Base-Base interactions energy: -72.505 where: short stacking energy: -43.916 Base-Backbone interact. energy: -0.376 local terms energy: -64.057386 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -16.156 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -6.043 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: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -145.339260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.339260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.501182 (E_RNA) where: Base-Base interactions energy: -74.518 where: short stacking energy: -45.698 Base-Backbone interact. energy: 0.281 local terms energy: -71.263703 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -12.892 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -8.665 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: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -285.840302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.840302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.840302 (E_RNA) where: Base-Base interactions energy: -180.643 where: short stacking energy: -96.946 Base-Backbone interact. energy: -0.013 local terms energy: -105.183757 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -27.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -283.987049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.987049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.987049 (E_RNA) where: Base-Base interactions energy: -175.439 where: short stacking energy: -93.177 Base-Backbone interact. energy: -0.002 local terms energy: -108.546149 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -25.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -279.945229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.945229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.950250 (E_RNA) where: Base-Base interactions energy: -167.518 where: short stacking energy: -95.588 Base-Backbone interact. energy: -0.010 local terms energy: -112.421901 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -28.367 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: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -284.390573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.390573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.645611 (E_RNA) where: Base-Base interactions energy: -179.665 where: short stacking energy: -93.714 Base-Backbone interact. energy: -0.030 local terms energy: -104.950355 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -28.716 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: 5, replica: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -249.277483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.277483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.370666 (E_RNA) where: Base-Base interactions energy: -152.685 where: short stacking energy: -77.902 Base-Backbone interact. energy: -0.187 local terms energy: -96.499285 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -24.332 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: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -188.572666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.572666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.572666 (E_RNA) where: Base-Base interactions energy: -104.584 where: short stacking energy: -43.085 Base-Backbone interact. energy: -0.565 local terms energy: -83.423957 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -10.631 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: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -169.924952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.924952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.004069 (E_RNA) where: Base-Base interactions energy: -83.761 where: short stacking energy: -50.353 Base-Backbone interact. energy: -0.129 local terms energy: -86.114101 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -10.231 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: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -128.736868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.736868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.799517 (E_RNA) where: Base-Base interactions energy: -70.819 where: short stacking energy: -36.995 Base-Backbone interact. energy: 2.718 local terms energy: -60.699130 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -12.076 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -2.974 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: 209 Temperature: 1.300000 Total energy: -146.370196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.370196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.370196 (E_RNA) where: Base-Base interactions energy: -75.513 where: short stacking energy: -47.342 Base-Backbone interact. energy: -0.620 local terms energy: -70.237162 where: bonds (distance) C4'-P energy: -11.527 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -6.196 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: 10, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -146.035182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.035182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.468096 (E_RNA) where: Base-Base interactions energy: -75.491 where: short stacking energy: -36.347 Base-Backbone interact. energy: -0.154 local terms energy: -70.822709 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -9.041 tors. eta vs tors. theta energy: 0.002 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: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -296.759770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.759770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.778733 (E_RNA) where: Base-Base interactions energy: -190.099 where: short stacking energy: -106.636 Base-Backbone interact. energy: -0.002 local terms energy: -106.678615 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -30.891 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: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -292.049430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.049430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.064393 (E_RNA) where: Base-Base interactions energy: -178.528 where: short stacking energy: -101.451 Base-Backbone interact. energy: -0.027 local terms energy: -113.508609 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -31.478 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: 210 Temperature: 1.000000 Total energy: -263.995680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.995680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.021279 (E_RNA) where: Base-Base interactions energy: -172.635 where: short stacking energy: -95.225 Base-Backbone interact. energy: -0.004 local terms energy: -91.382281 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -25.669 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: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -292.430791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.430791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.484910 (E_RNA) where: Base-Base interactions energy: -187.133 where: short stacking energy: -98.632 Base-Backbone interact. energy: -0.215 local terms energy: -105.137274 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -28.820 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: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -254.638268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.638268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.772367 (E_RNA) where: Base-Base interactions energy: -154.429 where: short stacking energy: -87.612 Base-Backbone interact. energy: -0.074 local terms energy: -100.268756 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -24.893 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: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -188.371767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.371767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.766351 (E_RNA) where: Base-Base interactions energy: -112.466 where: short stacking energy: -56.201 Base-Backbone interact. energy: 0.205 local terms energy: -76.506164 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -13.055 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -7.600 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: 7, replica: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -152.987598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.987598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.016894 (E_RNA) where: Base-Base interactions energy: -84.313 where: short stacking energy: -52.847 Base-Backbone interact. energy: 3.466 local terms energy: -72.169175 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -14.747 flat angles P-C4'-P energy: -7.701 tors. eta vs tors. theta energy: -11.749 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: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -132.249305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.249305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.279821 (E_RNA) where: Base-Base interactions energy: -66.195 where: short stacking energy: -39.368 Base-Backbone interact. energy: 0.733 local terms energy: -66.818314 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: 0.031 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: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -150.547376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.547376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.576555 (E_RNA) where: Base-Base interactions energy: -92.574 where: short stacking energy: -39.249 Base-Backbone interact. energy: 2.493 local terms energy: -60.495137 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -9.159 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: 0.209 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: 210 Temperature: 1.350000 Total energy: -135.998856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.998856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.998856 (E_RNA) where: Base-Base interactions energy: -69.868 where: short stacking energy: -40.856 Base-Backbone interact. energy: -0.742 local terms energy: -65.389021 where: bonds (distance) C4'-P energy: -12.581 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -5.813 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: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -294.711870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.711870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.815074 (E_RNA) where: Base-Base interactions energy: -184.048 where: short stacking energy: -98.589 Base-Backbone interact. energy: -0.011 local terms energy: -110.755201 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -29.382 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: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -287.279273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.279273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.279273 (E_RNA) where: Base-Base interactions energy: -174.269 where: short stacking energy: -101.930 Base-Backbone interact. energy: -0.035 local terms energy: -112.974480 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -30.894 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: 3, replica: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -270.125369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.125369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.148055 (E_RNA) where: Base-Base interactions energy: -167.736 where: short stacking energy: -92.155 Base-Backbone interact. energy: -0.007 local terms energy: -102.404704 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -24.393 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: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -259.581762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.581762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.813671 (E_RNA) where: Base-Base interactions energy: -164.856 where: short stacking energy: -98.880 Base-Backbone interact. energy: -0.083 local terms energy: -94.874846 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -22.342 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: 5, replica: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -252.163518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.163518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.163518 (E_RNA) where: Base-Base interactions energy: -154.044 where: short stacking energy: -86.034 Base-Backbone interact. energy: -0.016 local terms energy: -98.103464 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -25.152 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: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -177.060304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.060304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.095840 (E_RNA) where: Base-Base interactions energy: -107.072 where: short stacking energy: -49.633 Base-Backbone interact. energy: -0.140 local terms energy: -69.883598 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -5.866 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: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -150.206420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.206420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.442762 (E_RNA) where: Base-Base interactions energy: -75.911 where: short stacking energy: -44.456 Base-Backbone interact. energy: 1.305 local terms energy: -75.837051 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -8.029 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: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -139.051040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.051040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.051040 (E_RNA) where: Base-Base interactions energy: -69.719 where: short stacking energy: -44.400 Base-Backbone interact. energy: 0.425 local terms energy: -69.756271 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -15.503 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -5.250 Dist. restrs. and SS energy: 0.000 (S_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: 211 Temperature: 1.300000 Total energy: -156.419509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.419509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.443197 (E_RNA) where: Base-Base interactions energy: -82.821 where: short stacking energy: -54.635 Base-Backbone interact. energy: -0.314 local terms energy: -73.308519 where: bonds (distance) C4'-P energy: -12.634 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -9.287 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: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -132.905495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.905495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.009940 (E_RNA) where: Base-Base interactions energy: -61.121 where: short stacking energy: -33.027 Base-Backbone interact. energy: 0.093 local terms energy: -71.982455 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -1.232 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: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -290.882621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.882621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.882621 (E_RNA) where: Base-Base interactions energy: -189.005 where: short stacking energy: -103.117 Base-Backbone interact. energy: -0.292 local terms energy: -101.585456 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -30.657 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: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -293.539312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.539312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.546936 (E_RNA) where: Base-Base interactions energy: -186.777 where: short stacking energy: -107.844 Base-Backbone interact. energy: -0.077 local terms energy: -106.693124 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -29.432 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: 212 Temperature: 1.000000 Total energy: -271.021292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.021292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.034868 (E_RNA) where: Base-Base interactions energy: -168.612 where: short stacking energy: -90.524 Base-Backbone interact. energy: -0.034 local terms energy: -102.388859 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -25.673 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: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -257.449588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.449588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.452998 (E_RNA) where: Base-Base interactions energy: -157.908 where: short stacking energy: -83.810 Base-Backbone interact. energy: -0.068 local terms energy: -99.477521 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -24.277 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: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -255.698196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.698196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.843057 (E_RNA) where: Base-Base interactions energy: -160.319 where: short stacking energy: -84.616 Base-Backbone interact. energy: -0.241 local terms energy: -95.282395 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -19.535 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: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -187.462902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.462902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.518694 (E_RNA) where: Base-Base interactions energy: -102.999 where: short stacking energy: -61.231 Base-Backbone interact. energy: -0.080 local terms energy: -84.439585 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -15.676 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: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -174.140544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.140544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.140544 (E_RNA) where: Base-Base interactions energy: -89.299 where: short stacking energy: -49.449 Base-Backbone interact. energy: -0.130 local terms energy: -84.712120 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -14.509 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: 8, replica: 5 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -165.432540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.432540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.433921 (E_RNA) where: Base-Base interactions energy: -92.083 where: short stacking energy: -55.649 Base-Backbone interact. energy: -0.798 local terms energy: -72.552142 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -13.060 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -11.756 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: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -143.199149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.199149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.199149 (E_RNA) where: Base-Base interactions energy: -70.689 where: short stacking energy: -44.626 Base-Backbone interact. energy: -0.383 local terms energy: -72.126919 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -12.743 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -10.309 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: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -137.806631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.806631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.848706 (E_RNA) where: Base-Base interactions energy: -70.894 where: short stacking energy: -40.259 Base-Backbone interact. energy: -0.588 local terms energy: -66.366868 where: bonds (distance) C4'-P energy: -14.457 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -2.020 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: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -279.889800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.889800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.937661 (E_RNA) where: Base-Base interactions energy: -174.206 where: short stacking energy: -90.956 Base-Backbone interact. energy: -0.036 local terms energy: -105.695478 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -28.266 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: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -272.344300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.344300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.623241 (E_RNA) where: Base-Base interactions energy: -168.714 where: short stacking energy: -88.111 Base-Backbone interact. energy: 0.868 local terms energy: -104.778074 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -26.961 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: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -299.492244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.492244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.563969 (E_RNA) where: Base-Base interactions energy: -182.881 where: short stacking energy: -102.294 Base-Backbone interact. energy: -0.122 local terms energy: -116.561256 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -30.569 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: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -260.012427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.012427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.015380 (E_RNA) where: Base-Base interactions energy: -157.233 where: short stacking energy: -84.126 Base-Backbone interact. energy: -0.067 local terms energy: -102.715716 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -25.496 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: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -251.561579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.561579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.583882 (E_RNA) where: Base-Base interactions energy: -159.891 where: short stacking energy: -86.142 Base-Backbone interact. energy: -0.095 local terms energy: -91.598404 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -23.685 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: 213 Temperature: 1.150000 Total energy: -168.590201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.590201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.594310 (E_RNA) where: Base-Base interactions energy: -95.760 where: short stacking energy: -41.556 Base-Backbone interact. energy: -0.494 local terms energy: -72.340027 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -4.425 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: 4 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -165.288148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.288148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.288148 (E_RNA) where: Base-Base interactions energy: -94.561 where: short stacking energy: -50.713 Base-Backbone interact. energy: -0.635 local terms energy: -70.091943 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -8.338 tors. eta vs tors. theta energy: -6.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -169.756827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.756827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.840255 (E_RNA) where: Base-Base interactions energy: -95.129 where: short stacking energy: -54.481 Base-Backbone interact. energy: -0.059 local terms energy: -74.652365 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -15.777 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: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -145.778744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.778744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.031044 (E_RNA) where: Base-Base interactions energy: -76.017 where: short stacking energy: -36.932 Base-Backbone interact. energy: -0.398 local terms energy: -69.616504 where: bonds (distance) C4'-P energy: -10.676 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -9.012 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: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -162.992590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.992590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.998267 (E_RNA) where: Base-Base interactions energy: -84.574 where: short stacking energy: -34.927 Base-Backbone interact. energy: 0.305 local terms energy: -78.728976 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -4.402 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: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -294.105074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.105074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.118103 (E_RNA) where: Base-Base interactions energy: -179.180 where: short stacking energy: -102.317 Base-Backbone interact. energy: -0.041 local terms energy: -114.896850 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -30.768 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: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -284.592450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.592450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.638235 (E_RNA) where: Base-Base interactions energy: -172.892 where: short stacking energy: -100.365 Base-Backbone interact. energy: -0.239 local terms energy: -111.506896 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -31.801 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: 214 Temperature: 1.000000 Total energy: -277.974934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.974934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.974934 (E_RNA) where: Base-Base interactions energy: -174.747 where: short stacking energy: -85.920 Base-Backbone interact. energy: -0.136 local terms energy: -103.091014 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -21.559 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: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -262.639648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.639648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.666512 (E_RNA) where: Base-Base interactions energy: -164.366 where: short stacking energy: -88.516 Base-Backbone interact. energy: -0.017 local terms energy: -98.283587 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -24.858 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: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -249.321843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.321843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.430297 (E_RNA) where: Base-Base interactions energy: -155.961 where: short stacking energy: -88.166 Base-Backbone interact. energy: -0.259 local terms energy: -93.210865 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -24.375 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: 6, replica: 8 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -176.870326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.870326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.870326 (E_RNA) where: Base-Base interactions energy: -92.159 where: short stacking energy: -55.420 Base-Backbone interact. energy: -0.040 local terms energy: -84.671066 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -14.513 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -15.317 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: 7, replica: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -181.346815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.346815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.346815 (E_RNA) where: Base-Base interactions energy: -100.218 where: short stacking energy: -58.231 Base-Backbone interact. energy: 0.564 local terms energy: -81.693097 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: -14.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -144.417963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.417963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.088947 (E_RNA) where: Base-Base interactions energy: -71.964 where: short stacking energy: -35.990 Base-Backbone interact. energy: -0.071 local terms energy: -73.054111 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -9.231 Dist. restrs. and SS energy: 0.671 (S_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: 214 Temperature: 1.300000 Total energy: -155.101492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.101492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.170393 (E_RNA) where: Base-Base interactions energy: -78.056 where: short stacking energy: -51.595 Base-Backbone interact. energy: -0.064 local terms energy: -77.050505 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -6.051 tors. eta vs tors. theta energy: -10.806 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: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -146.943823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.943823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.943823 (E_RNA) where: Base-Base interactions energy: -74.290 where: short stacking energy: -43.550 Base-Backbone interact. energy: -0.119 local terms energy: -72.534803 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -13.669 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -8.171 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: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -282.478445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.478445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.487169 (E_RNA) where: Base-Base interactions energy: -179.350 where: short stacking energy: -101.572 Base-Backbone interact. energy: -0.128 local terms energy: -103.009393 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -24.704 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: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -271.726794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.726794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.726794 (E_RNA) where: Base-Base interactions energy: -166.987 where: short stacking energy: -83.135 Base-Backbone interact. energy: 0.555 local terms energy: -105.294665 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -24.776 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: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -270.000695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.000695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.000695 (E_RNA) where: Base-Base interactions energy: -166.758 where: short stacking energy: -89.872 Base-Backbone interact. energy: 0.396 local terms energy: -103.639310 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -24.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -262.377521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.377521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.377521 (E_RNA) where: Base-Base interactions energy: -164.659 where: short stacking energy: -85.906 Base-Backbone interact. energy: -0.079 local terms energy: -97.639070 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -16.059 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: 5, replica: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -251.614458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.614458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.630855 (E_RNA) where: Base-Base interactions energy: -154.878 where: short stacking energy: -80.401 Base-Backbone interact. energy: -0.054 local terms energy: -96.698335 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -23.369 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: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -174.646125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.646125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.646125 (E_RNA) where: Base-Base interactions energy: -99.664 where: short stacking energy: -51.825 Base-Backbone interact. energy: 0.105 local terms energy: -75.087061 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -17.472 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: -10.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -190.538980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.538980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.538980 (E_RNA) where: Base-Base interactions energy: -110.666 where: short stacking energy: -60.504 Base-Backbone interact. energy: -0.354 local terms energy: -79.518403 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -4.379 tors. eta vs tors. theta energy: -13.365 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: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -151.335684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.335684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.335684 (E_RNA) where: Base-Base interactions energy: -87.234 where: short stacking energy: -47.115 Base-Backbone interact. energy: 0.872 local terms energy: -64.972949 where: bonds (distance) C4'-P energy: -12.294 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -7.050 tors. eta vs tors. theta energy: -5.713 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: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -164.183773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.183773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.392789 (E_RNA) where: Base-Base interactions energy: -97.270 where: short stacking energy: -50.556 Base-Backbone interact. energy: -0.224 local terms energy: -66.899098 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -6.408 tors. eta vs tors. theta energy: -7.101 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: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -151.327891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.327891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.424043 (E_RNA) where: Base-Base interactions energy: -78.031 where: short stacking energy: -42.255 Base-Backbone interact. energy: -0.476 local terms energy: -72.916542 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -15.862 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -3.441 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: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -275.892245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.892245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.892245 (E_RNA) where: Base-Base interactions energy: -166.789 where: short stacking energy: -90.641 Base-Backbone interact. energy: -0.056 local terms energy: -109.047504 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -27.080 Dist. restrs. and SS energy: 0.000 (S_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: 216 Temperature: 0.950000 Total energy: -287.507465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.507465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.554239 (E_RNA) where: Base-Base interactions energy: -180.240 where: short stacking energy: -99.660 Base-Backbone interact. energy: -0.039 local terms energy: -107.275192 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -22.143 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -27.001 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: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -265.470994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.470994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.507087 (E_RNA) where: Base-Base interactions energy: -165.092 where: short stacking energy: -87.980 Base-Backbone interact. energy: -0.873 local terms energy: -99.542487 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -27.411 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: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -262.172507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.172507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.344220 (E_RNA) where: Base-Base interactions energy: -160.449 where: short stacking energy: -85.669 Base-Backbone interact. energy: -0.217 local terms energy: -101.678200 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -21.669 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: 5, replica: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -255.882470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.882470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.900069 (E_RNA) where: Base-Base interactions energy: -162.421 where: short stacking energy: -87.956 Base-Backbone interact. energy: -0.029 local terms energy: -93.450602 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -11.939 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -25.442 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: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -175.707802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.707802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.810781 (E_RNA) where: Base-Base interactions energy: -98.485 where: short stacking energy: -57.090 Base-Backbone interact. energy: -0.241 local terms energy: -77.084968 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -16.166 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -8.411 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: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -162.901664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.901664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.901664 (E_RNA) where: Base-Base interactions energy: -90.894 where: short stacking energy: -55.788 Base-Backbone interact. energy: -0.043 local terms energy: -71.965097 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -7.406 tors. eta vs tors. theta energy: -13.470 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: 8, replica: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -150.403834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.403834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.716236 (E_RNA) where: Base-Base interactions energy: -87.515 where: short stacking energy: -53.965 Base-Backbone interact. energy: -0.137 local terms energy: -63.064097 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -13.900 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: -6.214 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: 9, replica: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -181.568600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.568600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.592235 (E_RNA) where: Base-Base interactions energy: -103.390 where: short stacking energy: -45.163 Base-Backbone interact. energy: -0.232 local terms energy: -77.970295 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -7.154 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: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -134.026830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.026830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.026830 (E_RNA) where: Base-Base interactions energy: -75.444 where: short stacking energy: -43.831 Base-Backbone interact. energy: -0.095 local terms energy: -58.487855 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -11.325 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: -4.240 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: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -310.136380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.136380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.136380 (E_RNA) where: Base-Base interactions energy: -195.440 where: short stacking energy: -113.335 Base-Backbone interact. energy: -0.001 local terms energy: -114.695403 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -33.893 Dist. restrs. and SS energy: 0.000 (S_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: 217 Temperature: 0.950000 Total energy: -285.326278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.326278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.334678 (E_RNA) where: Base-Base interactions energy: -175.442 where: short stacking energy: -98.439 Base-Backbone interact. energy: 0.728 local terms energy: -110.621005 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -28.854 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: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -265.348222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.348222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.419918 (E_RNA) where: Base-Base interactions energy: -163.283 where: short stacking energy: -86.063 Base-Backbone interact. energy: -0.445 local terms energy: -101.692581 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -24.092 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: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -259.922330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.922330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.922330 (E_RNA) where: Base-Base interactions energy: -153.149 where: short stacking energy: -77.563 Base-Backbone interact. energy: -0.091 local terms energy: -106.682869 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -26.537 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: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -253.416377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.416377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.789963 (E_RNA) where: Base-Base interactions energy: -151.681 where: short stacking energy: -87.045 Base-Backbone interact. energy: -0.030 local terms energy: -102.078345 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -23.534 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: 6, replica: 8 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -183.698396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.698396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.755861 (E_RNA) where: Base-Base interactions energy: -104.414 where: short stacking energy: -64.246 Base-Backbone interact. energy: 0.328 local terms energy: -79.670027 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -13.779 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: 217 Temperature: 1.200000 Total energy: -174.899625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.899625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.012101 (E_RNA) where: Base-Base interactions energy: -98.637 where: short stacking energy: -57.688 Base-Backbone interact. energy: -0.090 local terms energy: -76.285147 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -14.420 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -11.754 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: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -171.980449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.980449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.980449 (E_RNA) where: Base-Base interactions energy: -94.697 where: short stacking energy: -44.932 Base-Backbone interact. energy: -0.423 local terms energy: -76.860109 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -13.362 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -7.318 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: 9, replica: 4 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -149.999280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.999280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.012261 (E_RNA) where: Base-Base interactions energy: -66.691 where: short stacking energy: -36.086 Base-Backbone interact. energy: 0.711 local terms energy: -84.032455 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -6.840 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: 217 Temperature: 1.350000 Total energy: -154.873251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.873251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.873251 (E_RNA) where: Base-Base interactions energy: -76.704 where: short stacking energy: -37.185 Base-Backbone interact. energy: 0.121 local terms energy: -78.289882 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -5.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -304.204713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.204713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.204713 (E_RNA) where: Base-Base interactions energy: -190.500 where: short stacking energy: -106.198 Base-Backbone interact. energy: -0.005 local terms energy: -113.699698 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -33.654 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: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -272.566339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.566339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.566339 (E_RNA) where: Base-Base interactions energy: -164.758 where: short stacking energy: -92.135 Base-Backbone interact. energy: -0.134 local terms energy: -107.673624 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -28.710 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: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -276.697715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.697715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.813381 (E_RNA) where: Base-Base interactions energy: -167.927 where: short stacking energy: -97.805 Base-Backbone interact. energy: -0.027 local terms energy: -108.858989 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -26.344 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: 4, replica: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -257.926213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.926213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.926213 (E_RNA) where: Base-Base interactions energy: -156.443 where: short stacking energy: -80.541 Base-Backbone interact. energy: -0.116 local terms energy: -101.366389 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -26.819 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: 8 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -179.136789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.136789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.147739 (E_RNA) where: Base-Base interactions energy: -89.052 where: short stacking energy: -49.764 Base-Backbone interact. energy: -0.514 local terms energy: -89.581698 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -10.618 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: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -249.179622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.179622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.191436 (E_RNA) where: Base-Base interactions energy: -154.816 where: short stacking energy: -81.189 Base-Backbone interact. energy: -0.537 local terms energy: -93.838454 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -21.674 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: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -183.914633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.914633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.914633 (E_RNA) where: Base-Base interactions energy: -107.716 where: short stacking energy: -52.428 Base-Backbone interact. energy: 0.354 local terms energy: -76.552449 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -10.568 Dist. restrs. and SS energy: 0.000 (S_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: 218 Temperature: 1.250000 Total energy: -142.634334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.634334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.776860 (E_RNA) where: Base-Base interactions energy: -75.199 where: short stacking energy: -52.560 Base-Backbone interact. energy: 0.040 local terms energy: -67.618140 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -6.721 tors. eta vs tors. theta energy: -11.270 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: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -144.885741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.885741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.116202 (E_RNA) where: Base-Base interactions energy: -64.764 where: short stacking energy: -35.616 Base-Backbone interact. energy: -0.185 local terms energy: -80.167106 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -3.445 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: 10, replica: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -139.016876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.016876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.016876 (E_RNA) where: Base-Base interactions energy: -69.719 where: short stacking energy: -38.759 Base-Backbone interact. energy: -0.425 local terms energy: -68.872471 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -2.481 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: 1, replica: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -286.736492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.736492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.781879 (E_RNA) where: Base-Base interactions energy: -181.043 where: short stacking energy: -95.785 Base-Backbone interact. energy: -0.084 local terms energy: -105.655585 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -24.711 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: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -268.947649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.947649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.955404 (E_RNA) where: Base-Base interactions energy: -172.709 where: short stacking energy: -90.110 Base-Backbone interact. energy: -0.126 local terms energy: -96.119915 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -23.330 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: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -258.524169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.524169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.524169 (E_RNA) where: Base-Base interactions energy: -157.597 where: short stacking energy: -87.431 Base-Backbone interact. energy: -0.238 local terms energy: -100.688369 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -26.155 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: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -264.524306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.524306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.532380 (E_RNA) where: Base-Base interactions energy: -168.782 where: short stacking energy: -88.138 Base-Backbone interact. energy: 0.681 local terms energy: -96.431529 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -21.567 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: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -189.672353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.672353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.672353 (E_RNA) where: Base-Base interactions energy: -102.922 where: short stacking energy: -62.720 Base-Backbone interact. energy: -0.150 local terms energy: -86.599929 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -19.821 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -16.911 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: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -243.605650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.605650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.659045 (E_RNA) where: Base-Base interactions energy: -155.507 where: short stacking energy: -81.688 Base-Backbone interact. energy: -0.242 local terms energy: -87.909575 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -21.760 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: 7, replica: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -142.906661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.906661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.922532 (E_RNA) where: Base-Base interactions energy: -71.242 where: short stacking energy: -38.544 Base-Backbone interact. energy: 0.377 local terms energy: -72.057933 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -11.913 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -7.940 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: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -147.918916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.918916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.918916 (E_RNA) where: Base-Base interactions energy: -72.230 where: short stacking energy: -41.517 Base-Backbone interact. energy: 0.664 local terms energy: -76.353137 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -12.867 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -11.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -136.092509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.092509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.114659 (E_RNA) where: Base-Base interactions energy: -64.062 where: short stacking energy: -39.385 Base-Backbone interact. energy: -0.218 local terms energy: -71.834660 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -10.517 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: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -140.270184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.270184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.279069 (E_RNA) where: Base-Base interactions energy: -67.678 where: short stacking energy: -41.825 Base-Backbone interact. energy: -0.472 local terms energy: -72.129127 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -2.995 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: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -274.269198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.269198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.269198 (E_RNA) where: Base-Base interactions energy: -162.137 where: short stacking energy: -83.600 Base-Backbone interact. energy: -0.030 local terms energy: -112.101597 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -25.285 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: 2, replica: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -280.688858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.688858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.688858 (E_RNA) where: Base-Base interactions energy: -172.412 where: short stacking energy: -95.935 Base-Backbone interact. energy: -0.070 local terms energy: -108.207380 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -28.778 Dist. restrs. and SS energy: 0.000 (S_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: -261.390095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.390095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.390095 (E_RNA) where: Base-Base interactions energy: -169.224 where: short stacking energy: -87.415 Base-Backbone interact. energy: 0.310 local terms energy: -92.475401 where: bonds (distance) C4'-P energy: -12.418 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -25.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -257.661476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.661476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.661476 (E_RNA) where: Base-Base interactions energy: -158.171 where: short stacking energy: -85.734 Base-Backbone interact. energy: -0.066 local terms energy: -99.424453 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -28.030 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: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -252.416224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.416224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.416224 (E_RNA) where: Base-Base interactions energy: -167.311 where: short stacking energy: -85.848 Base-Backbone interact. energy: -0.551 local terms energy: -84.553917 where: bonds (distance) C4'-P energy: -7.697 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -22.061 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: 6, replica: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -177.628460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.628460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.761285 (E_RNA) where: Base-Base interactions energy: -97.766 where: short stacking energy: -51.503 Base-Backbone interact. energy: 1.059 local terms energy: -81.053976 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -10.488 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: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -155.432772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.432772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.435572 (E_RNA) where: Base-Base interactions energy: -81.487 where: short stacking energy: -42.836 Base-Backbone interact. energy: 0.096 local terms energy: -74.044696 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -12.812 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -7.315 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: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -150.078468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.078468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.138336 (E_RNA) where: Base-Base interactions energy: -76.080 where: short stacking energy: -38.739 Base-Backbone interact. energy: 1.095 local terms energy: -75.153324 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -12.045 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: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -134.183901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.183901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.245552 (E_RNA) where: Base-Base interactions energy: -70.507 where: short stacking energy: -38.010 Base-Backbone interact. energy: 0.764 local terms energy: -64.502119 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -2.592 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: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -133.064750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.064750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.066966 (E_RNA) where: Base-Base interactions energy: -62.803 where: short stacking energy: -39.168 Base-Backbone interact. energy: 0.497 local terms energy: -70.760529 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -0.971 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: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -300.478611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.478611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.478611 (E_RNA) where: Base-Base interactions energy: -188.512 where: short stacking energy: -100.855 Base-Backbone interact. energy: -0.063 local terms energy: -111.903896 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -32.231 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: 2, replica: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -271.384473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.384473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.384473 (E_RNA) where: Base-Base interactions energy: -167.191 where: short stacking energy: -85.025 Base-Backbone interact. energy: -0.041 local terms energy: -104.153190 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -13.892 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: 3, replica: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -262.857168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.857168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.038447 (E_RNA) where: Base-Base interactions energy: -165.133 where: short stacking energy: -86.263 Base-Backbone interact. energy: -0.190 local terms energy: -97.715457 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -26.965 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: 4, replica: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -283.652217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.652217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.685101 (E_RNA) where: Base-Base interactions energy: -183.358 where: short stacking energy: -90.665 Base-Backbone interact. energy: 0.170 local terms energy: -100.497285 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -26.290 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: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -252.873159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.873159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.881745 (E_RNA) where: Base-Base interactions energy: -160.187 where: short stacking energy: -87.654 Base-Backbone interact. energy: -0.145 local terms energy: -92.549883 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -15.872 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -24.841 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: 221 Temperature: 1.150000 Total energy: -165.531426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.531426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.532140 (E_RNA) where: Base-Base interactions energy: -83.562 where: short stacking energy: -56.315 Base-Backbone interact. energy: 0.149 local terms energy: -82.118488 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -14.584 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: 221 Temperature: 1.200000 Total energy: -175.711419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.711419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.737904 (E_RNA) where: Base-Base interactions energy: -102.752 where: short stacking energy: -53.213 Base-Backbone interact. energy: -0.141 local terms energy: -72.844884 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -3.946 tors. eta vs tors. theta energy: -15.168 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: 221 Temperature: 1.250000 Total energy: -149.505802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.505802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.540141 (E_RNA) where: Base-Base interactions energy: -68.889 where: short stacking energy: -37.800 Base-Backbone interact. energy: -0.058 local terms energy: -80.592762 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -2.419 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: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -141.557636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.557636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.557636 (E_RNA) where: Base-Base interactions energy: -72.288 where: short stacking energy: -35.220 Base-Backbone interact. energy: -0.176 local terms energy: -69.093874 where: bonds (distance) C4'-P energy: -11.953 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -8.039 tors. eta vs tors. theta energy: -6.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -145.503443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.503443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.503443 (E_RNA) where: Base-Base interactions energy: -70.953 where: short stacking energy: -44.190 Base-Backbone interact. energy: -0.792 local terms energy: -73.758412 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -14.029 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: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -282.252038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.252038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.252038 (E_RNA) where: Base-Base interactions energy: -174.933 where: short stacking energy: -90.351 Base-Backbone interact. energy: -0.031 local terms energy: -107.288123 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -25.780 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: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -290.091518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.091518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.181842 (E_RNA) where: Base-Base interactions energy: -176.009 where: short stacking energy: -97.163 Base-Backbone interact. energy: -0.006 local terms energy: -114.167338 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -30.489 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: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -274.109025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.109025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.759944 (E_RNA) where: Base-Base interactions energy: -170.382 where: short stacking energy: -91.712 Base-Backbone interact. energy: -0.016 local terms energy: -104.362035 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -29.987 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -268.262935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.262935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.457553 (E_RNA) where: Base-Base interactions energy: -164.330 where: short stacking energy: -92.067 Base-Backbone interact. energy: -0.326 local terms energy: -103.801746 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -26.073 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: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -255.728371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.728371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.728371 (E_RNA) where: Base-Base interactions energy: -159.393 where: short stacking energy: -83.542 Base-Backbone interact. energy: -0.032 local terms energy: -96.303195 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -19.077 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: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -187.797900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.797900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.797900 (E_RNA) where: Base-Base interactions energy: -110.326 where: short stacking energy: -62.564 Base-Backbone interact. energy: -0.487 local terms energy: -76.984526 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -10.702 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -12.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -162.043825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.043825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.043825 (E_RNA) where: Base-Base interactions energy: -88.446 where: short stacking energy: -49.449 Base-Backbone interact. energy: -1.287 local terms energy: -72.310691 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -10.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -146.881328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.881328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.881328 (E_RNA) where: Base-Base interactions energy: -79.390 where: short stacking energy: -40.947 Base-Backbone interact. energy: -0.200 local terms energy: -67.291373 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -7.106 tors. eta vs tors. theta energy: -7.571 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: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -151.332433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.332433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.344622 (E_RNA) where: Base-Base interactions energy: -84.913 where: short stacking energy: -39.420 Base-Backbone interact. energy: -0.223 local terms energy: -66.208235 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -6.345 tors. eta vs tors. theta energy: -1.201 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: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -140.690734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.690734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.883458 (E_RNA) where: Base-Base interactions energy: -72.550 where: short stacking energy: -44.261 Base-Backbone interact. energy: -0.036 local terms energy: -68.297240 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -14.692 flat angles P-C4'-P energy: -5.892 tors. eta vs tors. theta energy: -4.123 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: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -278.251346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.251346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.251346 (E_RNA) where: Base-Base interactions energy: -168.963 where: short stacking energy: -88.880 Base-Backbone interact. energy: -0.198 local terms energy: -109.089442 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -28.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -270.862535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.862535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.862535 (E_RNA) where: Base-Base interactions energy: -169.395 where: short stacking energy: -93.945 Base-Backbone interact. energy: 0.361 local terms energy: -101.828508 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -27.882 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: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -283.193490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.193490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.214867 (E_RNA) where: Base-Base interactions energy: -173.659 where: short stacking energy: -93.918 Base-Backbone interact. energy: -0.051 local terms energy: -109.505186 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -29.038 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: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -275.473574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.473574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.473574 (E_RNA) where: Base-Base interactions energy: -173.981 where: short stacking energy: -91.194 Base-Backbone interact. energy: -0.005 local terms energy: -101.486781 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -28.122 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: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -255.433312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.433312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.433312 (E_RNA) where: Base-Base interactions energy: -162.832 where: short stacking energy: -89.846 Base-Backbone interact. energy: -0.170 local terms energy: -92.431040 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -6.286 tors. eta vs tors. theta energy: -23.552 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: 6, replica: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -162.363054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.363054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.394108 (E_RNA) where: Base-Base interactions energy: -80.029 where: short stacking energy: -47.854 Base-Backbone interact. energy: -0.325 local terms energy: -82.039676 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -14.911 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -12.461 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: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -166.183642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.183642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.244407 (E_RNA) where: Base-Base interactions energy: -96.067 where: short stacking energy: -54.564 Base-Backbone interact. energy: -0.009 local terms energy: -70.168220 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -8.047 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: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -151.646033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.646033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.661172 (E_RNA) where: Base-Base interactions energy: -73.980 where: short stacking energy: -41.771 Base-Backbone interact. energy: -0.272 local terms energy: -77.408296 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -7.144 tors. eta vs tors. theta energy: -9.915 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: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -161.559548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.559548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.604730 (E_RNA) where: Base-Base interactions energy: -86.127 where: short stacking energy: -47.375 Base-Backbone interact. energy: 0.553 local terms energy: -76.031081 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -6.355 tors. eta vs tors. theta energy: -7.830 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: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -128.182256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.182256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.183039 (E_RNA) where: Base-Base interactions energy: -75.890 where: short stacking energy: -40.344 Base-Backbone interact. energy: 1.953 local terms energy: -54.246533 where: bonds (distance) C4'-P energy: -11.966 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -2.835 tors. eta vs tors. theta energy: -5.131 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: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -287.163288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.163288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.179830 (E_RNA) where: Base-Base interactions energy: -186.287 where: short stacking energy: -93.419 Base-Backbone interact. energy: -0.038 local terms energy: -100.855164 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -22.215 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: 224 Temperature: 0.950000 Total energy: -270.999963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.999963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.999963 (E_RNA) where: Base-Base interactions energy: -174.264 where: short stacking energy: -97.761 Base-Backbone interact. energy: -0.593 local terms energy: -96.143819 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -12.107 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: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -270.986787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.986787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.420214 (E_RNA) where: Base-Base interactions energy: -173.758 where: short stacking energy: -92.201 Base-Backbone interact. energy: -0.302 local terms energy: -97.360320 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -27.034 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: 4, replica: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -259.745032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.745032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.853074 (E_RNA) where: Base-Base interactions energy: -162.840 where: short stacking energy: -79.692 Base-Backbone interact. energy: -0.142 local terms energy: -96.870996 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -18.477 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -25.329 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: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -240.532602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.532602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.603534 (E_RNA) where: Base-Base interactions energy: -154.745 where: short stacking energy: -79.959 Base-Backbone interact. energy: -0.140 local terms energy: -85.718226 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -21.535 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: 224 Temperature: 1.150000 Total energy: -169.192773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.192773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.260418 (E_RNA) where: Base-Base interactions energy: -93.948 where: short stacking energy: -53.808 Base-Backbone interact. energy: -0.216 local terms energy: -75.097036 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -13.078 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -11.583 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: 224 Temperature: 1.200000 Total energy: -143.612644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.612644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.612644 (E_RNA) where: Base-Base interactions energy: -70.597 where: short stacking energy: -33.940 Base-Backbone interact. energy: -0.220 local terms energy: -72.796514 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -1.475 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: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -156.817191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.817191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.913054 (E_RNA) where: Base-Base interactions energy: -77.402 where: short stacking energy: -49.915 Base-Backbone interact. energy: -0.124 local terms energy: -79.387062 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -18.185 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: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -148.541166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.541166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.915234 (E_RNA) where: Base-Base interactions energy: -77.652 where: short stacking energy: -44.132 Base-Backbone interact. energy: 0.930 local terms energy: -72.194152 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -12.909 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: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -148.323603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.323603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.323603 (E_RNA) where: Base-Base interactions energy: -70.733 where: short stacking energy: -43.723 Base-Backbone interact. energy: 0.821 local terms energy: -78.410863 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -11.624 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -6.295 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: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -273.790618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.790618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.793753 (E_RNA) where: Base-Base interactions energy: -172.420 where: short stacking energy: -99.157 Base-Backbone interact. energy: -0.003 local terms energy: -101.370134 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -21.829 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: 225 Temperature: 0.950000 Total energy: -264.253237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.253237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.253237 (E_RNA) where: Base-Base interactions energy: -157.172 where: short stacking energy: -84.276 Base-Backbone interact. energy: -0.277 local terms energy: -106.804257 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -21.484 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: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -272.993318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.993318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.993318 (E_RNA) where: Base-Base interactions energy: -168.714 where: short stacking energy: -97.615 Base-Backbone interact. energy: -0.010 local terms energy: -104.269317 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -25.734 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: 225 Temperature: 1.050000 Total energy: -263.888988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.888988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.965683 (E_RNA) where: Base-Base interactions energy: -169.820 where: short stacking energy: -90.667 Base-Backbone interact. energy: -0.137 local terms energy: -94.007948 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -23.838 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: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -287.221560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.221560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.221560 (E_RNA) where: Base-Base interactions energy: -178.084 where: short stacking energy: -97.418 Base-Backbone interact. energy: -0.268 local terms energy: -108.869651 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -30.464 Dist. restrs. and SS energy: 0.000 (S_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: 225 Temperature: 1.150000 Total energy: -159.702884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.702884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.702884 (E_RNA) where: Base-Base interactions energy: -82.207 where: short stacking energy: -41.081 Base-Backbone interact. energy: -0.862 local terms energy: -76.634061 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -5.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -168.520010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.520010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.549453 (E_RNA) where: Base-Base interactions energy: -87.990 where: short stacking energy: -54.926 Base-Backbone interact. energy: -0.179 local terms energy: -80.380443 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -9.825 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: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -142.179054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.179054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.179054 (E_RNA) where: Base-Base interactions energy: -70.485 where: short stacking energy: -37.430 Base-Backbone interact. energy: -0.240 local terms energy: -71.454258 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -11.331 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: 0.249 Dist. restrs. and SS energy: 0.000 (S_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: 225 Temperature: 1.300000 Total energy: -143.053414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.053414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.470507 (E_RNA) where: Base-Base interactions energy: -75.039 where: short stacking energy: -48.555 Base-Backbone interact. energy: -0.233 local terms energy: -68.199289 where: bonds (distance) C4'-P energy: -14.179 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -14.604 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -11.288 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: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -137.470778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.470778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.495833 (E_RNA) where: Base-Base interactions energy: -75.279 where: short stacking energy: -38.523 Base-Backbone interact. energy: 0.165 local terms energy: -62.382451 where: bonds (distance) C4'-P energy: -14.005 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -1.223 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: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -280.969375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.969375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.023253 (E_RNA) where: Base-Base interactions energy: -175.550 where: short stacking energy: -92.706 Base-Backbone interact. energy: -0.013 local terms energy: -105.460376 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -25.575 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: 226 Temperature: 0.950000 Total energy: -270.125998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.125998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.130845 (E_RNA) where: Base-Base interactions energy: -157.704 where: short stacking energy: -90.146 Base-Backbone interact. energy: -0.003 local terms energy: -112.424183 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -28.386 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: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -271.827828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.827828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.882552 (E_RNA) where: Base-Base interactions energy: -170.117 where: short stacking energy: -95.082 Base-Backbone interact. energy: -0.043 local terms energy: -101.722488 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -29.210 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: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -272.641504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.641504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.650380 (E_RNA) where: Base-Base interactions energy: -168.124 where: short stacking energy: -94.022 Base-Backbone interact. energy: -0.105 local terms energy: -104.421136 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -30.234 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: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -249.591302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.591302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.706313 (E_RNA) where: Base-Base interactions energy: -146.935 where: short stacking energy: -80.142 Base-Backbone interact. energy: 1.146 local terms energy: -103.916539 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -25.046 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: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -155.257322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.257322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.299857 (E_RNA) where: Base-Base interactions energy: -81.146 where: short stacking energy: -48.958 Base-Backbone interact. energy: -1.210 local terms energy: -72.943343 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -12.622 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -6.254 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: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -161.587783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.587783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.682559 (E_RNA) where: Base-Base interactions energy: -82.742 where: short stacking energy: -57.520 Base-Backbone interact. energy: -0.326 local terms energy: -78.614502 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -12.022 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: 226 Temperature: 1.250000 Total energy: -148.299725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.299725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.489571 (E_RNA) where: Base-Base interactions energy: -75.732 where: short stacking energy: -49.020 Base-Backbone interact. energy: 0.162 local terms energy: -72.919346 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -10.068 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: 9, replica: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -142.908598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.908598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.978092 (E_RNA) where: Base-Base interactions energy: -74.828 where: short stacking energy: -44.558 Base-Backbone interact. energy: -0.202 local terms energy: -67.947950 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -9.162 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -10.307 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: 226 Temperature: 1.350000 Total energy: -138.184784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.184784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.184784 (E_RNA) where: Base-Base interactions energy: -69.564 where: short stacking energy: -46.405 Base-Backbone interact. energy: -0.414 local terms energy: -68.207032 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -5.456 tors. eta vs tors. theta energy: -10.090 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: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -294.858098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.858098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.861040 (E_RNA) where: Base-Base interactions energy: -186.236 where: short stacking energy: -109.428 Base-Backbone interact. energy: -0.002 local terms energy: -108.622906 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -29.364 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: 227 Temperature: 0.950000 Total energy: -284.047131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.047131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.099599 (E_RNA) where: Base-Base interactions energy: -172.980 where: short stacking energy: -95.468 Base-Backbone interact. energy: 1.070 local terms energy: -112.190335 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -28.443 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: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -271.101705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.101705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.101705 (E_RNA) where: Base-Base interactions energy: -167.164 where: short stacking energy: -90.023 Base-Backbone interact. energy: -0.078 local terms energy: -103.858975 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -25.436 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: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -267.737522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.737522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.749647 (E_RNA) where: Base-Base interactions energy: -168.693 where: short stacking energy: -87.250 Base-Backbone interact. energy: -0.001 local terms energy: -99.055590 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -26.157 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: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -270.631680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.631680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.659589 (E_RNA) where: Base-Base interactions energy: -170.389 where: short stacking energy: -94.065 Base-Backbone interact. energy: -0.092 local terms energy: -100.179201 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -24.885 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: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -169.837656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.837656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.837656 (E_RNA) where: Base-Base interactions energy: -88.161 where: short stacking energy: -59.597 Base-Backbone interact. energy: -0.287 local terms energy: -81.389492 where: bonds (distance) C4'-P energy: -11.884 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -17.807 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: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -143.896110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.896110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.913035 (E_RNA) where: Base-Base interactions energy: -75.049 where: short stacking energy: -36.058 Base-Backbone interact. energy: -0.932 local terms energy: -67.931754 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -5.228 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: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -139.672944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.672944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.812654 (E_RNA) where: Base-Base interactions energy: -66.319 where: short stacking energy: -41.097 Base-Backbone interact. energy: -0.128 local terms energy: -73.365263 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -7.322 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: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -143.797975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.797975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.797975 (E_RNA) where: Base-Base interactions energy: -75.295 where: short stacking energy: -41.105 Base-Backbone interact. energy: 0.876 local terms energy: -69.378963 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -7.730 tors. eta vs tors. theta energy: -3.852 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: 10, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -134.644162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.644162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.651900 (E_RNA) where: Base-Base interactions energy: -68.600 where: short stacking energy: -34.170 Base-Backbone interact. energy: -0.835 local terms energy: -65.216904 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -15.285 flat angles C4'-P-C4' energy: -13.400 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -6.312 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: 228 Temperature: 0.900000 Total energy: -283.112006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.112006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.112006 (E_RNA) where: Base-Base interactions energy: -181.515 where: short stacking energy: -98.455 Base-Backbone interact. energy: -0.174 local terms energy: -101.422718 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -14.876 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -26.815 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: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -276.987055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.987055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.086781 (E_RNA) where: Base-Base interactions energy: -172.481 where: short stacking energy: -89.491 Base-Backbone interact. energy: -0.297 local terms energy: -104.309253 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -26.327 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: 9 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -268.783910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.783910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.816260 (E_RNA) where: Base-Base interactions energy: -160.603 where: short stacking energy: -88.280 Base-Backbone interact. energy: -0.350 local terms energy: -107.863875 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -25.991 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: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -262.411320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.411320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.411320 (E_RNA) where: Base-Base interactions energy: -157.352 where: short stacking energy: -83.115 Base-Backbone interact. energy: -0.004 local terms energy: -105.054653 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -24.477 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: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -257.543154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.543154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.564660 (E_RNA) where: Base-Base interactions energy: -165.706 where: short stacking energy: -88.993 Base-Backbone interact. energy: -0.269 local terms energy: -91.588820 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -8.825 tors. eta vs tors. theta energy: -22.614 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: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -179.737410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.737410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.973538 (E_RNA) where: Base-Base interactions energy: -92.450 where: short stacking energy: -50.488 Base-Backbone interact. energy: -0.220 local terms energy: -87.303336 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -12.596 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: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -166.332411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.332411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.332411 (E_RNA) where: Base-Base interactions energy: -85.945 where: short stacking energy: -58.086 Base-Backbone interact. energy: 0.492 local terms energy: -80.879644 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -9.993 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: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -145.526051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.526051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.649053 (E_RNA) where: Base-Base interactions energy: -75.373 where: short stacking energy: -43.212 Base-Backbone interact. energy: -0.205 local terms energy: -70.070757 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -1.428 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: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -138.576209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.576209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.576209 (E_RNA) where: Base-Base interactions energy: -77.355 where: short stacking energy: -46.077 Base-Backbone interact. energy: -0.192 local terms energy: -61.029536 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -5.114 tors. eta vs tors. theta energy: -2.381 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: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -144.069275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.069275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.167660 (E_RNA) where: Base-Base interactions energy: -70.283 where: short stacking energy: -35.165 Base-Backbone interact. energy: 0.286 local terms energy: -74.170773 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -6.461 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: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -288.845294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.845294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.845294 (E_RNA) where: Base-Base interactions energy: -191.332 where: short stacking energy: -111.546 Base-Backbone interact. energy: -0.085 local terms energy: -97.427856 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -29.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -270.131387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.131387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.131387 (E_RNA) where: Base-Base interactions energy: -157.495 where: short stacking energy: -89.818 Base-Backbone interact. energy: -0.002 local terms energy: -112.633896 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -25.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -288.513176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.513176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.516765 (E_RNA) where: Base-Base interactions energy: -176.897 where: short stacking energy: -100.433 Base-Backbone interact. energy: -0.076 local terms energy: -111.543996 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -32.431 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: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -274.120032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.120032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.253970 (E_RNA) where: Base-Base interactions energy: -168.954 where: short stacking energy: -90.648 Base-Backbone interact. energy: -0.044 local terms energy: -105.256078 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -30.978 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: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -262.093559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.093559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.141828 (E_RNA) where: Base-Base interactions energy: -159.418 where: short stacking energy: -88.405 Base-Backbone interact. energy: -0.039 local terms energy: -102.685210 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -24.840 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: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -179.118880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.118880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.136962 (E_RNA) where: Base-Base interactions energy: -95.484 where: short stacking energy: -50.455 Base-Backbone interact. energy: -0.311 local terms energy: -83.341492 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -5.244 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: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -157.211245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.211245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.211245 (E_RNA) where: Base-Base interactions energy: -81.692 where: short stacking energy: -44.297 Base-Backbone interact. energy: -0.082 local terms energy: -75.437847 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -0.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -153.740826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.740826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.748059 (E_RNA) where: Base-Base interactions energy: -76.141 where: short stacking energy: -47.504 Base-Backbone interact. energy: 2.320 local terms energy: -79.926414 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -4.568 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: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -153.721631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.721631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.760967 (E_RNA) where: Base-Base interactions energy: -76.542 where: short stacking energy: -45.567 Base-Backbone interact. energy: -0.451 local terms energy: -76.767609 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -13.796 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -13.244 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: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -135.465916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.465916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.496237 (E_RNA) where: Base-Base interactions energy: -74.942 where: short stacking energy: -32.702 Base-Backbone interact. energy: -0.427 local terms energy: -60.126962 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -10.882 flat angles P-C4'-P energy: -7.472 tors. eta vs tors. theta energy: 0.869 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: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -288.812668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.812668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.850499 (E_RNA) where: Base-Base interactions energy: -178.498 where: short stacking energy: -102.833 Base-Backbone interact. energy: -0.017 local terms energy: -110.335727 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -28.863 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: 1 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -283.365159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.365159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.410084 (E_RNA) where: Base-Base interactions energy: -178.382 where: short stacking energy: -93.831 Base-Backbone interact. energy: 0.476 local terms energy: -105.504026 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -28.569 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: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -293.699818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.699818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.699818 (E_RNA) where: Base-Base interactions energy: -181.421 where: short stacking energy: -106.474 Base-Backbone interact. energy: -0.020 local terms energy: -112.259216 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -29.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -248.711571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.711571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.924344 (E_RNA) where: Base-Base interactions energy: -148.789 where: short stacking energy: -69.845 Base-Backbone interact. energy: -0.660 local terms energy: -99.475639 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -25.135 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: 5, replica: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -259.330574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.330574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.340212 (E_RNA) where: Base-Base interactions energy: -159.859 where: short stacking energy: -91.242 Base-Backbone interact. energy: -0.045 local terms energy: -99.435572 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -24.194 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: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -176.394181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.394181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.571281 (E_RNA) where: Base-Base interactions energy: -94.966 where: short stacking energy: -53.494 Base-Backbone interact. energy: -0.345 local terms energy: -81.260472 where: bonds (distance) C4'-P energy: -12.729 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -10.639 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: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -156.899471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.899471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.899471 (E_RNA) where: Base-Base interactions energy: -79.172 where: short stacking energy: -41.298 Base-Backbone interact. energy: -0.101 local terms energy: -77.626528 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -15.302 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -9.304 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: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -143.547620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.547620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.768865 (E_RNA) where: Base-Base interactions energy: -75.676 where: short stacking energy: -50.118 Base-Backbone interact. energy: 1.126 local terms energy: -69.219059 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -8.605 tors. eta vs tors. theta energy: -5.090 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: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -155.089444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.089444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.104965 (E_RNA) where: Base-Base interactions energy: -77.233 where: short stacking energy: -47.650 Base-Backbone interact. energy: -0.124 local terms energy: -77.747496 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -10.929 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -8.800 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: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -152.347796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.347796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.382683 (E_RNA) where: Base-Base interactions energy: -86.447 where: short stacking energy: -45.386 Base-Backbone interact. energy: 0.365 local terms energy: -66.300412 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: -3.643 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: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -282.396996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.396996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.396996 (E_RNA) where: Base-Base interactions energy: -176.210 where: short stacking energy: -101.844 Base-Backbone interact. energy: -0.003 local terms energy: -106.183240 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -29.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -291.416428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.416428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.500707 (E_RNA) where: Base-Base interactions energy: -183.165 where: short stacking energy: -102.968 Base-Backbone interact. energy: -0.020 local terms energy: -108.315439 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -29.685 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: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -275.330559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.330559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.354905 (E_RNA) where: Base-Base interactions energy: -174.925 where: short stacking energy: -92.732 Base-Backbone interact. energy: -0.131 local terms energy: -100.298425 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -29.122 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: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -267.809571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.809571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.849730 (E_RNA) where: Base-Base interactions energy: -165.839 where: short stacking energy: -96.059 Base-Backbone interact. energy: -0.027 local terms energy: -101.983409 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -26.106 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: 5, replica: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -260.822403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.822403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.834280 (E_RNA) where: Base-Base interactions energy: -162.552 where: short stacking energy: -82.343 Base-Backbone interact. energy: -0.293 local terms energy: -97.989134 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -24.154 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: 231 Temperature: 1.150000 Total energy: -161.608393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.608393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.608393 (E_RNA) where: Base-Base interactions energy: -74.652 where: short stacking energy: -44.096 Base-Backbone interact. energy: 0.131 local terms energy: -87.088032 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -10.274 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: 7, replica: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -163.067333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.067333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.818523 (E_RNA) where: Base-Base interactions energy: -83.729 where: short stacking energy: -55.480 Base-Backbone interact. energy: -0.576 local terms energy: -79.513702 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -16.105 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -10.299 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -138.801275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.801275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.309044 (E_RNA) where: Base-Base interactions energy: -60.346 where: short stacking energy: -27.835 Base-Backbone interact. energy: -0.154 local terms energy: -78.809547 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -1.869 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -132.127119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.127119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.284844 (E_RNA) where: Base-Base interactions energy: -72.133 where: short stacking energy: -41.690 Base-Backbone interact. energy: -0.393 local terms energy: -59.759068 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -9.774 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: 1.338 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: 10, replica: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -134.035059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.035059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.332077 (E_RNA) where: Base-Base interactions energy: -71.511 where: short stacking energy: -43.261 Base-Backbone interact. energy: -0.209 local terms energy: -62.612337 where: bonds (distance) C4'-P energy: -11.007 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -11.244 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -5.783 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: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -302.920998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.920998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.920998 (E_RNA) where: Base-Base interactions energy: -193.078 where: short stacking energy: -111.513 Base-Backbone interact. energy: 0.124 local terms energy: -109.967894 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -35.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -282.506383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.506383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.506383 (E_RNA) where: Base-Base interactions energy: -178.182 where: short stacking energy: -110.935 Base-Backbone interact. energy: 0.868 local terms energy: -105.192862 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -28.527 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: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -262.124388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.124388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.225132 (E_RNA) where: Base-Base interactions energy: -172.841 where: short stacking energy: -96.452 Base-Backbone interact. energy: -0.257 local terms energy: -89.127721 where: bonds (distance) C4'-P energy: -12.762 bonds (distance) P-C4' energy: -16.059 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -25.639 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: 1 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -265.051880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.051880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.051880 (E_RNA) where: Base-Base interactions energy: -164.798 where: short stacking energy: -94.434 Base-Backbone interact. energy: -0.200 local terms energy: -100.053822 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -23.036 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: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -258.884339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.884339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.933840 (E_RNA) where: Base-Base interactions energy: -154.100 where: short stacking energy: -79.294 Base-Backbone interact. energy: -0.191 local terms energy: -104.642497 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -26.990 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: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -157.159074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.159074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.632829 (E_RNA) where: Base-Base interactions energy: -86.273 where: short stacking energy: -43.844 Base-Backbone interact. energy: -0.296 local terms energy: -71.063127 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -6.662 Dist. restrs. and SS energy: 0.474 (S_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: 232 Temperature: 1.200000 Total energy: -157.653311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.653311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.653311 (E_RNA) where: Base-Base interactions energy: -78.779 where: short stacking energy: -46.561 Base-Backbone interact. energy: -0.882 local terms energy: -77.991863 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -5.760 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: 8, replica: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -143.329291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.329291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.372135 (E_RNA) where: Base-Base interactions energy: -66.439 where: short stacking energy: -37.568 Base-Backbone interact. energy: -0.135 local terms energy: -76.797751 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -17.764 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -8.093 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: 232 Temperature: 1.300000 Total energy: -140.168258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.168258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.200775 (E_RNA) where: Base-Base interactions energy: -76.225 where: short stacking energy: -49.118 Base-Backbone interact. energy: -0.198 local terms energy: -63.777731 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -10.719 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -4.574 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: 232 Temperature: 1.350000 Total energy: -152.043796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.043796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.059355 (E_RNA) where: Base-Base interactions energy: -82.159 where: short stacking energy: -49.359 Base-Backbone interact. energy: -0.540 local terms energy: -69.360759 where: bonds (distance) C4'-P energy: -10.137 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -5.543 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: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -299.533969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.533969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.576641 (E_RNA) where: Base-Base interactions energy: -192.967 where: short stacking energy: -97.726 Base-Backbone interact. energy: -0.084 local terms energy: -106.525582 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -31.488 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: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -271.588930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.588930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.677527 (E_RNA) where: Base-Base interactions energy: -163.417 where: short stacking energy: -89.378 Base-Backbone interact. energy: -0.717 local terms energy: -107.543561 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -25.935 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: 3, replica: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -269.303853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.303853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.548814 (E_RNA) where: Base-Base interactions energy: -167.538 where: short stacking energy: -86.776 Base-Backbone interact. energy: -0.113 local terms energy: -101.897992 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -24.532 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: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -288.108992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.108992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.121077 (E_RNA) where: Base-Base interactions energy: -179.859 where: short stacking energy: -101.587 Base-Backbone interact. energy: -0.039 local terms energy: -108.222657 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -31.791 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: 233 Temperature: 1.100000 Total energy: -248.439763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.439763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.637327 (E_RNA) where: Base-Base interactions energy: -154.842 where: short stacking energy: -87.411 Base-Backbone interact. energy: -0.187 local terms energy: -93.608316 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -22.194 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: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -173.296241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.296241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.353001 (E_RNA) where: Base-Base interactions energy: -100.751 where: short stacking energy: -63.138 Base-Backbone interact. energy: 0.678 local terms energy: -73.279630 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -6.754 tors. eta vs tors. theta energy: -13.808 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: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -156.567827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.567827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.608345 (E_RNA) where: Base-Base interactions energy: -87.395 where: short stacking energy: -55.840 Base-Backbone interact. energy: -0.212 local terms energy: -69.000947 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -6.946 tors. eta vs tors. theta energy: -6.007 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: 233 Temperature: 1.250000 Total energy: -164.370167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.370167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.370167 (E_RNA) where: Base-Base interactions energy: -84.199 where: short stacking energy: -54.411 Base-Backbone interact. energy: 0.303 local terms energy: -80.474104 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -13.266 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: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -148.143656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.143656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.205968 (E_RNA) where: Base-Base interactions energy: -81.671 where: short stacking energy: -43.645 Base-Backbone interact. energy: -0.095 local terms energy: -66.440316 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -10.970 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -3.386 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: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -140.077283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.077283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.095855 (E_RNA) where: Base-Base interactions energy: -66.754 where: short stacking energy: -35.038 Base-Backbone interact. energy: -0.495 local terms energy: -72.847300 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -1.933 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: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -304.398543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.398543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.635406 (E_RNA) where: Base-Base interactions energy: -185.097 where: short stacking energy: -96.725 Base-Backbone interact. energy: -0.109 local terms energy: -119.430221 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -32.749 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: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -277.449387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.449387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.451653 (E_RNA) where: Base-Base interactions energy: -181.570 where: short stacking energy: -96.160 Base-Backbone interact. energy: -0.100 local terms energy: -95.781364 where: bonds (distance) C4'-P energy: -13.417 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -24.920 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: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -275.398197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.398197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.427408 (E_RNA) where: Base-Base interactions energy: -167.323 where: short stacking energy: -88.883 Base-Backbone interact. energy: -0.040 local terms energy: -108.064500 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -26.439 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: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -262.197285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.197285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.222620 (E_RNA) where: Base-Base interactions energy: -160.058 where: short stacking energy: -83.164 Base-Backbone interact. energy: -0.033 local terms energy: -102.131393 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -27.032 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: 234 Temperature: 1.100000 Total energy: -245.209349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.209349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.209349 (E_RNA) where: Base-Base interactions energy: -159.938 where: short stacking energy: -86.840 Base-Backbone interact. energy: -0.047 local terms energy: -85.224392 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -13.717 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -22.514 Dist. restrs. and SS energy: 0.000 (S_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: 234 Temperature: 1.150000 Total energy: -205.037586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.037586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.037586 (E_RNA) where: Base-Base interactions energy: -126.195 where: short stacking energy: -61.698 Base-Backbone interact. energy: -0.589 local terms energy: -78.253475 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -6.677 tors. eta vs tors. theta energy: -13.276 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: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -165.335743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.335743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.335743 (E_RNA) where: Base-Base interactions energy: -83.646 where: short stacking energy: -48.102 Base-Backbone interact. energy: -0.497 local terms energy: -81.193098 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -10.542 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: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -150.258215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.258215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.277501 (E_RNA) where: Base-Base interactions energy: -79.351 where: short stacking energy: -49.920 Base-Backbone interact. energy: -0.170 local terms energy: -70.756269 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -8.124 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: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -143.328409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.328409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.329780 (E_RNA) where: Base-Base interactions energy: -68.053 where: short stacking energy: -32.399 Base-Backbone interact. energy: -1.270 local terms energy: -74.006563 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -4.147 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: 234 Temperature: 1.350000 Total energy: -159.324316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.324316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.393668 (E_RNA) where: Base-Base interactions energy: -92.943 where: short stacking energy: -54.751 Base-Backbone interact. energy: -0.121 local terms energy: -66.329802 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -4.612 tors. eta vs tors. theta energy: -9.776 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: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -292.241291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.241291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.572645 (E_RNA) where: Base-Base interactions energy: -191.801 where: short stacking energy: -98.613 Base-Backbone interact. energy: 0.715 local terms energy: -101.487017 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -24.174 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: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -285.714597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.714597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.764477 (E_RNA) where: Base-Base interactions energy: -178.417 where: short stacking energy: -102.162 Base-Backbone interact. energy: -0.027 local terms energy: -107.320330 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -27.517 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: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -272.188056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.188056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.219268 (E_RNA) where: Base-Base interactions energy: -166.553 where: short stacking energy: -93.973 Base-Backbone interact. energy: -0.140 local terms energy: -105.526185 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -29.156 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: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -258.111574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.111574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.111574 (E_RNA) where: Base-Base interactions energy: -154.809 where: short stacking energy: -91.854 Base-Backbone interact. energy: 0.030 local terms energy: -103.332808 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -24.543 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: 5, replica: 9 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -259.574796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.574796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.600238 (E_RNA) where: Base-Base interactions energy: -155.052 where: short stacking energy: -86.920 Base-Backbone interact. energy: -0.008 local terms energy: -104.541071 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -26.896 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: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -199.053083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.053083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.122556 (E_RNA) where: Base-Base interactions energy: -108.246 where: short stacking energy: -66.271 Base-Backbone interact. energy: -0.071 local terms energy: -90.805210 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -16.224 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: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -160.350707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.350707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.366362 (E_RNA) where: Base-Base interactions energy: -81.732 where: short stacking energy: -48.668 Base-Backbone interact. energy: -0.112 local terms energy: -78.521818 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -7.567 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: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -162.311098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.311098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.681666 (E_RNA) where: Base-Base interactions energy: -84.766 where: short stacking energy: -50.694 Base-Backbone interact. energy: -0.540 local terms energy: -77.375869 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -9.034 tors. eta vs tors. theta energy: -11.130 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: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -142.509400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.509400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.515547 (E_RNA) where: Base-Base interactions energy: -81.908 where: short stacking energy: -47.075 Base-Backbone interact. energy: -0.477 local terms energy: -60.129948 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -11.105 flat angles P-C4'-P energy: -7.799 tors. eta vs tors. theta energy: -5.698 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: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -142.494184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.494184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.494184 (E_RNA) where: Base-Base interactions energy: -83.323 where: short stacking energy: -45.427 Base-Backbone interact. energy: 0.074 local terms energy: -59.244802 where: bonds (distance) C4'-P energy: -10.613 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -15.658 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -5.387 Dist. restrs. and SS energy: 0.000 (S_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: 236 Temperature: 0.900000 Total energy: -297.440658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.440658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.596817 (E_RNA) where: Base-Base interactions energy: -184.376 where: short stacking energy: -101.658 Base-Backbone interact. energy: -0.013 local terms energy: -113.208282 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -29.718 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: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -297.526985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.526985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.526985 (E_RNA) where: Base-Base interactions energy: -186.229 where: short stacking energy: -100.885 Base-Backbone interact. energy: -0.002 local terms energy: -111.295938 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -27.873 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: 3, replica: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -270.269961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.269961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.269961 (E_RNA) where: Base-Base interactions energy: -172.424 where: short stacking energy: -92.927 Base-Backbone interact. energy: -0.041 local terms energy: -97.804606 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -22.511 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: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -271.105324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.105324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.105324 (E_RNA) where: Base-Base interactions energy: -165.298 where: short stacking energy: -91.007 Base-Backbone interact. energy: -0.005 local terms energy: -105.801896 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -28.030 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: 5, replica: 9 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -261.519983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.519983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.519983 (E_RNA) where: Base-Base interactions energy: -160.037 where: short stacking energy: -90.672 Base-Backbone interact. energy: -0.055 local terms energy: -101.427850 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -28.882 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: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -158.497162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.497162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.594636 (E_RNA) where: Base-Base interactions energy: -82.992 where: short stacking energy: -56.656 Base-Backbone interact. energy: 0.217 local terms energy: -75.819173 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -6.371 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: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -153.318660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.318660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.365335 (E_RNA) where: Base-Base interactions energy: -78.265 where: short stacking energy: -37.940 Base-Backbone interact. energy: -0.450 local terms energy: -74.650724 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -9.188 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: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -148.704443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.704443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.725088 (E_RNA) where: Base-Base interactions energy: -74.104 where: short stacking energy: -50.193 Base-Backbone interact. energy: -0.406 local terms energy: -74.214601 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -8.838 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: 236 Temperature: 1.300000 Total energy: -170.097233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.097233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.144618 (E_RNA) where: Base-Base interactions energy: -92.692 where: short stacking energy: -57.326 Base-Backbone interact. energy: -0.516 local terms energy: -76.936303 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -15.654 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -12.959 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: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -151.688655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.688655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.775280 (E_RNA) where: Base-Base interactions energy: -72.871 where: short stacking energy: -41.501 Base-Backbone interact. energy: -0.347 local terms energy: -78.556743 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -10.615 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: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -289.593639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.593639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.593639 (E_RNA) where: Base-Base interactions energy: -175.448 where: short stacking energy: -101.050 Base-Backbone interact. energy: -0.028 local terms energy: -114.117440 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -29.781 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: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -270.899383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.899383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.924682 (E_RNA) where: Base-Base interactions energy: -168.597 where: short stacking energy: -87.858 Base-Backbone interact. energy: -0.048 local terms energy: -102.279527 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -26.891 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: 237 Temperature: 1.000000 Total energy: -269.308414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.308414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.308414 (E_RNA) where: Base-Base interactions energy: -170.734 where: short stacking energy: -94.589 Base-Backbone interact. energy: 0.639 local terms energy: -99.213589 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -25.010 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: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -259.012464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.012464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.012464 (E_RNA) where: Base-Base interactions energy: -164.002 where: short stacking energy: -86.678 Base-Backbone interact. energy: -0.102 local terms energy: -94.908064 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -21.454 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: 5, replica: 9 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -250.364360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.364360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.364360 (E_RNA) where: Base-Base interactions energy: -152.926 where: short stacking energy: -85.200 Base-Backbone interact. energy: -0.394 local terms energy: -97.043957 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -26.052 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: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -179.822098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.822098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.846614 (E_RNA) where: Base-Base interactions energy: -94.330 where: short stacking energy: -55.729 Base-Backbone interact. energy: -0.338 local terms energy: -85.178519 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -11.583 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: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -168.009877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.009877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.083482 (E_RNA) where: Base-Base interactions energy: -92.221 where: short stacking energy: -47.181 Base-Backbone interact. energy: -0.287 local terms energy: -75.575334 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -11.629 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: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -162.236997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.236997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.329266 (E_RNA) where: Base-Base interactions energy: -90.579 where: short stacking energy: -50.262 Base-Backbone interact. energy: 0.596 local terms energy: -72.346322 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -7.639 tors. eta vs tors. theta energy: -7.189 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: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -138.251711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.251711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.262428 (E_RNA) where: Base-Base interactions energy: -77.573 where: short stacking energy: -47.402 Base-Backbone interact. energy: -0.356 local terms energy: -60.333318 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -10.561 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -1.066 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: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -131.926110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.926110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.955038 (E_RNA) where: Base-Base interactions energy: -66.871 where: short stacking energy: -40.745 Base-Backbone interact. energy: -0.206 local terms energy: -64.878386 where: bonds (distance) C4'-P energy: -12.282 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: 1.401 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: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -298.412481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.412481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.741510 (E_RNA) where: Base-Base interactions energy: -188.616 where: short stacking energy: -105.999 Base-Backbone interact. energy: -0.004 local terms energy: -110.122046 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -32.477 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -263.334757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.334757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.361564 (E_RNA) where: Base-Base interactions energy: -169.352 where: short stacking energy: -92.683 Base-Backbone interact. energy: -0.052 local terms energy: -93.957602 where: bonds (distance) C4'-P energy: -13.785 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -25.833 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: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -269.917045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.917045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.045776 (E_RNA) where: Base-Base interactions energy: -172.597 where: short stacking energy: -101.243 Base-Backbone interact. energy: -0.140 local terms energy: -97.308256 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -27.747 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: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -276.537072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.537072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.573695 (E_RNA) where: Base-Base interactions energy: -178.008 where: short stacking energy: -91.997 Base-Backbone interact. energy: -0.093 local terms energy: -98.473151 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -28.686 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: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -255.165980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.165980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.165980 (E_RNA) where: Base-Base interactions energy: -158.160 where: short stacking energy: -94.038 Base-Backbone interact. energy: -0.019 local terms energy: -96.987046 where: bonds (distance) C4'-P energy: -14.455 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -26.691 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: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -199.881501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.881501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.968468 (E_RNA) where: Base-Base interactions energy: -118.222 where: short stacking energy: -59.816 Base-Backbone interact. energy: -0.229 local terms energy: -81.517824 where: bonds (distance) C4'-P energy: -12.079 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -13.971 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: 238 Temperature: 1.200000 Total energy: -164.971488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.971488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.971488 (E_RNA) where: Base-Base interactions energy: -87.104 where: short stacking energy: -52.039 Base-Backbone interact. energy: -0.159 local terms energy: -77.709115 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -7.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -146.647294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.647294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.754253 (E_RNA) where: Base-Base interactions energy: -72.301 where: short stacking energy: -42.527 Base-Backbone interact. energy: -0.134 local terms energy: -74.319293 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -14.318 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -5.566 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: 9, replica: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -146.320730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.320730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.320730 (E_RNA) where: Base-Base interactions energy: -65.125 where: short stacking energy: -39.168 Base-Backbone interact. energy: -0.038 local terms energy: -81.157599 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -8.502 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: 10, replica: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -123.706536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.706536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.727832 (E_RNA) where: Base-Base interactions energy: -61.219 where: short stacking energy: -35.801 Base-Backbone interact. energy: -0.464 local terms energy: -62.044466 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -6.408 tors. eta vs tors. theta energy: -6.834 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: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -281.783444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.783444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.898813 (E_RNA) where: Base-Base interactions energy: -186.620 where: short stacking energy: -87.954 Base-Backbone interact. energy: -0.092 local terms energy: -95.187064 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -21.388 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: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -273.033932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.033932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.048278 (E_RNA) where: Base-Base interactions energy: -164.376 where: short stacking energy: -88.392 Base-Backbone interact. energy: -0.002 local terms energy: -108.670214 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -28.688 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: 239 Temperature: 1.000000 Total energy: -269.996243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.996243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.996243 (E_RNA) where: Base-Base interactions energy: -168.592 where: short stacking energy: -101.941 Base-Backbone interact. energy: -0.001 local terms energy: -101.402783 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -28.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -287.796434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.796434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.796434 (E_RNA) where: Base-Base interactions energy: -182.202 where: short stacking energy: -102.451 Base-Backbone interact. energy: -0.000 local terms energy: -105.593787 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -27.958 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: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -259.079707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.079707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.124071 (E_RNA) where: Base-Base interactions energy: -161.007 where: short stacking energy: -81.190 Base-Backbone interact. energy: 0.119 local terms energy: -98.235443 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -25.606 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: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -183.920994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.920994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.920994 (E_RNA) where: Base-Base interactions energy: -99.513 where: short stacking energy: -67.082 Base-Backbone interact. energy: 1.736 local terms energy: -86.144093 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -7.987 tors. eta vs tors. theta energy: -17.706 Dist. restrs. and SS energy: 0.000 (S_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: 239 Temperature: 1.200000 Total energy: -178.419857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.419857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.635627 (E_RNA) where: Base-Base interactions energy: -103.999 where: short stacking energy: -54.051 Base-Backbone interact. energy: 0.479 local terms energy: -75.115788 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -9.024 tors. eta vs tors. theta energy: -7.353 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: 8, replica: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -137.349028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.349028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.374844 (E_RNA) where: Base-Base interactions energy: -85.568 where: short stacking energy: -51.924 Base-Backbone interact. energy: -0.015 local terms energy: -51.792033 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -10.349 flat angles C4'-P-C4' energy: -9.330 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -4.515 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: 239 Temperature: 1.300000 Total energy: -161.101741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.101741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.130111 (E_RNA) where: Base-Base interactions energy: -84.913 where: short stacking energy: -46.502 Base-Backbone interact. energy: 0.789 local terms energy: -77.005993 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -6.032 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: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -143.516759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.516759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.516759 (E_RNA) where: Base-Base interactions energy: -61.013 where: short stacking energy: -29.277 Base-Backbone interact. energy: 1.970 local terms energy: -84.473263 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -9.856 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: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -299.042049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.042049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.102569 (E_RNA) where: Base-Base interactions energy: -188.815 where: short stacking energy: -94.858 Base-Backbone interact. energy: -0.047 local terms energy: -110.240534 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -27.181 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: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -275.432856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.432856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.513328 (E_RNA) where: Base-Base interactions energy: -174.172 where: short stacking energy: -98.386 Base-Backbone interact. energy: -0.027 local terms energy: -101.314360 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -23.880 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: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -271.865025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.865025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.868074 (E_RNA) where: Base-Base interactions energy: -165.377 where: short stacking energy: -91.503 Base-Backbone interact. energy: -0.020 local terms energy: -106.471002 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -24.422 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: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -255.722034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.722034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.744333 (E_RNA) where: Base-Base interactions energy: -160.124 where: short stacking energy: -91.088 Base-Backbone interact. energy: -0.014 local terms energy: -95.606274 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -27.331 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: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -241.352671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.352671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.352671 (E_RNA) where: Base-Base interactions energy: -141.916 where: short stacking energy: -79.483 Base-Backbone interact. energy: -0.237 local terms energy: -99.199199 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -18.150 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: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -169.980727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.980727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.042030 (E_RNA) where: Base-Base interactions energy: -93.955 where: short stacking energy: -53.153 Base-Backbone interact. energy: -0.300 local terms energy: -75.787372 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -6.379 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: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -157.199773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.199773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.199773 (E_RNA) where: Base-Base interactions energy: -83.277 where: short stacking energy: -51.410 Base-Backbone interact. energy: -0.173 local terms energy: -73.750441 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -6.338 Dist. restrs. and SS energy: 0.000 (S_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: 240 Temperature: 1.250000 Total energy: -138.390118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.390118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.396937 (E_RNA) where: Base-Base interactions energy: -60.338 where: short stacking energy: -34.085 Base-Backbone interact. energy: -0.176 local terms energy: -77.882328 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -3.171 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: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -134.412015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.412015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.412015 (E_RNA) where: Base-Base interactions energy: -71.519 where: short stacking energy: -37.770 Base-Backbone interact. energy: -0.092 local terms energy: -62.801075 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -10.066 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -0.629 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: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -142.027227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.027227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.027227 (E_RNA) where: Base-Base interactions energy: -69.833 where: short stacking energy: -38.474 Base-Backbone interact. energy: -0.348 local terms energy: -71.846522 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -16.105 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -5.384 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: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -302.857471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.857471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.857471 (E_RNA) where: Base-Base interactions energy: -189.804 where: short stacking energy: -104.496 Base-Backbone interact. energy: -0.001 local terms energy: -113.052268 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -30.155 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: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -281.134176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.134176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.274669 (E_RNA) where: Base-Base interactions energy: -173.397 where: short stacking energy: -101.138 Base-Backbone interact. energy: -0.011 local terms energy: -107.866378 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -31.932 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: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -268.981552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.981552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.056074 (E_RNA) where: Base-Base interactions energy: -165.424 where: short stacking energy: -94.315 Base-Backbone interact. energy: -0.009 local terms energy: -103.622865 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -28.110 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: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -257.203963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.203963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.203963 (E_RNA) where: Base-Base interactions energy: -155.844 where: short stacking energy: -85.207 Base-Backbone interact. energy: -0.550 local terms energy: -100.810305 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -23.497 Dist. restrs. and SS energy: 0.000 (S_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: 241 Temperature: 1.100000 Total energy: -258.251040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.251040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.389640 (E_RNA) where: Base-Base interactions energy: -161.286 where: short stacking energy: -72.703 Base-Backbone interact. energy: -0.202 local terms energy: -96.901015 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -23.878 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: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -167.789031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.789031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.808383 (E_RNA) where: Base-Base interactions energy: -83.222 where: short stacking energy: -46.627 Base-Backbone interact. energy: -0.182 local terms energy: -84.404478 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -7.594 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: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -152.107229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.107229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.200054 (E_RNA) where: Base-Base interactions energy: -74.067 where: short stacking energy: -42.635 Base-Backbone interact. energy: -0.744 local terms energy: -77.388699 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -8.252 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: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -143.421158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.421158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.463337 (E_RNA) where: Base-Base interactions energy: -67.099 where: short stacking energy: -38.118 Base-Backbone interact. energy: -0.054 local terms energy: -76.310565 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -2.812 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: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -127.268675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.268675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.345302 (E_RNA) where: Base-Base interactions energy: -69.198 where: short stacking energy: -41.364 Base-Backbone interact. energy: -0.341 local terms energy: -57.806033 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -6.592 tors. eta vs tors. theta energy: -2.907 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: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -133.007986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.007986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.009875 (E_RNA) where: Base-Base interactions energy: -66.013 where: short stacking energy: -39.508 Base-Backbone interact. energy: -0.534 local terms energy: -66.462690 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -1.519 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: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -298.142282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.142282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.142282 (E_RNA) where: Base-Base interactions energy: -187.941 where: short stacking energy: -102.504 Base-Backbone interact. energy: -0.008 local terms energy: -110.192941 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -33.543 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: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -283.524809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.524809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.530320 (E_RNA) where: Base-Base interactions energy: -175.916 where: short stacking energy: -93.245 Base-Backbone interact. energy: -0.090 local terms energy: -107.523992 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -27.004 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: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -257.463260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.463260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.463260 (E_RNA) where: Base-Base interactions energy: -158.018 where: short stacking energy: -85.750 Base-Backbone interact. energy: -0.143 local terms energy: -99.302507 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -24.466 Dist. restrs. and SS energy: 0.000 (S_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: 242 Temperature: 1.050000 Total energy: -277.680005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.680005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.789725 (E_RNA) where: Base-Base interactions energy: -176.510 where: short stacking energy: -95.829 Base-Backbone interact. energy: -0.146 local terms energy: -101.133338 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -26.956 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: 9 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -248.734890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.734890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.754370 (E_RNA) where: Base-Base interactions energy: -153.916 where: short stacking energy: -83.176 Base-Backbone interact. energy: -0.087 local terms energy: -94.751838 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -23.321 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: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -157.307499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.307499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.319974 (E_RNA) where: Base-Base interactions energy: -71.617 where: short stacking energy: -41.044 Base-Backbone interact. energy: -0.258 local terms energy: -85.444948 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -7.844 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: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -160.673468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.673468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.719865 (E_RNA) where: Base-Base interactions energy: -82.002 where: short stacking energy: -48.917 Base-Backbone interact. energy: 0.767 local terms energy: -79.484822 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -6.762 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: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -149.013710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.013710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.543485 (E_RNA) where: Base-Base interactions energy: -87.088 where: short stacking energy: -39.054 Base-Backbone interact. energy: 0.712 local terms energy: -63.167591 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -10.736 flat angles P-C4'-P energy: -7.147 tors. eta vs tors. theta energy: -9.555 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -137.094153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.094153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.192117 (E_RNA) where: Base-Base interactions energy: -72.442 where: short stacking energy: -44.824 Base-Backbone interact. energy: -0.267 local terms energy: -64.482438 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -6.497 tors. eta vs tors. theta energy: -4.068 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: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -129.622601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.622601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.622601 (E_RNA) where: Base-Base interactions energy: -64.088 where: short stacking energy: -41.519 Base-Backbone interact. energy: -0.720 local terms energy: -64.814551 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -12.779 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -2.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -299.517985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.517985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.535958 (E_RNA) where: Base-Base interactions energy: -190.213 where: short stacking energy: -101.830 Base-Backbone interact. energy: -0.004 local terms energy: -109.318688 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -29.284 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: 243 Temperature: 0.950000 Total energy: -282.793717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.793717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.793717 (E_RNA) where: Base-Base interactions energy: -175.385 where: short stacking energy: -96.338 Base-Backbone interact. energy: -0.519 local terms energy: -106.889881 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -26.529 Dist. restrs. and SS energy: 0.000 (S_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: 243 Temperature: 1.000000 Total energy: -261.737013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.737013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.374360 (E_RNA) where: Base-Base interactions energy: -157.058 where: short stacking energy: -79.725 Base-Backbone interact. energy: 0.136 local terms energy: -105.451598 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -22.586 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: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -276.265195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.265195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.265195 (E_RNA) where: Base-Base interactions energy: -174.271 where: short stacking energy: -97.399 Base-Backbone interact. energy: -0.012 local terms energy: -101.982275 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -24.392 Dist. restrs. and SS energy: 0.000 (S_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: 243 Temperature: 1.100000 Total energy: -260.102352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.102352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.205476 (E_RNA) where: Base-Base interactions energy: -155.386 where: short stacking energy: -82.087 Base-Backbone interact. energy: -0.003 local terms energy: -104.816325 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -27.776 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: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -174.432928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.432928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.557092 (E_RNA) where: Base-Base interactions energy: -86.602 where: short stacking energy: -47.266 Base-Backbone interact. energy: -0.116 local terms energy: -87.838710 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -10.080 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: 243 Temperature: 1.200000 Total energy: -152.360526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.360526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.360526 (E_RNA) where: Base-Base interactions energy: -84.936 where: short stacking energy: -49.463 Base-Backbone interact. energy: 1.275 local terms energy: -68.699893 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -6.318 tors. eta vs tors. theta energy: -6.025 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: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -144.955665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.955665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.955665 (E_RNA) where: Base-Base interactions energy: -70.792 where: short stacking energy: -39.279 Base-Backbone interact. energy: -0.458 local terms energy: -73.705048 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -10.254 Dist. restrs. and SS energy: 0.000 (S_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: 243 Temperature: 1.300000 Total energy: -154.276307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.276307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.343768 (E_RNA) where: Base-Base interactions energy: -80.460 where: short stacking energy: -50.048 Base-Backbone interact. energy: -0.238 local terms energy: -73.645547 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -10.933 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: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -140.625660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.625660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.698950 (E_RNA) where: Base-Base interactions energy: -78.517 where: short stacking energy: -37.073 Base-Backbone interact. energy: 0.103 local terms energy: -62.284778 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -12.087 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -6.149 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: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -287.664088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.664088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.675307 (E_RNA) where: Base-Base interactions energy: -172.509 where: short stacking energy: -93.407 Base-Backbone interact. energy: -0.460 local terms energy: -114.706425 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -29.019 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: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -289.525919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.525919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.603202 (E_RNA) where: Base-Base interactions energy: -186.080 where: short stacking energy: -101.365 Base-Backbone interact. energy: -0.003 local terms energy: -103.520409 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -27.387 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: 244 Temperature: 1.000000 Total energy: -268.463731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.463731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.820236 (E_RNA) where: Base-Base interactions energy: -177.965 where: short stacking energy: -98.407 Base-Backbone interact. energy: -0.025 local terms energy: -90.829836 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -26.560 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: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -255.046828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.046828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.046828 (E_RNA) where: Base-Base interactions energy: -156.878 where: short stacking energy: -84.478 Base-Backbone interact. energy: -0.054 local terms energy: -98.115101 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -26.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -248.011653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.011653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.011653 (E_RNA) where: Base-Base interactions energy: -157.334 where: short stacking energy: -79.290 Base-Backbone interact. energy: -0.306 local terms energy: -90.371504 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -20.058 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: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -178.459950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.459950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.459950 (E_RNA) where: Base-Base interactions energy: -102.651 where: short stacking energy: -60.645 Base-Backbone interact. energy: -0.034 local terms energy: -75.774801 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -11.066 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -8.007 tors. eta vs tors. theta energy: -15.556 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: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -168.725373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.725373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.725373 (E_RNA) where: Base-Base interactions energy: -102.365 where: short stacking energy: -66.022 Base-Backbone interact. energy: 0.730 local terms energy: -67.090394 where: bonds (distance) C4'-P energy: -12.990 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -7.911 tors. eta vs tors. theta energy: -10.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -165.350844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.350844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.383190 (E_RNA) where: Base-Base interactions energy: -89.238 where: short stacking energy: -49.551 Base-Backbone interact. energy: -0.245 local terms energy: -75.899635 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -11.094 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: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -153.657404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.657404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.678394 (E_RNA) where: Base-Base interactions energy: -80.331 where: short stacking energy: -46.024 Base-Backbone interact. energy: 1.105 local terms energy: -74.451866 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -10.058 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: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -134.692517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.692517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.779738 (E_RNA) where: Base-Base interactions energy: -68.036 where: short stacking energy: -35.754 Base-Backbone interact. energy: -0.154 local terms energy: -66.589115 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -12.543 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -7.381 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: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -285.313683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.313683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.313683 (E_RNA) where: Base-Base interactions energy: -181.244 where: short stacking energy: -100.266 Base-Backbone interact. energy: -0.058 local terms energy: -104.012112 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -27.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -291.950442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.950442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.020124 (E_RNA) where: Base-Base interactions energy: -180.643 where: short stacking energy: -103.268 Base-Backbone interact. energy: -0.088 local terms energy: -111.288474 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -33.696 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: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -285.979629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.979629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.004771 (E_RNA) where: Base-Base interactions energy: -180.985 where: short stacking energy: -93.279 Base-Backbone interact. energy: 0.725 local terms energy: -105.744727 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -29.341 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: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -255.496915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.496915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.540873 (E_RNA) where: Base-Base interactions energy: -156.366 where: short stacking energy: -83.763 Base-Backbone interact. energy: -0.157 local terms energy: -99.017312 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -25.692 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: 5, replica: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -245.180379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.180379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.180379 (E_RNA) where: Base-Base interactions energy: -152.735 where: short stacking energy: -79.184 Base-Backbone interact. energy: -0.164 local terms energy: -92.281041 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -19.326 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: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -164.950228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.950228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.950228 (E_RNA) where: Base-Base interactions energy: -96.521 where: short stacking energy: -48.147 Base-Backbone interact. energy: -0.253 local terms energy: -68.175537 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -13.987 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -6.903 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: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -184.711129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.711129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.711129 (E_RNA) where: Base-Base interactions energy: -99.684 where: short stacking energy: -67.224 Base-Backbone interact. energy: 0.227 local terms energy: -85.253895 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -18.588 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: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -173.516898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.516898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.542973 (E_RNA) where: Base-Base interactions energy: -96.425 where: short stacking energy: -53.180 Base-Backbone interact. energy: 0.082 local terms energy: -77.199450 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -5.063 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: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -144.056360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.056360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.056360 (E_RNA) where: Base-Base interactions energy: -74.253 where: short stacking energy: -42.054 Base-Backbone interact. energy: -1.040 local terms energy: -68.763285 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -5.488 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: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -119.136903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.136903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.176583 (E_RNA) where: Base-Base interactions energy: -68.383 where: short stacking energy: -28.028 Base-Backbone interact. energy: 1.520 local terms energy: -52.313706 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -14.349 flat angles P-C4'-P energy: -7.342 tors. eta vs tors. theta energy: 5.313 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: 246 Temperature: 0.900000 Total energy: -292.022303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.022303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.143261 (E_RNA) where: Base-Base interactions energy: -175.635 where: short stacking energy: -101.633 Base-Backbone interact. energy: 0.459 local terms energy: -116.967015 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -31.956 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: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -279.463562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.463562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.463562 (E_RNA) where: Base-Base interactions energy: -168.451 where: short stacking energy: -89.665 Base-Backbone interact. energy: -0.090 local terms energy: -110.922975 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -28.693 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: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -285.494565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.494565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.494565 (E_RNA) where: Base-Base interactions energy: -176.379 where: short stacking energy: -104.795 Base-Backbone interact. energy: -0.015 local terms energy: -109.099906 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -32.450 Dist. restrs. and SS energy: 0.000 (S_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: 246 Temperature: 1.050000 Total energy: -251.639482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.639482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.072321 (E_RNA) where: Base-Base interactions energy: -152.713 where: short stacking energy: -82.284 Base-Backbone interact. energy: -0.216 local terms energy: -99.143437 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -24.303 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: 5, replica: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -245.143598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.143598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.243712 (E_RNA) where: Base-Base interactions energy: -147.752 where: short stacking energy: -81.002 Base-Backbone interact. energy: -0.090 local terms energy: -97.401097 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -25.284 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: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -162.899094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.899094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.899094 (E_RNA) where: Base-Base interactions energy: -81.237 where: short stacking energy: -55.321 Base-Backbone interact. energy: -0.178 local terms energy: -81.484433 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -12.693 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -16.966 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: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -174.879857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.879857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.879857 (E_RNA) where: Base-Base interactions energy: -101.997 where: short stacking energy: -55.943 Base-Backbone interact. energy: -0.465 local terms energy: -72.418567 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -4.992 Dist. restrs. and SS energy: 0.000 (S_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: 246 Temperature: 1.250000 Total energy: -157.888839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.888839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.888839 (E_RNA) where: Base-Base interactions energy: -86.889 where: short stacking energy: -36.514 Base-Backbone interact. energy: -0.452 local terms energy: -70.547703 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -14.119 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -7.272 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: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -139.891395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.891395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.988735 (E_RNA) where: Base-Base interactions energy: -86.360 where: short stacking energy: -49.011 Base-Backbone interact. energy: 0.401 local terms energy: -54.029999 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: -1.518 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: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -133.915322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.915322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.915322 (E_RNA) where: Base-Base interactions energy: -76.321 where: short stacking energy: -38.090 Base-Backbone interact. energy: -0.832 local terms energy: -56.762369 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -1.168 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: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -289.732759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.732759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.763861 (E_RNA) where: Base-Base interactions energy: -185.224 where: short stacking energy: -103.295 Base-Backbone interact. energy: -0.002 local terms energy: -104.537754 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -13.928 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -30.321 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: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -293.424041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.424041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.435718 (E_RNA) where: Base-Base interactions energy: -185.259 where: short stacking energy: -91.792 Base-Backbone interact. energy: -0.020 local terms energy: -108.157084 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -30.654 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: 247 Temperature: 1.000000 Total energy: -280.090545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.090545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.106057 (E_RNA) where: Base-Base interactions energy: -171.343 where: short stacking energy: -96.965 Base-Backbone interact. energy: -0.012 local terms energy: -108.750454 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -24.278 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: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -244.209894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.209894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.227258 (E_RNA) where: Base-Base interactions energy: -152.660 where: short stacking energy: -88.144 Base-Backbone interact. energy: 1.117 local terms energy: -92.684793 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -22.503 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: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -255.424448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.424448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.674812 (E_RNA) where: Base-Base interactions energy: -162.297 where: short stacking energy: -94.806 Base-Backbone interact. energy: 1.020 local terms energy: -94.398483 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -21.853 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: 6, replica: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -161.542456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.542456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.542456 (E_RNA) where: Base-Base interactions energy: -78.700 where: short stacking energy: -56.591 Base-Backbone interact. energy: -0.048 local terms energy: -82.794168 where: bonds (distance) C4'-P energy: -14.853 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -11.774 Dist. restrs. and SS energy: 0.000 (S_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: 247 Temperature: 1.200000 Total energy: -175.585744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.585744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.598765 (E_RNA) where: Base-Base interactions energy: -88.951 where: short stacking energy: -52.746 Base-Backbone interact. energy: -0.226 local terms energy: -86.422099 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -8.358 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: 247 Temperature: 1.250000 Total energy: -195.320111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.320111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.331467 (E_RNA) where: Base-Base interactions energy: -122.166 where: short stacking energy: -60.685 Base-Backbone interact. energy: -0.183 local terms energy: -72.982601 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -10.191 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: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -144.104735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.104735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.104735 (E_RNA) where: Base-Base interactions energy: -72.371 where: short stacking energy: -43.065 Base-Backbone interact. energy: 1.926 local terms energy: -73.659987 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -14.215 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -9.269 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: 10, replica: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -153.053743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.053743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.072621 (E_RNA) where: Base-Base interactions energy: -77.945 where: short stacking energy: -44.425 Base-Backbone interact. energy: -1.060 local terms energy: -74.067330 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: -4.757 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: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -300.642383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.642383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.869650 (E_RNA) where: Base-Base interactions energy: -182.232 where: short stacking energy: -103.578 Base-Backbone interact. energy: -0.024 local terms energy: -118.613033 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -33.544 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -296.125293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.125293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.153444 (E_RNA) where: Base-Base interactions energy: -185.388 where: short stacking energy: -102.729 Base-Backbone interact. energy: -0.061 local terms energy: -110.705355 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -30.066 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: 248 Temperature: 1.000000 Total energy: -282.113193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.113193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.317873 (E_RNA) where: Base-Base interactions energy: -180.268 where: short stacking energy: -104.428 Base-Backbone interact. energy: -0.001 local terms energy: -102.048996 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -30.748 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: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -268.322166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.322166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.465033 (E_RNA) where: Base-Base interactions energy: -167.561 where: short stacking energy: -94.417 Base-Backbone interact. energy: -0.056 local terms energy: -100.848510 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -28.270 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: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -248.671065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.671065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.729097 (E_RNA) where: Base-Base interactions energy: -155.042 where: short stacking energy: -80.239 Base-Backbone interact. energy: -0.034 local terms energy: -93.653371 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -23.833 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: 248 Temperature: 1.150000 Total energy: -159.207206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.207206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.343239 (E_RNA) where: Base-Base interactions energy: -92.495 where: short stacking energy: -41.682 Base-Backbone interact. energy: -0.512 local terms energy: -66.336722 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -2.323 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: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -210.044192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.044192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.090847 (E_RNA) where: Base-Base interactions energy: -118.518 where: short stacking energy: -69.487 Base-Backbone interact. energy: -0.212 local terms energy: -91.361289 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -22.104 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: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -163.864826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.864826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.877628 (E_RNA) where: Base-Base interactions energy: -88.651 where: short stacking energy: -39.181 Base-Backbone interact. energy: 0.614 local terms energy: -75.840822 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -5.086 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: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -140.008158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.008158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.085964 (E_RNA) where: Base-Base interactions energy: -80.367 where: short stacking energy: -43.235 Base-Backbone interact. energy: -1.129 local terms energy: -58.589443 where: bonds (distance) C4'-P energy: -12.989 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -1.540 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: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -136.928217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.928217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.939361 (E_RNA) where: Base-Base interactions energy: -72.525 where: short stacking energy: -41.089 Base-Backbone interact. energy: 1.032 local terms energy: -65.446690 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -10.644 flat angles P-C4'-P energy: -6.992 tors. eta vs tors. theta energy: -7.390 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: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -296.829153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.829153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.829153 (E_RNA) where: Base-Base interactions energy: -183.127 where: short stacking energy: -97.179 Base-Backbone interact. energy: -0.061 local terms energy: -113.641592 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -31.727 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: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -280.597348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.597348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.876568 (E_RNA) where: Base-Base interactions energy: -177.885 where: short stacking energy: -98.931 Base-Backbone interact. energy: -0.015 local terms energy: -102.976100 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -24.461 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: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -267.539292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.539292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.539292 (E_RNA) where: Base-Base interactions energy: -166.416 where: short stacking energy: -88.162 Base-Backbone interact. energy: -0.022 local terms energy: -101.101709 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -27.034 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: 4, replica: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -272.259279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.259279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.713853 (E_RNA) where: Base-Base interactions energy: -171.613 where: short stacking energy: -87.990 Base-Backbone interact. energy: 0.328 local terms energy: -101.428957 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -25.437 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -254.596020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.596020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.710771 (E_RNA) where: Base-Base interactions energy: -152.890 where: short stacking energy: -85.075 Base-Backbone interact. energy: -0.042 local terms energy: -101.778938 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -30.569 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: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -180.694858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.694858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.694858 (E_RNA) where: Base-Base interactions energy: -92.459 where: short stacking energy: -65.208 Base-Backbone interact. energy: -0.102 local terms energy: -88.133911 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -16.111 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: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -152.727795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.727795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.734580 (E_RNA) where: Base-Base interactions energy: -90.298 where: short stacking energy: -48.354 Base-Backbone interact. energy: -0.155 local terms energy: -62.281118 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -10.940 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -3.821 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: 249 Temperature: 1.250000 Total energy: -165.521494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.521494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.623369 (E_RNA) where: Base-Base interactions energy: -86.651 where: short stacking energy: -57.728 Base-Backbone interact. energy: 1.768 local terms energy: -80.740005 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -13.701 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: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -158.418886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.418886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.441975 (E_RNA) where: Base-Base interactions energy: -75.975 where: short stacking energy: -43.537 Base-Backbone interact. energy: -0.153 local terms energy: -82.313603 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -6.630 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: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -126.034182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.034182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.077212 (E_RNA) where: Base-Base interactions energy: -65.505 where: short stacking energy: -38.840 Base-Backbone interact. energy: -0.396 local terms energy: -60.176019 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -11.718 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: 0.237 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: 250 Temperature: 0.900000 Total energy: -283.088007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.088007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.161188 (E_RNA) where: Base-Base interactions energy: -173.427 where: short stacking energy: -106.089 Base-Backbone interact. energy: -0.312 local terms energy: -109.422108 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -30.125 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: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -294.485291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.485291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.485291 (E_RNA) where: Base-Base interactions energy: -183.153 where: short stacking energy: -95.927 Base-Backbone interact. energy: -0.019 local terms energy: -111.313824 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -32.983 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: 3, replica: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -281.327233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.327233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.439899 (E_RNA) where: Base-Base interactions energy: -177.762 where: short stacking energy: -101.595 Base-Backbone interact. energy: -0.095 local terms energy: -103.583142 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -25.546 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: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -263.617972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.617972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.671414 (E_RNA) where: Base-Base interactions energy: -159.434 where: short stacking energy: -84.264 Base-Backbone interact. energy: 0.013 local terms energy: -104.250143 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -23.251 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: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -242.209932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.209932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.641358 (E_RNA) where: Base-Base interactions energy: -152.045 where: short stacking energy: -82.748 Base-Backbone interact. energy: 1.144 local terms energy: -91.740291 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -23.622 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: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -169.769248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.769248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.769248 (E_RNA) where: Base-Base interactions energy: -89.275 where: short stacking energy: -52.292 Base-Backbone interact. energy: 0.597 local terms energy: -81.092067 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -14.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -141.485310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.485310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.485310 (E_RNA) where: Base-Base interactions energy: -63.097 where: short stacking energy: -34.098 Base-Backbone interact. energy: -0.185 local terms energy: -78.203315 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -9.057 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: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -163.137564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.137564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.174228 (E_RNA) where: Base-Base interactions energy: -82.767 where: short stacking energy: -54.749 Base-Backbone interact. energy: -0.161 local terms energy: -80.246321 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -7.629 tors. eta vs tors. theta energy: -10.525 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: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -155.127244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.127244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.127244 (E_RNA) where: Base-Base interactions energy: -86.219 where: short stacking energy: -55.049 Base-Backbone interact. energy: -0.203 local terms energy: -68.705027 where: bonds (distance) C4'-P energy: -14.816 bonds (distance) P-C4' energy: -12.918 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -7.821 tors. eta vs tors. theta energy: -12.830 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: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -137.179493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.179493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.258837 (E_RNA) where: Base-Base interactions energy: -66.068 where: short stacking energy: -32.618 Base-Backbone interact. energy: -0.239 local terms energy: -70.952510 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -2.177 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: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -295.364905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.364905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.458524 (E_RNA) where: Base-Base interactions energy: -185.061 where: short stacking energy: -108.233 Base-Backbone interact. energy: -0.089 local terms energy: -110.308670 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -29.447 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: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -269.786978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.786978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.786978 (E_RNA) where: Base-Base interactions energy: -171.034 where: short stacking energy: -90.470 Base-Backbone interact. energy: -0.006 local terms energy: -98.746610 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -25.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -283.860870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.860870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.898291 (E_RNA) where: Base-Base interactions energy: -173.100 where: short stacking energy: -100.466 Base-Backbone interact. energy: -0.015 local terms energy: -110.783118 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -32.020 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: 251 Temperature: 1.050000 Total energy: -262.267838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.267838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.267838 (E_RNA) where: Base-Base interactions energy: -164.439 where: short stacking energy: -91.640 Base-Backbone interact. energy: -0.045 local terms energy: -97.784591 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -27.566 Dist. restrs. and SS energy: 0.000 (S_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: 251 Temperature: 1.100000 Total energy: -224.990145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.990145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.990145 (E_RNA) where: Base-Base interactions energy: -143.406 where: short stacking energy: -69.042 Base-Backbone interact. energy: -0.195 local terms energy: -81.389128 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -15.424 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: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -165.512871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.512871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.566242 (E_RNA) where: Base-Base interactions energy: -87.337 where: short stacking energy: -69.550 Base-Backbone interact. energy: -0.124 local terms energy: -78.105506 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -12.494 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: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -157.110520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.110520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.298273 (E_RNA) where: Base-Base interactions energy: -79.729 where: short stacking energy: -50.588 Base-Backbone interact. energy: -0.608 local terms energy: -76.961514 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -6.071 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: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -160.503366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.503366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.670182 (E_RNA) where: Base-Base interactions energy: -88.503 where: short stacking energy: -63.447 Base-Backbone interact. energy: -0.320 local terms energy: -71.847752 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -6.767 tors. eta vs tors. theta energy: -10.462 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: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -145.337297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.337297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.362238 (E_RNA) where: Base-Base interactions energy: -77.119 where: short stacking energy: -38.477 Base-Backbone interact. energy: 1.031 local terms energy: -69.273777 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -8.004 tors. eta vs tors. theta energy: -6.500 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: 251 Temperature: 1.350000 Total energy: -139.550870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.550870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.691102 (E_RNA) where: Base-Base interactions energy: -67.888 where: short stacking energy: -38.155 Base-Backbone interact. energy: -0.052 local terms energy: -71.750936 where: bonds (distance) C4'-P energy: -12.799 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -12.659 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -11.612 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: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -305.556186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.556186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.632525 (E_RNA) where: Base-Base interactions energy: -195.580 where: short stacking energy: -116.949 Base-Backbone interact. energy: -0.028 local terms energy: -110.023725 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -34.692 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: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -258.988242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.988242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.988242 (E_RNA) where: Base-Base interactions energy: -153.713 where: short stacking energy: -81.973 Base-Backbone interact. energy: -0.009 local terms energy: -105.266367 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -20.213 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: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -275.201739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.201739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.201739 (E_RNA) where: Base-Base interactions energy: -177.697 where: short stacking energy: -94.163 Base-Backbone interact. energy: -0.075 local terms energy: -97.429805 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -25.125 Dist. restrs. and SS energy: 0.000 (S_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: 252 Temperature: 1.050000 Total energy: -267.840074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.840074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.840074 (E_RNA) where: Base-Base interactions energy: -165.657 where: short stacking energy: -91.703 Base-Backbone interact. energy: -0.001 local terms energy: -102.182735 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -26.542 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: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -251.364511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.364511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.364511 (E_RNA) where: Base-Base interactions energy: -153.830 where: short stacking energy: -81.064 Base-Backbone interact. energy: 0.469 local terms energy: -98.003728 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -23.235 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: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -182.848427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.848427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.848427 (E_RNA) where: Base-Base interactions energy: -96.931 where: short stacking energy: -69.195 Base-Backbone interact. energy: -0.042 local terms energy: -85.875029 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -10.450 Dist. restrs. and SS energy: 0.000 (S_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: 252 Temperature: 1.200000 Total energy: -160.121635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.121635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.148873 (E_RNA) where: Base-Base interactions energy: -85.780 where: short stacking energy: -54.887 Base-Backbone interact. energy: -0.054 local terms energy: -74.314571 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -14.948 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -9.767 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: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -169.629120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.629120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.629120 (E_RNA) where: Base-Base interactions energy: -91.306 where: short stacking energy: -49.488 Base-Backbone interact. energy: -1.536 local terms energy: -76.786883 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -8.959 Dist. restrs. and SS energy: 0.000 (S_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: 252 Temperature: 1.300000 Total energy: -142.328027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.328027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.328027 (E_RNA) where: Base-Base interactions energy: -68.797 where: short stacking energy: -40.856 Base-Backbone interact. energy: 0.783 local terms energy: -74.314101 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -6.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -145.167364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.167364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.178874 (E_RNA) where: Base-Base interactions energy: -71.659 where: short stacking energy: -38.638 Base-Backbone interact. energy: -1.525 local terms energy: -71.995059 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -6.116 tors. eta vs tors. theta energy: -4.348 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: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -300.072344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.072344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.072344 (E_RNA) where: Base-Base interactions energy: -182.842 where: short stacking energy: -107.181 Base-Backbone interact. energy: -0.071 local terms energy: -117.158932 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -31.703 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: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -291.282020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.282020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.325195 (E_RNA) where: Base-Base interactions energy: -182.773 where: short stacking energy: -107.082 Base-Backbone interact. energy: -0.017 local terms energy: -108.535023 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -29.290 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: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -264.039633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.039633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.071376 (E_RNA) where: Base-Base interactions energy: -162.663 where: short stacking energy: -87.753 Base-Backbone interact. energy: -0.096 local terms energy: -101.311953 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -23.734 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: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -268.823739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.823739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.875898 (E_RNA) where: Base-Base interactions energy: -186.271 where: short stacking energy: -91.660 Base-Backbone interact. energy: -0.194 local terms energy: -82.410834 where: bonds (distance) C4'-P energy: -7.380 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -26.567 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: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -244.106613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.106613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.139835 (E_RNA) where: Base-Base interactions energy: -143.081 where: short stacking energy: -73.622 Base-Backbone interact. energy: -0.022 local terms energy: -101.036594 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -24.549 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: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -180.869985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.869985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.869985 (E_RNA) where: Base-Base interactions energy: -101.999 where: short stacking energy: -61.792 Base-Backbone interact. energy: -0.609 local terms energy: -78.261988 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -11.689 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: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -165.933270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.933270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.948323 (E_RNA) where: Base-Base interactions energy: -87.379 where: short stacking energy: -54.485 Base-Backbone interact. energy: -0.190 local terms energy: -78.378877 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -10.621 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: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -158.916790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.916790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.916790 (E_RNA) where: Base-Base interactions energy: -72.453 where: short stacking energy: -41.526 Base-Backbone interact. energy: -0.432 local terms energy: -86.031404 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -13.824 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: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -140.285761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.285761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.410767 (E_RNA) where: Base-Base interactions energy: -75.635 where: short stacking energy: -41.379 Base-Backbone interact. energy: -0.098 local terms energy: -64.678021 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -11.567 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -0.890 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: 253 Temperature: 1.350000 Total energy: -135.484157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.484157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.484157 (E_RNA) where: Base-Base interactions energy: -56.650 where: short stacking energy: -35.787 Base-Backbone interact. energy: -0.246 local terms energy: -78.588555 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -12.550 Dist. restrs. and SS energy: 0.000 (S_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: 254 Temperature: 0.900000 Total energy: -285.104924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.104924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.165709 (E_RNA) where: Base-Base interactions energy: -172.549 where: short stacking energy: -100.305 Base-Backbone interact. energy: -0.093 local terms energy: -112.523255 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -28.414 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: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -284.749148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.749148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.749148 (E_RNA) where: Base-Base interactions energy: -178.810 where: short stacking energy: -104.394 Base-Backbone interact. energy: -0.094 local terms energy: -105.845293 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -28.631 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: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -274.952225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.952225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.975527 (E_RNA) where: Base-Base interactions energy: -179.163 where: short stacking energy: -97.935 Base-Backbone interact. energy: 0.432 local terms energy: -96.244586 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -19.619 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -26.281 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: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -256.549272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.549272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.591882 (E_RNA) where: Base-Base interactions energy: -153.036 where: short stacking energy: -77.568 Base-Backbone interact. energy: 1.532 local terms energy: -105.087789 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -20.596 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: 254 Temperature: 1.100000 Total energy: -195.203113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.203113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.203113 (E_RNA) where: Base-Base interactions energy: -112.195 where: short stacking energy: -62.589 Base-Backbone interact. energy: -0.491 local terms energy: -82.517311 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -14.116 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -10.266 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: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -238.796860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.796860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.834895 (E_RNA) where: Base-Base interactions energy: -150.188 where: short stacking energy: -79.908 Base-Backbone interact. energy: -0.112 local terms energy: -88.534208 where: bonds (distance) C4'-P energy: -13.362 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -18.322 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: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -162.457998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.457998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.457998 (E_RNA) where: Base-Base interactions energy: -84.987 where: short stacking energy: -42.730 Base-Backbone interact. energy: -0.174 local terms energy: -77.297260 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -5.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -146.048790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.048790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.048790 (E_RNA) where: Base-Base interactions energy: -76.661 where: short stacking energy: -44.106 Base-Backbone interact. energy: -0.474 local terms energy: -68.913244 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -7.723 tors. eta vs tors. theta energy: -0.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -155.162999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.162999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.162999 (E_RNA) where: Base-Base interactions energy: -89.352 where: short stacking energy: -58.145 Base-Backbone interact. energy: -0.296 local terms energy: -65.514757 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -14.743 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -9.729 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: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -138.904272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.904272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.904272 (E_RNA) where: Base-Base interactions energy: -72.749 where: short stacking energy: -39.666 Base-Backbone interact. energy: -0.448 local terms energy: -65.706807 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -1.566 Dist. restrs. and SS energy: 0.000 (S_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: 255 Temperature: 0.900000 Total energy: -290.822774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.822774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.878559 (E_RNA) where: Base-Base interactions energy: -181.993 where: short stacking energy: -99.852 Base-Backbone interact. energy: -0.576 local terms energy: -108.309733 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -28.858 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: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -284.710850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.710850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.728464 (E_RNA) where: Base-Base interactions energy: -179.945 where: short stacking energy: -103.013 Base-Backbone interact. energy: -0.002 local terms energy: -104.781549 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -27.534 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: 255 Temperature: 1.000000 Total energy: -261.255769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.255769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.315846 (E_RNA) where: Base-Base interactions energy: -162.307 where: short stacking energy: -85.212 Base-Backbone interact. energy: -0.024 local terms energy: -98.984791 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -23.087 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: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -258.450192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.450192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.450192 (E_RNA) where: Base-Base interactions energy: -165.813 where: short stacking energy: -96.931 Base-Backbone interact. energy: -0.001 local terms energy: -92.635803 where: bonds (distance) C4'-P energy: -10.833 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -8.531 tors. eta vs tors. theta energy: -31.026 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: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -207.709747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.709747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.771117 (E_RNA) where: Base-Base interactions energy: -118.432 where: short stacking energy: -65.508 Base-Backbone interact. energy: -0.008 local terms energy: -89.331957 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -17.641 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: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -239.791601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.791601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.855295 (E_RNA) where: Base-Base interactions energy: -152.070 where: short stacking energy: -79.360 Base-Backbone interact. energy: -0.422 local terms energy: -87.362453 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -7.587 tors. eta vs tors. theta energy: -23.808 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: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -154.943439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.943439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.943439 (E_RNA) where: Base-Base interactions energy: -86.929 where: short stacking energy: -51.596 Base-Backbone interact. energy: 2.424 local terms energy: -70.438842 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -15.136 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -11.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -154.101804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.101804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.101804 (E_RNA) where: Base-Base interactions energy: -80.846 where: short stacking energy: -47.710 Base-Backbone interact. energy: 0.419 local terms energy: -73.674066 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: -6.301 Dist. restrs. and SS energy: 0.000 (S_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: 255 Temperature: 1.300000 Total energy: -135.126664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.126664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.126664 (E_RNA) where: Base-Base interactions energy: -70.677 where: short stacking energy: -44.627 Base-Backbone interact. energy: -0.542 local terms energy: -63.907754 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -12.487 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -3.407 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: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -164.376000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.376000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.513966 (E_RNA) where: Base-Base interactions energy: -93.942 where: short stacking energy: -58.001 Base-Backbone interact. energy: 1.293 local terms energy: -71.864470 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -10.566 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -9.716 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: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -279.351040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.351040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.768969 (E_RNA) where: Base-Base interactions energy: -180.479 where: short stacking energy: -96.728 Base-Backbone interact. energy: -0.062 local terms energy: -99.227663 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -29.290 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: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -281.249521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.249521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.296644 (E_RNA) where: Base-Base interactions energy: -175.478 where: short stacking energy: -96.876 Base-Backbone interact. energy: 0.690 local terms energy: -106.508634 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -27.140 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: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -267.320881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.320881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.379151 (E_RNA) where: Base-Base interactions energy: -171.411 where: short stacking energy: -94.636 Base-Backbone interact. energy: -0.041 local terms energy: -95.927814 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -26.866 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: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -271.199346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.199346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.199346 (E_RNA) where: Base-Base interactions energy: -161.661 where: short stacking energy: -87.635 Base-Backbone interact. energy: -0.009 local terms energy: -109.528968 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -29.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -256.180810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.180810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.321513 (E_RNA) where: Base-Base interactions energy: -158.041 where: short stacking energy: -89.597 Base-Backbone interact. energy: -0.006 local terms energy: -98.274705 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -23.883 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: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -186.909842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.909842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.185907 (E_RNA) where: Base-Base interactions energy: -106.473 where: short stacking energy: -61.186 Base-Backbone interact. energy: -0.197 local terms energy: -80.515345 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -10.656 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: 7, replica: 4 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -163.339423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.339423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.379300 (E_RNA) where: Base-Base interactions energy: -88.189 where: short stacking energy: -56.694 Base-Backbone interact. energy: -0.428 local terms energy: -74.761671 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -11.812 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -10.126 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: 256 Temperature: 1.250000 Total energy: -154.679093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.679093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.679093 (E_RNA) where: Base-Base interactions energy: -84.643 where: short stacking energy: -38.773 Base-Backbone interact. energy: -0.052 local terms energy: -69.984549 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -13.916 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -3.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -154.848411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.848411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.848411 (E_RNA) where: Base-Base interactions energy: -84.387 where: short stacking energy: -48.399 Base-Backbone interact. energy: -0.177 local terms energy: -70.284670 where: bonds (distance) C4'-P energy: -12.049 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -6.589 Dist. restrs. and SS energy: 0.000 (S_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: 256 Temperature: 1.350000 Total energy: -141.499724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.499724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.499724 (E_RNA) where: Base-Base interactions energy: -76.073 where: short stacking energy: -47.394 Base-Backbone interact. energy: 0.403 local terms energy: -65.829171 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -12.640 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -7.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -300.616611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.616611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.727838 (E_RNA) where: Base-Base interactions energy: -194.764 where: short stacking energy: -100.452 Base-Backbone interact. energy: -0.055 local terms energy: -105.909333 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -29.140 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: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -292.728066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.728066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.730890 (E_RNA) where: Base-Base interactions energy: -180.994 where: short stacking energy: -98.072 Base-Backbone interact. energy: -0.167 local terms energy: -111.570152 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -30.618 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: 257 Temperature: 1.000000 Total energy: -272.703612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.703612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.703612 (E_RNA) where: Base-Base interactions energy: -174.647 where: short stacking energy: -97.586 Base-Backbone interact. energy: -0.033 local terms energy: -98.023758 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -26.050 Dist. restrs. and SS energy: 0.000 (S_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: 257 Temperature: 1.050000 Total energy: -255.174832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.174832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.221062 (E_RNA) where: Base-Base interactions energy: -164.842 where: short stacking energy: -86.603 Base-Backbone interact. energy: -0.008 local terms energy: -90.370987 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -22.320 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: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -259.500897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.500897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.500897 (E_RNA) where: Base-Base interactions energy: -159.420 where: short stacking energy: -81.439 Base-Backbone interact. energy: -0.291 local terms energy: -99.790347 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -20.299 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: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -194.893887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.893887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.105158 (E_RNA) where: Base-Base interactions energy: -119.992 where: short stacking energy: -66.501 Base-Backbone interact. energy: -0.013 local terms energy: -75.100469 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -10.720 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -14.778 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: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -167.022542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.022542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.254781 (E_RNA) where: Base-Base interactions energy: -90.568 where: short stacking energy: -37.733 Base-Backbone interact. energy: 0.197 local terms energy: -76.884331 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -4.014 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: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -156.774226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.774226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.880357 (E_RNA) where: Base-Base interactions energy: -81.046 where: short stacking energy: -51.378 Base-Backbone interact. energy: -0.606 local terms energy: -75.227981 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -15.275 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -12.058 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: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -141.221365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.221365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.221365 (E_RNA) where: Base-Base interactions energy: -69.515 where: short stacking energy: -39.719 Base-Backbone interact. energy: -0.659 local terms energy: -71.047054 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -4.017 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: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -127.754623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.754623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.776004 (E_RNA) where: Base-Base interactions energy: -71.976 where: short stacking energy: -45.067 Base-Backbone interact. energy: -0.119 local terms energy: -55.680620 where: bonds (distance) C4'-P energy: -12.217 bonds (distance) P-C4' energy: -10.582 flat angles C4'-P-C4' energy: -18.380 flat angles P-C4'-P energy: -8.174 tors. eta vs tors. theta energy: -6.327 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: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -298.366084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.366084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.366084 (E_RNA) where: Base-Base interactions energy: -186.867 where: short stacking energy: -103.417 Base-Backbone interact. energy: -0.129 local terms energy: -111.369454 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -31.663 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: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -287.168052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.168052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.168052 (E_RNA) where: Base-Base interactions energy: -177.737 where: short stacking energy: -101.114 Base-Backbone interact. energy: -0.444 local terms energy: -108.986808 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -29.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -284.168934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.168934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.217193 (E_RNA) where: Base-Base interactions energy: -177.095 where: short stacking energy: -98.513 Base-Backbone interact. energy: -0.394 local terms energy: -106.728091 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -30.736 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: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -258.523148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.523148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.602587 (E_RNA) where: Base-Base interactions energy: -160.093 where: short stacking energy: -88.479 Base-Backbone interact. energy: -0.088 local terms energy: -98.421896 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -22.065 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: 258 Temperature: 1.100000 Total energy: -205.117989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.117989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.117989 (E_RNA) where: Base-Base interactions energy: -114.591 where: short stacking energy: -62.219 Base-Backbone interact. energy: -0.375 local terms energy: -90.151890 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -17.463 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: 6, replica: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -254.896906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.896906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.896906 (E_RNA) where: Base-Base interactions energy: -165.941 where: short stacking energy: -79.697 Base-Backbone interact. energy: 0.360 local terms energy: -89.315911 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -21.944 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: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -170.456510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.456510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.495815 (E_RNA) where: Base-Base interactions energy: -92.876 where: short stacking energy: -55.549 Base-Backbone interact. energy: -0.424 local terms energy: -77.195706 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -6.400 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: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -143.035054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.035054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.151181 (E_RNA) where: Base-Base interactions energy: -77.336 where: short stacking energy: -39.369 Base-Backbone interact. energy: 0.040 local terms energy: -65.854941 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: 1.992 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: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -147.050879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.050879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.050879 (E_RNA) where: Base-Base interactions energy: -86.403 where: short stacking energy: -38.923 Base-Backbone interact. energy: -0.640 local terms energy: -60.007700 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -15.204 flat angles P-C4'-P energy: -7.941 tors. eta vs tors. theta energy: 1.086 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: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -138.990669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.990669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.063370 (E_RNA) where: Base-Base interactions energy: -66.553 where: short stacking energy: -40.710 Base-Backbone interact. energy: -0.239 local terms energy: -72.271492 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -9.341 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -11.890 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: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -294.721452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.721452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.721452 (E_RNA) where: Base-Base interactions energy: -178.918 where: short stacking energy: -101.499 Base-Backbone interact. energy: -0.006 local terms energy: -115.797564 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -31.545 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: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -283.563792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.563792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.592702 (E_RNA) where: Base-Base interactions energy: -182.603 where: short stacking energy: -104.218 Base-Backbone interact. energy: 1.103 local terms energy: -102.092749 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -27.541 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: 259 Temperature: 1.000000 Total energy: -271.773294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.773294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.780727 (E_RNA) where: Base-Base interactions energy: -168.691 where: short stacking energy: -89.474 Base-Backbone interact. energy: -0.390 local terms energy: -102.699709 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -25.314 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: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -262.225843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.225843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.225843 (E_RNA) where: Base-Base interactions energy: -169.573 where: short stacking energy: -78.464 Base-Backbone interact. energy: -0.159 local terms energy: -92.493857 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -18.784 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: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -195.596752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.596752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.596752 (E_RNA) where: Base-Base interactions energy: -108.795 where: short stacking energy: -70.125 Base-Backbone interact. energy: -0.032 local terms energy: -86.770238 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -18.782 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: 6, replica: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -238.233548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.233548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.297595 (E_RNA) where: Base-Base interactions energy: -145.904 where: short stacking energy: -69.479 Base-Backbone interact. energy: -0.094 local terms energy: -92.300071 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -21.789 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: 259 Temperature: 1.200000 Total energy: -162.496951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.496951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.519046 (E_RNA) where: Base-Base interactions energy: -80.031 where: short stacking energy: -49.345 Base-Backbone interact. energy: 0.209 local terms energy: -82.697011 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -6.791 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: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -148.696237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.696237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.774760 (E_RNA) where: Base-Base interactions energy: -76.425 where: short stacking energy: -41.718 Base-Backbone interact. energy: -0.253 local terms energy: -72.096877 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -3.701 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: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -142.292762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.292762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.424496 (E_RNA) where: Base-Base interactions energy: -78.933 where: short stacking energy: -48.213 Base-Backbone interact. energy: -1.315 local terms energy: -62.177088 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -12.692 flat angles C4'-P-C4' energy: -10.408 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -5.417 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: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -139.538900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.538900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.541468 (E_RNA) where: Base-Base interactions energy: -78.128 where: short stacking energy: -30.642 Base-Backbone interact. energy: 0.568 local terms energy: -61.981848 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: -2.051 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: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -307.343207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.343207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.343207 (E_RNA) where: Base-Base interactions energy: -193.330 where: short stacking energy: -115.448 Base-Backbone interact. energy: -0.002 local terms energy: -114.010889 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -31.805 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: 2, replica: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -276.988669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.988669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.988669 (E_RNA) where: Base-Base interactions energy: -173.370 where: short stacking energy: -91.325 Base-Backbone interact. energy: -0.057 local terms energy: -103.561240 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -24.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -276.690795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.690795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.720417 (E_RNA) where: Base-Base interactions energy: -175.411 where: short stacking energy: -95.254 Base-Backbone interact. energy: -0.173 local terms energy: -101.136027 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -27.018 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: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -259.202828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.202828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.233819 (E_RNA) where: Base-Base interactions energy: -167.782 where: short stacking energy: -91.673 Base-Backbone interact. energy: -0.009 local terms energy: -91.442870 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -25.441 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: 260 Temperature: 1.100000 Total energy: -249.427477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.427477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.443853 (E_RNA) where: Base-Base interactions energy: -158.709 where: short stacking energy: -85.527 Base-Backbone interact. energy: -0.012 local terms energy: -90.722080 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -18.482 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -24.812 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: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -179.745123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.745123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.745123 (E_RNA) where: Base-Base interactions energy: -105.407 where: short stacking energy: -65.502 Base-Backbone interact. energy: -0.156 local terms energy: -74.181642 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -10.176 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: 7, replica: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -167.465549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.465549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.517030 (E_RNA) where: Base-Base interactions energy: -90.119 where: short stacking energy: -46.255 Base-Backbone interact. energy: -0.202 local terms energy: -77.196077 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -7.279 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: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -158.266462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.266462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.269577 (E_RNA) where: Base-Base interactions energy: -93.561 where: short stacking energy: -42.626 Base-Backbone interact. energy: 0.864 local terms energy: -65.572660 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -4.187 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: 260 Temperature: 1.300000 Total energy: -123.544820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.544820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.836169 (E_RNA) where: Base-Base interactions energy: -60.063 where: short stacking energy: -41.589 Base-Backbone interact. energy: -0.338 local terms energy: -67.435827 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -14.096 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -5.490 Dist. restrs. and SS energy: 4.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -136.363365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.363365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.454514 (E_RNA) where: Base-Base interactions energy: -72.442 where: short stacking energy: -36.550 Base-Backbone interact. energy: -0.390 local terms energy: -63.622088 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -6.604 tors. eta vs tors. theta energy: -2.181 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: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -299.689370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.689370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.689370 (E_RNA) where: Base-Base interactions energy: -189.574 where: short stacking energy: -104.240 Base-Backbone interact. energy: 1.400 local terms energy: -111.515608 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -33.043 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: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -293.304165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.304165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.304165 (E_RNA) where: Base-Base interactions energy: -185.422 where: short stacking energy: -95.113 Base-Backbone interact. energy: -0.191 local terms energy: -107.691411 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -28.689 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: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -275.856397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.856397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.856397 (E_RNA) where: Base-Base interactions energy: -166.495 where: short stacking energy: -98.127 Base-Backbone interact. energy: -0.003 local terms energy: -109.357955 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -29.383 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: 4, replica: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -265.149969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.149969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.149969 (E_RNA) where: Base-Base interactions energy: -168.312 where: short stacking energy: -87.056 Base-Backbone interact. energy: 0.283 local terms energy: -97.121705 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -13.695 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -24.576 Dist. restrs. and SS energy: 0.000 (S_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: 261 Temperature: 1.100000 Total energy: -246.990240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.990240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.990240 (E_RNA) where: Base-Base interactions energy: -138.450 where: short stacking energy: -71.856 Base-Backbone interact. energy: -0.238 local terms energy: -108.301971 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -20.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -176.581424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.581424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.882331 (E_RNA) where: Base-Base interactions energy: -91.289 where: short stacking energy: -62.786 Base-Backbone interact. energy: -0.072 local terms energy: -85.520464 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -13.966 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -14.621 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: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -166.702209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.702209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.739871 (E_RNA) where: Base-Base interactions energy: -94.252 where: short stacking energy: -55.650 Base-Backbone interact. energy: -0.245 local terms energy: -72.242729 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -10.989 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -7.203 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: 261 Temperature: 1.250000 Total energy: -163.390525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.390525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.559608 (E_RNA) where: Base-Base interactions energy: -86.471 where: short stacking energy: -44.354 Base-Backbone interact. energy: -0.175 local terms energy: -76.913019 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -14.676 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -8.748 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: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -125.627588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.627588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.401084 (E_RNA) where: Base-Base interactions energy: -58.651 where: short stacking energy: -25.658 Base-Backbone interact. energy: 0.290 local terms energy: -68.039284 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: 2.370 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -119.640450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.640450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.117196 (E_RNA) where: Base-Base interactions energy: -57.967 where: short stacking energy: -39.580 Base-Backbone interact. energy: -0.182 local terms energy: -61.968958 where: bonds (distance) C4'-P energy: -12.510 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -12.336 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -6.177 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: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -309.577168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.577168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.633729 (E_RNA) where: Base-Base interactions energy: -196.177 where: short stacking energy: -104.452 Base-Backbone interact. energy: -0.005 local terms energy: -113.451532 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -31.461 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: 262 Temperature: 0.950000 Total energy: -276.088725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.088725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.109678 (E_RNA) where: Base-Base interactions energy: -174.409 where: short stacking energy: -92.946 Base-Backbone interact. energy: 0.973 local terms energy: -102.673692 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -27.504 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: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -280.476596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.476596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.411988 (E_RNA) where: Base-Base interactions energy: -170.685 where: short stacking energy: -95.106 Base-Backbone interact. energy: -0.024 local terms energy: -110.702983 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -27.047 Dist. restrs. and SS energy: 0.935 (S_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: 262 Temperature: 1.050000 Total energy: -266.155749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.155749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.155749 (E_RNA) where: Base-Base interactions energy: -169.441 where: short stacking energy: -94.961 Base-Backbone interact. energy: -0.700 local terms energy: -96.014988 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -25.682 Dist. restrs. and SS energy: 0.000 (S_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: 262 Temperature: 1.100000 Total energy: -257.447501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.447501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.455583 (E_RNA) where: Base-Base interactions energy: -158.279 where: short stacking energy: -86.195 Base-Backbone interact. energy: -0.278 local terms energy: -98.898019 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -23.712 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: 8 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -184.142448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.142448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.142448 (E_RNA) where: Base-Base interactions energy: -95.069 where: short stacking energy: -47.972 Base-Backbone interact. energy: -0.317 local terms energy: -88.756625 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -22.505 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -12.096 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: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -145.170255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.170255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.170255 (E_RNA) where: Base-Base interactions energy: -78.644 where: short stacking energy: -44.534 Base-Backbone interact. energy: -0.600 local terms energy: -65.926462 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -17.825 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: -0.148 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: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -166.123213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.123213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.123213 (E_RNA) where: Base-Base interactions energy: -80.793 where: short stacking energy: -49.185 Base-Backbone interact. energy: -0.460 local terms energy: -84.870398 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -14.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -148.015918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.015918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.157188 (E_RNA) where: Base-Base interactions energy: -87.813 where: short stacking energy: -48.769 Base-Backbone interact. energy: 0.718 local terms energy: -61.062210 where: bonds (distance) C4'-P energy: -5.347 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -8.817 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: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -135.041101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.041101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.041101 (E_RNA) where: Base-Base interactions energy: -73.505 where: short stacking energy: -38.794 Base-Backbone interact. energy: 0.604 local terms energy: -62.140162 where: bonds (distance) C4'-P energy: -11.384 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -12.763 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -2.180 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: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -303.380669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.380669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.395628 (E_RNA) where: Base-Base interactions energy: -200.848 where: short stacking energy: -107.234 Base-Backbone interact. energy: -0.007 local terms energy: -102.540976 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -28.781 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: 263 Temperature: 0.950000 Total energy: -285.743355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.743355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.807110 (E_RNA) where: Base-Base interactions energy: -178.373 where: short stacking energy: -93.764 Base-Backbone interact. energy: -0.307 local terms energy: -107.127006 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -29.715 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: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -281.538799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.538799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.538799 (E_RNA) where: Base-Base interactions energy: -176.544 where: short stacking energy: -101.602 Base-Backbone interact. energy: -0.007 local terms energy: -104.987170 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -27.130 Dist. restrs. and SS energy: 0.000 (S_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: 263 Temperature: 1.050000 Total energy: -262.293609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.293609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.311999 (E_RNA) where: Base-Base interactions energy: -169.520 where: short stacking energy: -83.874 Base-Backbone interact. energy: -0.143 local terms energy: -92.648903 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -25.818 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: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -258.972768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.972768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.017191 (E_RNA) where: Base-Base interactions energy: -161.946 where: short stacking energy: -84.557 Base-Backbone interact. energy: -0.037 local terms energy: -97.033916 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -24.716 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: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -173.224425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.224425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.224425 (E_RNA) where: Base-Base interactions energy: -98.854 where: short stacking energy: -60.627 Base-Backbone interact. energy: -0.329 local terms energy: -74.041326 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -14.470 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -10.327 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: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -152.539606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.539606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.539606 (E_RNA) where: Base-Base interactions energy: -79.350 where: short stacking energy: -46.879 Base-Backbone interact. energy: 0.322 local terms energy: -73.512090 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -8.787 tors. eta vs tors. theta energy: -8.875 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: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -149.850847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.850847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.850847 (E_RNA) where: Base-Base interactions energy: -69.778 where: short stacking energy: -45.744 Base-Backbone interact. energy: 0.275 local terms energy: -80.347877 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -8.077 tors. eta vs tors. theta energy: -9.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -129.168211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.168211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.168211 (E_RNA) where: Base-Base interactions energy: -75.053 where: short stacking energy: -35.970 Base-Backbone interact. energy: 0.378 local terms energy: -54.493215 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -13.650 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: 6.639 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: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -139.854645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.854645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.153650 (E_RNA) where: Base-Base interactions energy: -77.147 where: short stacking energy: -35.574 Base-Backbone interact. energy: 1.155 local terms energy: -64.161579 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: 0.549 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: 1, replica: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -301.035668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.035668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.035668 (E_RNA) where: Base-Base interactions energy: -188.763 where: short stacking energy: -99.853 Base-Backbone interact. energy: 0.228 local terms energy: -112.499969 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -31.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -288.386985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.386985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.468781 (E_RNA) where: Base-Base interactions energy: -182.503 where: short stacking energy: -104.258 Base-Backbone interact. energy: -0.000 local terms energy: -105.965229 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -30.604 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: 264 Temperature: 1.000000 Total energy: -278.309389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.309389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.309389 (E_RNA) where: Base-Base interactions energy: -170.930 where: short stacking energy: -93.635 Base-Backbone interact. energy: -0.089 local terms energy: -107.289590 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -27.889 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: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -269.153315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.153315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.208529 (E_RNA) where: Base-Base interactions energy: -165.810 where: short stacking energy: -89.661 Base-Backbone interact. energy: -0.312 local terms energy: -103.087330 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -27.541 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: 264 Temperature: 1.100000 Total energy: -255.606610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.606610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.606610 (E_RNA) where: Base-Base interactions energy: -157.867 where: short stacking energy: -86.699 Base-Backbone interact. energy: -0.078 local terms energy: -97.661105 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -25.687 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: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -177.477967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.477967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.722935 (E_RNA) where: Base-Base interactions energy: -96.240 where: short stacking energy: -57.636 Base-Backbone interact. energy: -0.089 local terms energy: -81.393922 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -12.741 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -13.503 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: 7, replica: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -149.525960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.525960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.525960 (E_RNA) where: Base-Base interactions energy: -74.758 where: short stacking energy: -46.822 Base-Backbone interact. energy: -0.584 local terms energy: -74.183940 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -8.077 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: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -161.479449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.479449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.479449 (E_RNA) where: Base-Base interactions energy: -82.718 where: short stacking energy: -44.938 Base-Backbone interact. energy: -0.014 local terms energy: -78.746982 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -7.686 tors. eta vs tors. theta energy: -9.214 Dist. restrs. and SS energy: 0.000 (S_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: 264 Temperature: 1.300000 Total energy: -147.713440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.713440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.713440 (E_RNA) where: Base-Base interactions energy: -80.157 where: short stacking energy: -42.789 Base-Backbone interact. energy: 1.923 local terms energy: -69.479034 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -0.066 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: 10, replica: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -138.576570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.576570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.587364 (E_RNA) where: Base-Base interactions energy: -71.739 where: short stacking energy: -45.938 Base-Backbone interact. energy: -0.422 local terms energy: -66.426353 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -13.046 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -4.274 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: 265 Temperature: 0.900000 Total energy: -300.064848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.064848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.084969 (E_RNA) where: Base-Base interactions energy: -190.640 where: short stacking energy: -100.322 Base-Backbone interact. energy: -0.103 local terms energy: -109.342337 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -30.773 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: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -273.457177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.457177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.495474 (E_RNA) where: Base-Base interactions energy: -172.311 where: short stacking energy: -93.162 Base-Backbone interact. energy: -0.074 local terms energy: -101.110979 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -26.406 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: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -264.901192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.901192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.901192 (E_RNA) where: Base-Base interactions energy: -156.958 where: short stacking energy: -88.952 Base-Backbone interact. energy: -0.168 local terms energy: -107.775211 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -25.474 Dist. restrs. and SS energy: 0.000 (S_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: 265 Temperature: 1.050000 Total energy: -269.644047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.644047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.747930 (E_RNA) where: Base-Base interactions energy: -172.784 where: short stacking energy: -94.601 Base-Backbone interact. energy: -0.046 local terms energy: -96.917823 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -25.064 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: 5, replica: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -251.222572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.222572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.222572 (E_RNA) where: Base-Base interactions energy: -158.935 where: short stacking energy: -82.601 Base-Backbone interact. energy: -0.167 local terms energy: -92.121166 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -18.949 Dist. restrs. and SS energy: 0.000 (S_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: 265 Temperature: 1.150000 Total energy: -178.732279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.732279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.935960 (E_RNA) where: Base-Base interactions energy: -95.009 where: short stacking energy: -57.365 Base-Backbone interact. energy: -0.314 local terms energy: -83.612869 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -11.396 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: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -143.534202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.534202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.551133 (E_RNA) where: Base-Base interactions energy: -76.008 where: short stacking energy: -44.479 Base-Backbone interact. energy: -0.355 local terms energy: -67.188205 where: bonds (distance) C4'-P energy: -10.456 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -6.433 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: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -167.837177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.837177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.837177 (E_RNA) where: Base-Base interactions energy: -89.821 where: short stacking energy: -47.304 Base-Backbone interact. energy: 0.055 local terms energy: -78.071490 where: bonds (distance) C4'-P energy: -12.072 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -13.308 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: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -142.890357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.890357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.919902 (E_RNA) where: Base-Base interactions energy: -70.151 where: short stacking energy: -39.805 Base-Backbone interact. energy: -0.365 local terms energy: -72.403888 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -7.550 tors. eta vs tors. theta energy: -9.283 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: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -138.135698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.135698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.260183 (E_RNA) where: Base-Base interactions energy: -68.972 where: short stacking energy: -43.074 Base-Backbone interact. energy: -0.134 local terms energy: -69.154216 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -5.954 tors. eta vs tors. theta energy: -2.943 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: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -295.105247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.105247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.105247 (E_RNA) where: Base-Base interactions energy: -185.651 where: short stacking energy: -102.754 Base-Backbone interact. energy: 0.369 local terms energy: -109.823304 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -28.474 Dist. restrs. and SS energy: 0.000 (S_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: 266 Temperature: 0.950000 Total energy: -279.681013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.681013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.715021 (E_RNA) where: Base-Base interactions energy: -185.106 where: short stacking energy: -96.978 Base-Backbone interact. energy: -0.221 local terms energy: -94.388574 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -26.920 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: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -267.205386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.205386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.236255 (E_RNA) where: Base-Base interactions energy: -169.575 where: short stacking energy: -85.094 Base-Backbone interact. energy: -0.075 local terms energy: -97.586597 where: bonds (distance) C4'-P energy: -11.444 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -28.489 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: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -261.781968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.781968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.871593 (E_RNA) where: Base-Base interactions energy: -163.634 where: short stacking energy: -91.206 Base-Backbone interact. energy: -0.104 local terms energy: -98.133238 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -27.463 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: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -259.826175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.826175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.952248 (E_RNA) where: Base-Base interactions energy: -162.435 where: short stacking energy: -84.809 Base-Backbone interact. energy: -0.019 local terms energy: -97.498150 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -20.283 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: 266 Temperature: 1.150000 Total energy: -181.402330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.402330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.402330 (E_RNA) where: Base-Base interactions energy: -104.185 where: short stacking energy: -60.528 Base-Backbone interact. energy: 1.294 local terms energy: -78.511826 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -5.551 tors. eta vs tors. theta energy: -13.029 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: 4 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -149.120722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.120722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.129482 (E_RNA) where: Base-Base interactions energy: -86.380 where: short stacking energy: -51.590 Base-Backbone interact. energy: -0.122 local terms energy: -62.627924 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -10.709 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -8.033 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: 266 Temperature: 1.250000 Total energy: -163.429661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.429661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.429661 (E_RNA) where: Base-Base interactions energy: -87.731 where: short stacking energy: -48.521 Base-Backbone interact. energy: -0.175 local terms energy: -75.523417 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -11.612 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -10.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -140.322402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.322402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.322402 (E_RNA) where: Base-Base interactions energy: -70.361 where: short stacking energy: -31.798 Base-Backbone interact. energy: -0.308 local terms energy: -69.654126 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -7.729 tors. eta vs tors. theta energy: -4.455 Dist. restrs. and SS energy: 0.000 (S_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: 266 Temperature: 1.350000 Total energy: -149.830547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.830547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.897404 (E_RNA) where: Base-Base interactions energy: -76.144 where: short stacking energy: -36.179 Base-Backbone interact. energy: -0.670 local terms energy: -73.083013 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -13.565 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -8.360 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: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -293.465414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.465414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.946849 (E_RNA) where: Base-Base interactions energy: -183.528 where: short stacking energy: -96.200 Base-Backbone interact. energy: -0.400 local terms energy: -110.018519 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -31.166 Dist. restrs. and SS energy: 0.481 (S_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: 267 Temperature: 0.950000 Total energy: -283.072504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.072504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.083900 (E_RNA) where: Base-Base interactions energy: -179.823 where: short stacking energy: -96.170 Base-Backbone interact. energy: -0.015 local terms energy: -103.245426 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -27.925 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: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -264.673667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.673667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.707105 (E_RNA) where: Base-Base interactions energy: -159.745 where: short stacking energy: -87.429 Base-Backbone interact. energy: 0.273 local terms energy: -105.235731 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -24.645 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: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -256.116217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.116217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.116217 (E_RNA) where: Base-Base interactions energy: -157.879 where: short stacking energy: -85.209 Base-Backbone interact. energy: 1.155 local terms energy: -99.392312 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -26.547 Dist. restrs. and SS energy: 0.000 (S_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: 267 Temperature: 1.100000 Total energy: -263.694386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.694386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.710930 (E_RNA) where: Base-Base interactions energy: -157.829 where: short stacking energy: -83.103 Base-Backbone interact. energy: -0.068 local terms energy: -105.814056 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -29.117 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: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -176.085370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.085370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.161477 (E_RNA) where: Base-Base interactions energy: -99.093 where: short stacking energy: -48.311 Base-Backbone interact. energy: 0.075 local terms energy: -77.142908 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -10.562 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: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -159.011030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.011030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.011030 (E_RNA) where: Base-Base interactions energy: -92.630 where: short stacking energy: -51.733 Base-Backbone interact. energy: -0.549 local terms energy: -65.832334 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -11.288 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -7.044 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: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -161.145793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.145793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.296561 (E_RNA) where: Base-Base interactions energy: -80.818 where: short stacking energy: -36.362 Base-Backbone interact. energy: -0.162 local terms energy: -80.316496 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -7.129 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: 9, replica: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -148.636209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.636209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.647410 (E_RNA) where: Base-Base interactions energy: -78.751 where: short stacking energy: -52.971 Base-Backbone interact. energy: -0.193 local terms energy: -69.704023 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -10.084 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: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -148.445983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.445983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.500481 (E_RNA) where: Base-Base interactions energy: -82.178 where: short stacking energy: -47.285 Base-Backbone interact. energy: -0.419 local terms energy: -65.903170 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -13.027 flat angles P-C4'-P energy: -0.587 tors. eta vs tors. theta energy: -9.534 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: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -284.944247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.944247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.944247 (E_RNA) where: Base-Base interactions energy: -177.681 where: short stacking energy: -101.069 Base-Backbone interact. energy: -0.062 local terms energy: -107.201146 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -27.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -283.921233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.921233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.921233 (E_RNA) where: Base-Base interactions energy: -177.796 where: short stacking energy: -102.075 Base-Backbone interact. energy: -0.098 local terms energy: -106.027259 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -27.039 Dist. restrs. and SS energy: 0.000 (S_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: 268 Temperature: 1.000000 Total energy: -273.278231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.278231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.278231 (E_RNA) where: Base-Base interactions energy: -164.434 where: short stacking energy: -89.776 Base-Backbone interact. energy: -0.015 local terms energy: -108.829226 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -33.323 Dist. restrs. and SS energy: 0.000 (S_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: 268 Temperature: 1.050000 Total energy: -250.211252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.211252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.211252 (E_RNA) where: Base-Base interactions energy: -150.959 where: short stacking energy: -80.555 Base-Backbone interact. energy: -0.009 local terms energy: -99.243027 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -27.814 Dist. restrs. and SS energy: 0.000 (S_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: 268 Temperature: 1.100000 Total energy: -251.535049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.535049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.554147 (E_RNA) where: Base-Base interactions energy: -155.552 where: short stacking energy: -78.022 Base-Backbone interact. energy: -0.024 local terms energy: -95.978319 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -20.277 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: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -179.315740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.315740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.491567 (E_RNA) where: Base-Base interactions energy: -99.020 where: short stacking energy: -56.457 Base-Backbone interact. energy: -0.175 local terms energy: -80.296633 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -12.061 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: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -167.063818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.063818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.063818 (E_RNA) where: Base-Base interactions energy: -89.901 where: short stacking energy: -54.911 Base-Backbone interact. energy: 0.824 local terms energy: -77.986226 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -15.552 flat angles P-C4'-P energy: -7.794 tors. eta vs tors. theta energy: -15.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -153.349591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.349591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.537716 (E_RNA) where: Base-Base interactions energy: -76.172 where: short stacking energy: -45.472 Base-Backbone interact. energy: -0.199 local terms energy: -77.166677 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -10.619 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: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -151.519751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.519751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.525454 (E_RNA) where: Base-Base interactions energy: -77.681 where: short stacking energy: -44.389 Base-Backbone interact. energy: -0.138 local terms energy: -73.706274 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -5.594 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: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -148.486665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.486665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.498018 (E_RNA) where: Base-Base interactions energy: -74.793 where: short stacking energy: -36.573 Base-Backbone interact. energy: -0.021 local terms energy: -73.684127 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -5.496 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: 269 Temperature: 0.900000 Total energy: -294.461115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.461115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.500124 (E_RNA) where: Base-Base interactions energy: -185.634 where: short stacking energy: -101.865 Base-Backbone interact. energy: -0.042 local terms energy: -108.823977 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -28.260 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: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -273.844818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.844818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.864436 (E_RNA) where: Base-Base interactions energy: -163.861 where: short stacking energy: -88.113 Base-Backbone interact. energy: -0.008 local terms energy: -109.995738 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -24.396 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: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -277.804500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.804500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.956572 (E_RNA) where: Base-Base interactions energy: -172.382 where: short stacking energy: -100.806 Base-Backbone interact. energy: -0.113 local terms energy: -105.462056 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -29.007 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: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -261.441205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.441205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.441205 (E_RNA) where: Base-Base interactions energy: -159.963 where: short stacking energy: -86.860 Base-Backbone interact. energy: 0.001 local terms energy: -101.478523 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -25.783 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: 5, replica: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -244.531506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.531506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.531506 (E_RNA) where: Base-Base interactions energy: -150.713 where: short stacking energy: -77.271 Base-Backbone interact. energy: -0.033 local terms energy: -93.785738 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -18.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -164.856943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.856943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.856943 (E_RNA) where: Base-Base interactions energy: -93.823 where: short stacking energy: -55.497 Base-Backbone interact. energy: 1.171 local terms energy: -72.205513 where: bonds (distance) C4'-P energy: -13.123 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -7.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -175.747284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.747284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.804697 (E_RNA) where: Base-Base interactions energy: -100.252 where: short stacking energy: -61.480 Base-Backbone interact. energy: -0.048 local terms energy: -75.504936 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -14.085 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -12.036 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: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -178.510722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.510722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.803182 (E_RNA) where: Base-Base interactions energy: -101.138 where: short stacking energy: -58.543 Base-Backbone interact. energy: -0.149 local terms energy: -77.515655 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -15.295 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -19.344 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: 10 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -145.885021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.885021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.885021 (E_RNA) where: Base-Base interactions energy: -66.589 where: short stacking energy: -40.111 Base-Backbone interact. energy: -0.339 local terms energy: -78.957728 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -5.221 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: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -147.783185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.783185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.863169 (E_RNA) where: Base-Base interactions energy: -70.812 where: short stacking energy: -37.084 Base-Backbone interact. energy: 1.555 local terms energy: -78.606130 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -3.630 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: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -298.848272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.848272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.848272 (E_RNA) where: Base-Base interactions energy: -188.342 where: short stacking energy: -108.115 Base-Backbone interact. energy: -0.100 local terms energy: -110.405422 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -31.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -281.953606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.953606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.954577 (E_RNA) where: Base-Base interactions energy: -172.221 where: short stacking energy: -97.203 Base-Backbone interact. energy: -0.171 local terms energy: -109.562457 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -28.500 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: 270 Temperature: 1.000000 Total energy: -269.732530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.732530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.809897 (E_RNA) where: Base-Base interactions energy: -169.184 where: short stacking energy: -81.914 Base-Backbone interact. energy: -0.055 local terms energy: -100.571010 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -22.358 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: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -248.392335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.392335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.392335 (E_RNA) where: Base-Base interactions energy: -154.977 where: short stacking energy: -82.645 Base-Backbone interact. energy: -0.026 local terms energy: -93.389311 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -23.370 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: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -198.808622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.808622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.967790 (E_RNA) where: Base-Base interactions energy: -112.200 where: short stacking energy: -71.247 Base-Backbone interact. energy: -0.274 local terms energy: -86.494316 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -17.361 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: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -242.170120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.170120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.182130 (E_RNA) where: Base-Base interactions energy: -151.017 where: short stacking energy: -73.326 Base-Backbone interact. energy: -0.118 local terms energy: -91.046874 where: bonds (distance) C4'-P energy: -13.063 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -22.979 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: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -187.439090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.439090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.651954 (E_RNA) where: Base-Base interactions energy: -97.792 where: short stacking energy: -60.871 Base-Backbone interact. energy: 1.586 local terms energy: -91.446615 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -18.395 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: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -177.832435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.832435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.832435 (E_RNA) where: Base-Base interactions energy: -95.649 where: short stacking energy: -53.920 Base-Backbone interact. energy: -0.173 local terms energy: -82.010722 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -12.730 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: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -139.338607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.338607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.338607 (E_RNA) where: Base-Base interactions energy: -75.988 where: short stacking energy: -36.148 Base-Backbone interact. energy: -0.271 local terms energy: -63.080375 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -11.313 flat angles P-C4'-P energy: -7.654 tors. eta vs tors. theta energy: -5.197 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: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -134.353420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.353420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.391404 (E_RNA) where: Base-Base interactions energy: -71.278 where: short stacking energy: -40.347 Base-Backbone interact. energy: -0.158 local terms energy: -62.955427 where: bonds (distance) C4'-P energy: -11.689 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -2.406 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: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -307.032434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.032434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.278501 (E_RNA) where: Base-Base interactions energy: -183.989 where: short stacking energy: -106.082 Base-Backbone interact. energy: -0.000 local terms energy: -123.289358 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -34.149 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: 2, replica: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -279.304174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.304174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.304174 (E_RNA) where: Base-Base interactions energy: -175.990 where: short stacking energy: -100.190 Base-Backbone interact. energy: -0.214 local terms energy: -103.100355 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -17.261 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -27.364 Dist. restrs. and SS energy: 0.000 (S_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: 271 Temperature: 1.000000 Total energy: -280.674526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.674526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.694282 (E_RNA) where: Base-Base interactions energy: -180.373 where: short stacking energy: -107.133 Base-Backbone interact. energy: -0.022 local terms energy: -100.298576 where: bonds (distance) C4'-P energy: -13.375 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -31.225 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: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -252.980098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.980098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.023917 (E_RNA) where: Base-Base interactions energy: -164.778 where: short stacking energy: -90.355 Base-Backbone interact. energy: -0.070 local terms energy: -88.176102 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -20.251 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: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -192.829375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.829375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.845154 (E_RNA) where: Base-Base interactions energy: -113.890 where: short stacking energy: -64.420 Base-Backbone interact. energy: -0.431 local terms energy: -78.524177 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -10.566 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: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -178.888649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.888649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.888649 (E_RNA) where: Base-Base interactions energy: -94.304 where: short stacking energy: -50.984 Base-Backbone interact. energy: -0.139 local terms energy: -84.444922 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -9.810 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: 7, replica: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -245.154688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.154688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.376490 (E_RNA) where: Base-Base interactions energy: -147.914 where: short stacking energy: -79.853 Base-Backbone interact. energy: -0.170 local terms energy: -97.291956 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -18.472 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: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -154.146701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.146701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.146701 (E_RNA) where: Base-Base interactions energy: -77.250 where: short stacking energy: -48.208 Base-Backbone interact. energy: -0.272 local terms energy: -76.624066 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -12.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -155.451002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.451002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.714210 (E_RNA) where: Base-Base interactions energy: -87.512 where: short stacking energy: -57.399 Base-Backbone interact. energy: -0.985 local terms energy: -67.217108 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -14.123 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -6.340 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: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -159.889856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.889856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.906865 (E_RNA) where: Base-Base interactions energy: -81.365 where: short stacking energy: -47.466 Base-Backbone interact. energy: -0.531 local terms energy: -78.010212 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -6.619 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -17.336 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: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -299.934205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.934205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.965665 (E_RNA) where: Base-Base interactions energy: -187.591 where: short stacking energy: -108.564 Base-Backbone interact. energy: -0.018 local terms energy: -112.356898 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -33.267 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: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -276.342278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.342278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.419871 (E_RNA) where: Base-Base interactions energy: -167.017 where: short stacking energy: -84.353 Base-Backbone interact. energy: -0.173 local terms energy: -109.229741 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -27.630 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: 272 Temperature: 1.000000 Total energy: -269.856375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.856375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.856375 (E_RNA) where: Base-Base interactions energy: -160.630 where: short stacking energy: -88.220 Base-Backbone interact. energy: -0.005 local terms energy: -109.221730 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -27.412 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: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -267.075968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.075968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.125705 (E_RNA) where: Base-Base interactions energy: -163.734 where: short stacking energy: -89.248 Base-Backbone interact. energy: -0.374 local terms energy: -103.017923 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -29.079 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: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -204.515295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.515295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.515295 (E_RNA) where: Base-Base interactions energy: -122.969 where: short stacking energy: -69.708 Base-Backbone interact. energy: -0.114 local terms energy: -81.431620 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -13.362 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: -20.593 Dist. restrs. and SS energy: -0.000 (S_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: 272 Temperature: 1.150000 Total energy: -181.748272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.748272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.765827 (E_RNA) where: Base-Base interactions energy: -103.611 where: short stacking energy: -56.777 Base-Backbone interact. energy: 0.750 local terms energy: -78.904974 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -11.454 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: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -227.753871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.753871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.767268 (E_RNA) where: Base-Base interactions energy: -139.079 where: short stacking energy: -72.606 Base-Backbone interact. energy: -0.112 local terms energy: -88.575919 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -18.991 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: 272 Temperature: 1.250000 Total energy: -148.370450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.370450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.516596 (E_RNA) where: Base-Base interactions energy: -83.797 where: short stacking energy: -52.780 Base-Backbone interact. energy: -0.282 local terms energy: -64.438233 where: bonds (distance) C4'-P energy: -10.320 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -6.848 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: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -150.829856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.829856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.938136 (E_RNA) where: Base-Base interactions energy: -84.431 where: short stacking energy: -48.153 Base-Backbone interact. energy: 0.109 local terms energy: -66.615228 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: 0.271 tors. eta vs tors. theta energy: -8.175 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: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -140.335423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.335423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.335423 (E_RNA) where: Base-Base interactions energy: -70.359 where: short stacking energy: -43.737 Base-Backbone interact. energy: 0.978 local terms energy: -70.955071 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -9.727 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: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -294.676006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.676006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.705835 (E_RNA) where: Base-Base interactions energy: -180.745 where: short stacking energy: -105.212 Base-Backbone interact. energy: -0.004 local terms energy: -113.956794 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -32.323 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: 273 Temperature: 0.950000 Total energy: -289.482220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.482220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.639421 (E_RNA) where: Base-Base interactions energy: -179.619 where: short stacking energy: -106.260 Base-Backbone interact. energy: -0.008 local terms energy: -110.012413 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -32.872 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: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -265.058672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.058672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.129393 (E_RNA) where: Base-Base interactions energy: -159.339 where: short stacking energy: -90.319 Base-Backbone interact. energy: -0.020 local terms energy: -105.770368 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -25.819 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: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -268.024697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.024697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.024697 (E_RNA) where: Base-Base interactions energy: -171.771 where: short stacking energy: -88.183 Base-Backbone interact. energy: -0.055 local terms energy: -96.199117 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -24.206 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: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -183.061762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.061762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.061762 (E_RNA) where: Base-Base interactions energy: -98.970 where: short stacking energy: -72.183 Base-Backbone interact. energy: -0.093 local terms energy: -83.999197 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -13.861 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -19.523 Dist. restrs. and SS energy: -0.000 (S_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: 273 Temperature: 1.150000 Total energy: -250.453209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.453209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.454317 (E_RNA) where: Base-Base interactions energy: -154.328 where: short stacking energy: -77.546 Base-Backbone interact. energy: 0.144 local terms energy: -96.269818 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -20.047 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: 273 Temperature: 1.200000 Total energy: -168.048759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.048759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.048759 (E_RNA) where: Base-Base interactions energy: -95.463 where: short stacking energy: -48.450 Base-Backbone interact. energy: 1.865 local terms energy: -74.451664 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -8.044 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: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -154.160084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.160084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.240918 (E_RNA) where: Base-Base interactions energy: -74.947 where: short stacking energy: -43.154 Base-Backbone interact. energy: -0.142 local terms energy: -79.151836 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -7.747 tors. eta vs tors. theta energy: -5.478 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: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -161.914930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.914930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.930416 (E_RNA) where: Base-Base interactions energy: -88.438 where: short stacking energy: -51.960 Base-Backbone interact. energy: -0.384 local terms energy: -73.108779 where: bonds (distance) C4'-P energy: -10.807 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -10.475 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: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -120.199107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.199107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.244779 (E_RNA) where: Base-Base interactions energy: -57.155 where: short stacking energy: -30.417 Base-Backbone interact. energy: -0.360 local terms energy: -62.729676 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -8.895 tors. eta vs tors. theta energy: -2.166 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: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -289.759835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.759835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.759835 (E_RNA) where: Base-Base interactions energy: -181.926 where: short stacking energy: -105.991 Base-Backbone interact. energy: -0.046 local terms energy: -107.787697 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -31.867 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: 2, replica: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -288.522999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.522999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.547915 (E_RNA) where: Base-Base interactions energy: -175.787 where: short stacking energy: -97.095 Base-Backbone interact. energy: -0.002 local terms energy: -112.758693 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -28.274 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: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -265.360681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.360681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.360681 (E_RNA) where: Base-Base interactions energy: -168.939 where: short stacking energy: -98.061 Base-Backbone interact. energy: -0.001 local terms energy: -96.420538 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -12.492 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: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -258.561809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.561809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.561809 (E_RNA) where: Base-Base interactions energy: -156.199 where: short stacking energy: -86.500 Base-Backbone interact. energy: -0.009 local terms energy: -102.353370 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -14.597 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: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -251.390612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.390612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.390612 (E_RNA) where: Base-Base interactions energy: -154.286 where: short stacking energy: -81.960 Base-Backbone interact. energy: -0.019 local terms energy: -97.085630 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -19.535 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: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -175.437275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.437275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.437275 (E_RNA) where: Base-Base interactions energy: -103.222 where: short stacking energy: -52.593 Base-Backbone interact. energy: -0.786 local terms energy: -71.429797 where: bonds (distance) C4'-P energy: -12.668 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -7.012 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: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -166.485330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.485330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.760470 (E_RNA) where: Base-Base interactions energy: -87.251 where: short stacking energy: -50.526 Base-Backbone interact. energy: -0.347 local terms energy: -79.162250 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -14.946 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -13.281 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: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -169.127690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.127690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.127690 (E_RNA) where: Base-Base interactions energy: -89.405 where: short stacking energy: -50.130 Base-Backbone interact. energy: 0.284 local terms energy: -80.007079 where: bonds (distance) C4'-P energy: -10.651 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -11.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -134.923841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.923841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.923949 (E_RNA) where: Base-Base interactions energy: -70.492 where: short stacking energy: -41.682 Base-Backbone interact. energy: -0.395 local terms energy: -64.037400 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -1.545 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: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -145.105373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.105373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.105373 (E_RNA) where: Base-Base interactions energy: -69.417 where: short stacking energy: -38.772 Base-Backbone interact. energy: -1.381 local terms energy: -74.307805 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -13.105 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -2.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -296.708966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.708966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.727562 (E_RNA) where: Base-Base interactions energy: -185.629 where: short stacking energy: -103.149 Base-Backbone interact. energy: -0.006 local terms energy: -111.092770 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -27.702 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: 275 Temperature: 0.950000 Total energy: -289.942039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.942039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.942039 (E_RNA) where: Base-Base interactions energy: -186.732 where: short stacking energy: -103.282 Base-Backbone interact. energy: -0.045 local terms energy: -103.164526 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -28.597 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: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -273.885585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.885585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.900827 (E_RNA) where: Base-Base interactions energy: -166.289 where: short stacking energy: -90.746 Base-Backbone interact. energy: -0.079 local terms energy: -107.533465 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -28.317 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: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -247.948869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.948869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.258200 (E_RNA) where: Base-Base interactions energy: -157.437 where: short stacking energy: -80.550 Base-Backbone interact. energy: -0.170 local terms energy: -90.650343 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -18.573 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: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -241.805320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.805320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.882711 (E_RNA) where: Base-Base interactions energy: -159.630 where: short stacking energy: -86.029 Base-Backbone interact. energy: 0.797 local terms energy: -83.049676 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -16.282 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -18.877 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: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -169.490321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.490321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.555021 (E_RNA) where: Base-Base interactions energy: -92.917 where: short stacking energy: -53.720 Base-Backbone interact. energy: 0.976 local terms energy: -77.614358 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -15.561 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: 7, replica: 2 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -157.712096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.712096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.925578 (E_RNA) where: Base-Base interactions energy: -85.401 where: short stacking energy: -54.631 Base-Backbone interact. energy: -0.379 local terms energy: -72.145382 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -13.702 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -13.298 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: 275 Temperature: 1.250000 Total energy: -150.218387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.218387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.395409 (E_RNA) where: Base-Base interactions energy: -64.622 where: short stacking energy: -40.568 Base-Backbone interact. energy: -0.055 local terms energy: -85.718405 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -8.555 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: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -151.442179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.442179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.442179 (E_RNA) where: Base-Base interactions energy: -73.953 where: short stacking energy: -42.415 Base-Backbone interact. energy: 0.249 local terms energy: -77.737902 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -6.605 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: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -132.016223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.016223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.232887 (E_RNA) where: Base-Base interactions energy: -71.301 where: short stacking energy: -46.609 Base-Backbone interact. energy: -0.161 local terms energy: -60.770830 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -13.855 flat angles P-C4'-P energy: -6.842 tors. eta vs tors. theta energy: -7.261 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: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -288.383324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.383324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.414126 (E_RNA) where: Base-Base interactions energy: -186.204 where: short stacking energy: -105.372 Base-Backbone interact. energy: -0.156 local terms energy: -102.054414 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -30.142 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: 276 Temperature: 0.950000 Total energy: -276.073526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.073526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.147457 (E_RNA) where: Base-Base interactions energy: -171.686 where: short stacking energy: -87.957 Base-Backbone interact. energy: -0.098 local terms energy: -104.363904 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -26.887 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: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -270.109943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.109943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.203712 (E_RNA) where: Base-Base interactions energy: -166.934 where: short stacking energy: -98.812 Base-Backbone interact. energy: -0.027 local terms energy: -103.242983 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -9.023 tors. eta vs tors. theta energy: -29.735 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: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -251.088605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.088605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.224226 (E_RNA) where: Base-Base interactions energy: -149.340 where: short stacking energy: -82.447 Base-Backbone interact. energy: -0.098 local terms energy: -101.787134 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -24.728 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: 5, replica: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -260.172790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.172790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.266406 (E_RNA) where: Base-Base interactions energy: -161.972 where: short stacking energy: -90.457 Base-Backbone interact. energy: -0.000 local terms energy: -98.294124 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -7.715 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -28.223 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: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -172.237570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.237570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.315027 (E_RNA) where: Base-Base interactions energy: -89.064 where: short stacking energy: -52.193 Base-Backbone interact. energy: -0.147 local terms energy: -83.104191 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -11.073 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: 2 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -157.008733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.008733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.031153 (E_RNA) where: Base-Base interactions energy: -87.531 where: short stacking energy: -47.181 Base-Backbone interact. energy: -0.165 local terms energy: -69.334962 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -13.704 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -10.645 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: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -160.321299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.321299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.321299 (E_RNA) where: Base-Base interactions energy: -85.058 where: short stacking energy: -62.739 Base-Backbone interact. energy: -0.131 local terms energy: -75.131898 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -13.581 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: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -133.728387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.728387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.732090 (E_RNA) where: Base-Base interactions energy: -63.609 where: short stacking energy: -36.209 Base-Backbone interact. energy: -0.375 local terms energy: -69.747733 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -12.361 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -3.625 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: 276 Temperature: 1.350000 Total energy: -133.423087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.423087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.423087 (E_RNA) where: Base-Base interactions energy: -76.109 where: short stacking energy: -44.517 Base-Backbone interact. energy: -0.414 local terms energy: -56.899602 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -13.043 flat angles P-C4'-P energy: -7.133 tors. eta vs tors. theta energy: -4.730 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: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -290.645400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.645400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.645400 (E_RNA) where: Base-Base interactions energy: -175.399 where: short stacking energy: -97.215 Base-Backbone interact. energy: 0.198 local terms energy: -115.443481 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -29.297 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: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -274.340901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.340901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.340901 (E_RNA) where: Base-Base interactions energy: -176.111 where: short stacking energy: -86.147 Base-Backbone interact. energy: -0.152 local terms energy: -98.077645 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -23.689 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: 3, replica: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -283.980193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.980193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.033899 (E_RNA) where: Base-Base interactions energy: -176.853 where: short stacking energy: -96.025 Base-Backbone interact. energy: -0.119 local terms energy: -107.061862 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -31.177 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: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -261.380793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.380793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.420315 (E_RNA) where: Base-Base interactions energy: -161.243 where: short stacking energy: -92.469 Base-Backbone interact. energy: -0.643 local terms energy: -99.534493 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -21.646 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: 5, replica: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -261.556090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.556090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.556090 (E_RNA) where: Base-Base interactions energy: -166.953 where: short stacking energy: -87.972 Base-Backbone interact. energy: 0.704 local terms energy: -95.307160 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -25.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -174.367067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.367067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.367280 (E_RNA) where: Base-Base interactions energy: -95.837 where: short stacking energy: -55.111 Base-Backbone interact. energy: -0.928 local terms energy: -77.602828 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -11.962 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: 7, replica: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -169.921928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.921928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.935168 (E_RNA) where: Base-Base interactions energy: -87.000 where: short stacking energy: -47.669 Base-Backbone interact. energy: -0.166 local terms energy: -82.768832 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -11.235 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: 277 Temperature: 1.250000 Total energy: -166.676190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.676190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.998429 (E_RNA) where: Base-Base interactions energy: -83.567 where: short stacking energy: -50.033 Base-Backbone interact. energy: -0.065 local terms energy: -83.366883 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -19.103 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -10.470 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: 9, replica: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -152.485418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.485418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.485418 (E_RNA) where: Base-Base interactions energy: -82.905 where: short stacking energy: -48.436 Base-Backbone interact. energy: -0.364 local terms energy: -69.216275 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -13.005 flat angles C4'-P-C4' energy: -12.110 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -13.604 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -139.306720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.306720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.478796 (E_RNA) where: Base-Base interactions energy: -70.180 where: short stacking energy: -45.736 Base-Backbone interact. energy: -0.758 local terms energy: -68.539993 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -7.527 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: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -284.256800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.256800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.312268 (E_RNA) where: Base-Base interactions energy: -178.011 where: short stacking energy: -93.093 Base-Backbone interact. energy: -0.089 local terms energy: -106.211828 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -26.944 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: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -280.118791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.118791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.136800 (E_RNA) where: Base-Base interactions energy: -181.821 where: short stacking energy: -106.943 Base-Backbone interact. energy: -0.004 local terms energy: -98.311572 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -27.446 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: 278 Temperature: 1.000000 Total energy: -264.799784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.799784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.099727 (E_RNA) where: Base-Base interactions energy: -164.408 where: short stacking energy: -92.584 Base-Backbone interact. energy: -0.025 local terms energy: -100.666930 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -26.854 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: 4, replica: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -258.672117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.672117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.716395 (E_RNA) where: Base-Base interactions energy: -151.392 where: short stacking energy: -78.093 Base-Backbone interact. energy: -0.007 local terms energy: -107.318066 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -7.590 tors. eta vs tors. theta energy: -27.991 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: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -253.576537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.576537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.582977 (E_RNA) where: Base-Base interactions energy: -158.315 where: short stacking energy: -91.181 Base-Backbone interact. energy: -0.385 local terms energy: -94.882951 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -25.903 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: 278 Temperature: 1.150000 Total energy: -169.174659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.174659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.174659 (E_RNA) where: Base-Base interactions energy: -91.889 where: short stacking energy: -57.502 Base-Backbone interact. energy: 0.620 local terms energy: -77.905654 where: bonds (distance) C4'-P energy: -12.831 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -14.308 Dist. restrs. and SS energy: -0.000 (S_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: 278 Temperature: 1.200000 Total energy: -169.254103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.254103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.254103 (E_RNA) where: Base-Base interactions energy: -91.085 where: short stacking energy: -51.752 Base-Backbone interact. energy: -0.515 local terms energy: -77.653738 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -6.488 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: 8, replica: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -149.326674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.326674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.491236 (E_RNA) where: Base-Base interactions energy: -83.021 where: short stacking energy: -49.803 Base-Backbone interact. energy: 1.147 local terms energy: -67.617164 where: bonds (distance) C4'-P energy: -14.133 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -4.369 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: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -150.602306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.602306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.665997 (E_RNA) where: Base-Base interactions energy: -75.771 where: short stacking energy: -47.338 Base-Backbone interact. energy: -0.144 local terms energy: -74.750906 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -7.275 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: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -131.609047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.609047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.881057 (E_RNA) where: Base-Base interactions energy: -62.228 where: short stacking energy: -27.340 Base-Backbone interact. energy: -0.305 local terms energy: -69.348592 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -0.700 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: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -277.935098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.935098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.968456 (E_RNA) where: Base-Base interactions energy: -179.010 where: short stacking energy: -94.034 Base-Backbone interact. energy: -0.122 local terms energy: -98.836202 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -26.177 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: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -273.979926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.979926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.979926 (E_RNA) where: Base-Base interactions energy: -177.174 where: short stacking energy: -96.749 Base-Backbone interact. energy: -0.250 local terms energy: -96.556279 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -13.437 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: 3, replica: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -273.332360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.332360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.332360 (E_RNA) where: Base-Base interactions energy: -166.042 where: short stacking energy: -90.183 Base-Backbone interact. energy: -0.031 local terms energy: -107.259471 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -16.631 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: 4, replica: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -269.440837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.440837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.440837 (E_RNA) where: Base-Base interactions energy: -176.395 where: short stacking energy: -106.726 Base-Backbone interact. energy: -0.087 local terms energy: -92.958110 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -12.754 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -30.044 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: 5, replica: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -268.207450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.207450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.207450 (E_RNA) where: Base-Base interactions energy: -167.030 where: short stacking energy: -96.933 Base-Backbone interact. energy: -0.002 local terms energy: -101.175175 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -27.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -184.705074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.705074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.717948 (E_RNA) where: Base-Base interactions energy: -111.376 where: short stacking energy: -61.854 Base-Backbone interact. energy: -0.210 local terms energy: -73.131633 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -8.410 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -7.931 tors. eta vs tors. theta energy: -10.426 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: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -144.579651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.579651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.579651 (E_RNA) where: Base-Base interactions energy: -73.499 where: short stacking energy: -38.697 Base-Backbone interact. energy: -0.644 local terms energy: -70.437158 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: 2.574 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: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -146.647111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.647111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.675045 (E_RNA) where: Base-Base interactions energy: -77.055 where: short stacking energy: -46.432 Base-Backbone interact. energy: -0.155 local terms energy: -69.464488 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -18.155 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: 0.885 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: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -174.111649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.111649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.111649 (E_RNA) where: Base-Base interactions energy: -92.133 where: short stacking energy: -50.018 Base-Backbone interact. energy: -0.198 local terms energy: -81.780339 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -9.136 tors. eta vs tors. theta energy: -11.152 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: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -135.507635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.507635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.544454 (E_RNA) where: Base-Base interactions energy: -58.821 where: short stacking energy: -32.205 Base-Backbone interact. energy: -0.917 local terms energy: -75.807000 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -2.026 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: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -288.307692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.307692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.391243 (E_RNA) where: Base-Base interactions energy: -181.937 where: short stacking energy: -89.070 Base-Backbone interact. energy: -0.046 local terms energy: -106.408339 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -27.661 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: 280 Temperature: 0.950000 Total energy: -279.581116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.581116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.604815 (E_RNA) where: Base-Base interactions energy: -180.029 where: short stacking energy: -95.165 Base-Backbone interact. energy: -0.175 local terms energy: -99.400410 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -24.515 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: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -268.442361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.442361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.442361 (E_RNA) where: Base-Base interactions energy: -163.864 where: short stacking energy: -92.797 Base-Backbone interact. energy: -0.044 local terms energy: -104.535087 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -25.556 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: 4, replica: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -252.469586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.469586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.496094 (E_RNA) where: Base-Base interactions energy: -150.671 where: short stacking energy: -83.413 Base-Backbone interact. energy: -0.025 local terms energy: -101.800006 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -24.333 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: 280 Temperature: 1.100000 Total energy: -250.711078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.711078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.711078 (E_RNA) where: Base-Base interactions energy: -149.515 where: short stacking energy: -83.687 Base-Backbone interact. energy: -0.008 local terms energy: -101.188263 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -21.696 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: 6, replica: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -180.798935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.798935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.052178 (E_RNA) where: Base-Base interactions energy: -88.021 where: short stacking energy: -59.218 Base-Backbone interact. energy: -0.141 local terms energy: -92.891063 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -16.962 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: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -150.501465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.501465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.522829 (E_RNA) where: Base-Base interactions energy: -74.386 where: short stacking energy: -38.166 Base-Backbone interact. energy: 0.481 local terms energy: -76.617825 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -3.796 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: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -146.726271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.726271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.726271 (E_RNA) where: Base-Base interactions energy: -76.854 where: short stacking energy: -46.868 Base-Backbone interact. energy: -0.260 local terms energy: -69.612879 where: bonds (distance) C4'-P energy: -14.091 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -6.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -147.614017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.614017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.703697 (E_RNA) where: Base-Base interactions energy: -72.212 where: short stacking energy: -40.069 Base-Backbone interact. energy: -0.137 local terms energy: -75.353984 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -4.656 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: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -142.119981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.119981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.133463 (E_RNA) where: Base-Base interactions energy: -70.121 where: short stacking energy: -33.415 Base-Backbone interact. energy: -0.125 local terms energy: -71.886929 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -3.801 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: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -296.388705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.388705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.392894 (E_RNA) where: Base-Base interactions energy: -178.148 where: short stacking energy: -104.432 Base-Backbone interact. energy: -0.247 local terms energy: -117.997693 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -29.169 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: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -276.649566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.649566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.709046 (E_RNA) where: Base-Base interactions energy: -175.884 where: short stacking energy: -93.807 Base-Backbone interact. energy: -0.100 local terms energy: -100.724550 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -26.151 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: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -279.443689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.443689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.523825 (E_RNA) where: Base-Base interactions energy: -186.345 where: short stacking energy: -102.398 Base-Backbone interact. energy: -0.056 local terms energy: -93.123229 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -28.939 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: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -252.156729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.156729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.156729 (E_RNA) where: Base-Base interactions energy: -155.737 where: short stacking energy: -84.002 Base-Backbone interact. energy: -0.018 local terms energy: -96.401277 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -23.990 Dist. restrs. and SS energy: 0.000 (S_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: 281 Temperature: 1.100000 Total energy: -242.138848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.138848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.179430 (E_RNA) where: Base-Base interactions energy: -144.865 where: short stacking energy: -82.723 Base-Backbone interact. energy: 0.306 local terms energy: -97.620099 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -22.418 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: 281 Temperature: 1.150000 Total energy: -169.555682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.555682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.585327 (E_RNA) where: Base-Base interactions energy: -90.267 where: short stacking energy: -57.530 Base-Backbone interact. energy: 1.458 local terms energy: -80.775948 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -11.716 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: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -179.505852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.505852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.515061 (E_RNA) where: Base-Base interactions energy: -107.316 where: short stacking energy: -50.780 Base-Backbone interact. energy: -0.192 local terms energy: -72.007328 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -2.802 tors. eta vs tors. theta energy: -7.020 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: 281 Temperature: 1.250000 Total energy: -162.243422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.243422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.243422 (E_RNA) where: Base-Base interactions energy: -86.798 where: short stacking energy: -36.665 Base-Backbone interact. energy: -0.106 local terms energy: -75.340129 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -7.859 Dist. restrs. and SS energy: -0.000 (S_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: 281 Temperature: 1.300000 Total energy: -152.159348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.159348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.193447 (E_RNA) where: Base-Base interactions energy: -77.481 where: short stacking energy: -50.361 Base-Backbone interact. energy: -1.476 local terms energy: -73.236150 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -15.640 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: -9.180 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: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -139.963674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.963674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.963674 (E_RNA) where: Base-Base interactions energy: -73.481 where: short stacking energy: -37.935 Base-Backbone interact. energy: -0.178 local terms energy: -66.304872 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -5.934 tors. eta vs tors. theta energy: -5.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -298.773671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.773671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.773671 (E_RNA) where: Base-Base interactions energy: -192.041 where: short stacking energy: -96.278 Base-Backbone interact. energy: -0.211 local terms energy: -106.522422 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -27.371 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: 2, replica: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -276.196400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.196400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.196400 (E_RNA) where: Base-Base interactions energy: -175.689 where: short stacking energy: -98.627 Base-Backbone interact. energy: -0.025 local terms energy: -100.482211 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -22.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -289.560585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.560585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.730569 (E_RNA) where: Base-Base interactions energy: -184.514 where: short stacking energy: -98.148 Base-Backbone interact. energy: -0.052 local terms energy: -105.164319 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -27.080 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: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -257.848580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.848580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.878415 (E_RNA) where: Base-Base interactions energy: -157.167 where: short stacking energy: -83.396 Base-Backbone interact. energy: -0.640 local terms energy: -100.070866 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -23.735 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: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -263.985124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.985124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.998100 (E_RNA) where: Base-Base interactions energy: -154.310 where: short stacking energy: -81.784 Base-Backbone interact. energy: -0.256 local terms energy: -109.431501 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -21.526 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: 282 Temperature: 1.150000 Total energy: -157.122297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.122297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.191671 (E_RNA) where: Base-Base interactions energy: -82.430 where: short stacking energy: -53.978 Base-Backbone interact. energy: -0.137 local terms energy: -74.624116 where: bonds (distance) C4'-P energy: -11.116 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -10.110 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: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -150.224173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.224173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.224173 (E_RNA) where: Base-Base interactions energy: -75.815 where: short stacking energy: -46.216 Base-Backbone interact. energy: -0.064 local terms energy: -74.344674 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -2.422 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: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -148.587613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.587613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.587613 (E_RNA) where: Base-Base interactions energy: -90.283 where: short stacking energy: -35.116 Base-Backbone interact. energy: -0.450 local terms energy: -57.854763 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -6.734 tors. eta vs tors. theta energy: 1.893 Dist. restrs. and SS energy: -0.000 (S_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: 282 Temperature: 1.300000 Total energy: -143.307543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.307543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.350586 (E_RNA) where: Base-Base interactions energy: -67.898 where: short stacking energy: -36.947 Base-Backbone interact. energy: 1.497 local terms energy: -76.950005 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -5.301 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: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -134.038038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.038038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.435580 (E_RNA) where: Base-Base interactions energy: -81.433 where: short stacking energy: -38.759 Base-Backbone interact. energy: -0.109 local terms energy: -52.893554 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -12.417 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: 1.085 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: 1, replica: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -295.203407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.203407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.219636 (E_RNA) where: Base-Base interactions energy: -190.374 where: short stacking energy: -101.569 Base-Backbone interact. energy: -0.160 local terms energy: -104.685875 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -27.568 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: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -279.270798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.270798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.270798 (E_RNA) where: Base-Base interactions energy: -169.452 where: short stacking energy: -81.575 Base-Backbone interact. energy: -0.107 local terms energy: -109.711493 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -25.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -269.019663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.019663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.378315 (E_RNA) where: Base-Base interactions energy: -165.097 where: short stacking energy: -101.614 Base-Backbone interact. energy: -0.002 local terms energy: -104.279477 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -30.213 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: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -252.770160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.770160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.786595 (E_RNA) where: Base-Base interactions energy: -159.554 where: short stacking energy: -83.967 Base-Backbone interact. energy: -0.069 local terms energy: -93.164310 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -21.300 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: 283 Temperature: 1.100000 Total energy: -250.625030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.625030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.905326 (E_RNA) where: Base-Base interactions energy: -152.338 where: short stacking energy: -86.566 Base-Backbone interact. energy: -0.124 local terms energy: -98.444015 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -21.176 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: 283 Temperature: 1.150000 Total energy: -167.925324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.925324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.999001 (E_RNA) where: Base-Base interactions energy: -83.035 where: short stacking energy: -44.288 Base-Backbone interact. energy: -1.304 local terms energy: -83.659385 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -12.111 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: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -150.597069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.597069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.597069 (E_RNA) where: Base-Base interactions energy: -81.121 where: short stacking energy: -51.735 Base-Backbone interact. energy: -0.143 local terms energy: -69.333167 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: -3.743 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: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -155.222922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.222922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.318134 (E_RNA) where: Base-Base interactions energy: -84.481 where: short stacking energy: -49.206 Base-Backbone interact. energy: -0.641 local terms energy: -70.195590 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -7.189 tors. eta vs tors. theta energy: -10.246 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: 9, replica: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -163.102028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.102028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.102028 (E_RNA) where: Base-Base interactions energy: -85.230 where: short stacking energy: -54.815 Base-Backbone interact. energy: -0.252 local terms energy: -77.619919 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -4.878 tors. eta vs tors. theta energy: -8.781 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: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -134.160458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.160458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.214334 (E_RNA) where: Base-Base interactions energy: -66.302 where: short stacking energy: -36.344 Base-Backbone interact. energy: -0.503 local terms energy: -67.409244 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -12.935 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -1.041 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: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -290.629627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.629627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.779087 (E_RNA) where: Base-Base interactions energy: -180.456 where: short stacking energy: -101.216 Base-Backbone interact. energy: -0.040 local terms energy: -110.283586 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -26.685 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: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -291.353861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.353861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.399902 (E_RNA) where: Base-Base interactions energy: -183.980 where: short stacking energy: -92.159 Base-Backbone interact. energy: -0.052 local terms energy: -107.367450 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -27.761 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: 284 Temperature: 1.000000 Total energy: -279.646065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.646065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.667846 (E_RNA) where: Base-Base interactions energy: -178.873 where: short stacking energy: -106.771 Base-Backbone interact. energy: 0.221 local terms energy: -101.016039 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -27.260 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: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -260.588588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.588588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.609029 (E_RNA) where: Base-Base interactions energy: -161.458 where: short stacking energy: -84.994 Base-Backbone interact. energy: -0.366 local terms energy: -98.785301 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -26.326 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: 284 Temperature: 1.100000 Total energy: -247.764159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.764159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.808621 (E_RNA) where: Base-Base interactions energy: -151.188 where: short stacking energy: -71.410 Base-Backbone interact. energy: -0.128 local terms energy: -96.492441 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -8.450 tors. eta vs tors. theta energy: -22.235 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: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -156.397819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.397819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.397819 (E_RNA) where: Base-Base interactions energy: -85.793 where: short stacking energy: -54.801 Base-Backbone interact. energy: -0.077 local terms energy: -70.528094 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -16.095 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -4.746 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -165.999462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.999462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.038909 (E_RNA) where: Base-Base interactions energy: -97.777 where: short stacking energy: -52.637 Base-Backbone interact. energy: -0.151 local terms energy: -68.110577 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -10.947 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -6.578 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: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -148.496937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.496937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.507218 (E_RNA) where: Base-Base interactions energy: -85.302 where: short stacking energy: -54.174 Base-Backbone interact. energy: -0.027 local terms energy: -63.177828 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -3.766 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: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -143.543298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.543298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.557711 (E_RNA) where: Base-Base interactions energy: -75.383 where: short stacking energy: -46.643 Base-Backbone interact. energy: 0.261 local terms energy: -68.435115 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -15.520 flat angles C4'-P-C4' energy: -13.059 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -5.866 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: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -151.809007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.809007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.817135 (E_RNA) where: Base-Base interactions energy: -76.845 where: short stacking energy: -43.418 Base-Backbone interact. energy: -0.088 local terms energy: -74.884413 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -8.475 tors. eta vs tors. theta energy: -10.404 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: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -270.657258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.657258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.680325 (E_RNA) where: Base-Base interactions energy: -173.753 where: short stacking energy: -92.594 Base-Backbone interact. energy: -0.230 local terms energy: -96.697884 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -19.797 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: 285 Temperature: 0.950000 Total energy: -282.352778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.352778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.428250 (E_RNA) where: Base-Base interactions energy: -171.924 where: short stacking energy: -96.493 Base-Backbone interact. energy: -0.002 local terms energy: -110.502687 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -27.174 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: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -286.592516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.592516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.637473 (E_RNA) where: Base-Base interactions energy: -185.905 where: short stacking energy: -106.603 Base-Backbone interact. energy: -0.539 local terms energy: -100.193129 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -29.531 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: 285 Temperature: 1.050000 Total energy: -266.880043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.880043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.880043 (E_RNA) where: Base-Base interactions energy: -163.278 where: short stacking energy: -88.438 Base-Backbone interact. energy: -0.050 local terms energy: -103.552397 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -27.327 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: 5, replica: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -253.708172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.708172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.708172 (E_RNA) where: Base-Base interactions energy: -163.971 where: short stacking energy: -89.561 Base-Backbone interact. energy: 1.105 local terms energy: -90.841908 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -26.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -154.218070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.218070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.428686 (E_RNA) where: Base-Base interactions energy: -78.494 where: short stacking energy: -52.046 Base-Backbone interact. energy: 0.360 local terms energy: -76.294823 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -9.954 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: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -160.642417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.642417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.642417 (E_RNA) where: Base-Base interactions energy: -76.225 where: short stacking energy: -43.846 Base-Backbone interact. energy: -0.228 local terms energy: -84.188895 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -12.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -158.849160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.849160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.861966 (E_RNA) where: Base-Base interactions energy: -75.645 where: short stacking energy: -44.989 Base-Backbone interact. energy: -0.385 local terms energy: -82.832257 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -19.314 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -9.461 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: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -158.580076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.580076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.669509 (E_RNA) where: Base-Base interactions energy: -85.789 where: short stacking energy: -53.933 Base-Backbone interact. energy: 0.106 local terms energy: -72.985956 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -9.086 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: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -139.397929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.397929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.441897 (E_RNA) where: Base-Base interactions energy: -68.783 where: short stacking energy: -41.651 Base-Backbone interact. energy: -0.040 local terms energy: -70.618981 where: bonds (distance) C4'-P energy: -12.190 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -2.890 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: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -274.823160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.823160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.940376 (E_RNA) where: Base-Base interactions energy: -167.051 where: short stacking energy: -90.602 Base-Backbone interact. energy: -0.637 local terms energy: -107.252843 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -26.855 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: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -274.140873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.140873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.154403 (E_RNA) where: Base-Base interactions energy: -166.049 where: short stacking energy: -88.195 Base-Backbone interact. energy: -0.233 local terms energy: -107.872276 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -24.318 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: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -278.475308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.475308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.475308 (E_RNA) where: Base-Base interactions energy: -173.259 where: short stacking energy: -94.199 Base-Backbone interact. energy: -0.440 local terms energy: -104.776615 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -27.536 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: 4, replica: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -273.714741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.714741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.830953 (E_RNA) where: Base-Base interactions energy: -167.080 where: short stacking energy: -89.925 Base-Backbone interact. energy: -0.045 local terms energy: -106.705826 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -27.490 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: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -249.642390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.642390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.642390 (E_RNA) where: Base-Base interactions energy: -143.035 where: short stacking energy: -73.089 Base-Backbone interact. energy: -0.121 local terms energy: -106.486720 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -24.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -171.015395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.015395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.025427 (E_RNA) where: Base-Base interactions energy: -99.120 where: short stacking energy: -55.110 Base-Backbone interact. energy: -0.225 local terms energy: -71.680558 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -11.680 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: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -173.647146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.647146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.647146 (E_RNA) where: Base-Base interactions energy: -95.333 where: short stacking energy: -46.446 Base-Backbone interact. energy: 0.071 local terms energy: -78.384744 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -6.844 tors. eta vs tors. theta energy: -13.631 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: 8, replica: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -159.397093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.397093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.406779 (E_RNA) where: Base-Base interactions energy: -88.940 where: short stacking energy: -45.457 Base-Backbone interact. energy: -0.201 local terms energy: -70.265694 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -5.006 tors. eta vs tors. theta energy: -8.240 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: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -139.634034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.634034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.634034 (E_RNA) where: Base-Base interactions energy: -70.716 where: short stacking energy: -43.379 Base-Backbone interact. energy: -0.102 local terms energy: -68.815680 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -7.801 tors. eta vs tors. theta energy: -5.943 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -150.336487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.336487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.336487 (E_RNA) where: Base-Base interactions energy: -81.026 where: short stacking energy: -50.555 Base-Backbone interact. energy: -0.799 local terms energy: -68.510877 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -13.343 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -9.126 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: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -288.418516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.418516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.418516 (E_RNA) where: Base-Base interactions energy: -186.175 where: short stacking energy: -104.734 Base-Backbone interact. energy: -0.089 local terms energy: -102.154844 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -13.078 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -30.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -285.894670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.894670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.894670 (E_RNA) where: Base-Base interactions energy: -174.085 where: short stacking energy: -97.062 Base-Backbone interact. energy: -0.180 local terms energy: -111.629910 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -30.602 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: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -264.570676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.570676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.630544 (E_RNA) where: Base-Base interactions energy: -167.394 where: short stacking energy: -87.423 Base-Backbone interact. energy: -0.820 local terms energy: -96.417019 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -8.448 tors. eta vs tors. theta energy: -26.184 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: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -252.271119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.271119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.312556 (E_RNA) where: Base-Base interactions energy: -160.066 where: short stacking energy: -80.505 Base-Backbone interact. energy: -0.096 local terms energy: -92.150102 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -22.593 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: 287 Temperature: 1.100000 Total energy: -269.401410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.401410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.492551 (E_RNA) where: Base-Base interactions energy: -168.748 where: short stacking energy: -96.272 Base-Backbone interact. energy: -0.002 local terms energy: -100.742812 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -28.841 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: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -197.097894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.097894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.097894 (E_RNA) where: Base-Base interactions energy: -117.114 where: short stacking energy: -72.611 Base-Backbone interact. energy: -0.084 local terms energy: -79.899440 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -16.610 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: 7, replica: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -162.284038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.284038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.284038 (E_RNA) where: Base-Base interactions energy: -83.189 where: short stacking energy: -48.668 Base-Backbone interact. energy: -0.015 local terms energy: -79.079241 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -8.952 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: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -155.896827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.896827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.974191 (E_RNA) where: Base-Base interactions energy: -87.634 where: short stacking energy: -46.846 Base-Backbone interact. energy: -1.354 local terms energy: -66.985731 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -11.737 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -8.976 tors. eta vs tors. theta energy: -8.727 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: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -152.913492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.913492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.913492 (E_RNA) where: Base-Base interactions energy: -82.864 where: short stacking energy: -50.325 Base-Backbone interact. energy: 2.244 local terms energy: -72.293026 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -5.795 tors. eta vs tors. theta energy: -9.255 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: 10, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -132.009708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.009708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.033608 (E_RNA) where: Base-Base interactions energy: -73.675 where: short stacking energy: -36.656 Base-Backbone interact. energy: -0.213 local terms energy: -58.145370 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -5.800 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -1.733 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: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -288.403914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.403914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.403914 (E_RNA) where: Base-Base interactions energy: -182.781 where: short stacking energy: -100.012 Base-Backbone interact. energy: -0.004 local terms energy: -105.619072 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -27.224 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: 2, replica: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -287.980867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.980867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.131129 (E_RNA) where: Base-Base interactions energy: -180.924 where: short stacking energy: -103.441 Base-Backbone interact. energy: 0.530 local terms energy: -107.737568 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -12.190 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -31.399 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: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -277.041091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.041091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.041146 (E_RNA) where: Base-Base interactions energy: -174.101 where: short stacking energy: -92.546 Base-Backbone interact. energy: -0.181 local terms energy: -102.759958 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -29.939 Dist. restrs. and SS energy: 0.000 (S_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: 288 Temperature: 1.050000 Total energy: -267.545699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.545699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.574483 (E_RNA) where: Base-Base interactions energy: -169.793 where: short stacking energy: -91.522 Base-Backbone interact. energy: -0.106 local terms energy: -97.675768 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -11.554 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -26.932 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: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -260.461171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.461171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.461171 (E_RNA) where: Base-Base interactions energy: -164.086 where: short stacking energy: -95.544 Base-Backbone interact. energy: 0.751 local terms energy: -97.126514 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -23.900 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: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -179.096615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.096615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.168606 (E_RNA) where: Base-Base interactions energy: -99.579 where: short stacking energy: -52.452 Base-Backbone interact. energy: -0.562 local terms energy: -79.027453 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -10.224 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: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -147.330636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.330636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.402943 (E_RNA) where: Base-Base interactions energy: -74.062 where: short stacking energy: -48.943 Base-Backbone interact. energy: -0.254 local terms energy: -73.086941 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -14.328 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -9.226 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: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -160.951358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.951358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.015326 (E_RNA) where: Base-Base interactions energy: -81.768 where: short stacking energy: -44.331 Base-Backbone interact. energy: -1.267 local terms energy: -77.980688 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -14.163 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -12.141 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: 288 Temperature: 1.300000 Total energy: -139.218947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.218947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.218947 (E_RNA) where: Base-Base interactions energy: -73.135 where: short stacking energy: -40.839 Base-Backbone interact. energy: -0.511 local terms energy: -65.573723 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -15.764 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: 0.150 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: 10, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -141.035086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.035086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.035086 (E_RNA) where: Base-Base interactions energy: -60.416 where: short stacking energy: -38.458 Base-Backbone interact. energy: 0.251 local terms energy: -80.870039 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -3.546 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: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -295.365232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.365232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.365232 (E_RNA) where: Base-Base interactions energy: -185.542 where: short stacking energy: -103.965 Base-Backbone interact. energy: 2.083 local terms energy: -111.905725 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -31.353 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: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -283.358398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.358398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.480757 (E_RNA) where: Base-Base interactions energy: -178.941 where: short stacking energy: -96.223 Base-Backbone interact. energy: -0.036 local terms energy: -104.503662 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -29.484 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: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -267.045323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.045323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.045323 (E_RNA) where: Base-Base interactions energy: -163.822 where: short stacking energy: -84.821 Base-Backbone interact. energy: -0.025 local terms energy: -103.198439 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -27.056 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: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -243.469191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.469191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.502842 (E_RNA) where: Base-Base interactions energy: -145.461 where: short stacking energy: -83.642 Base-Backbone interact. energy: -0.051 local terms energy: -97.991126 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -25.723 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: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -261.334452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.334452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.334452 (E_RNA) where: Base-Base interactions energy: -161.251 where: short stacking energy: -88.133 Base-Backbone interact. energy: -0.028 local terms energy: -100.055225 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -29.629 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: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -160.022357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.022357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.050472 (E_RNA) where: Base-Base interactions energy: -80.718 where: short stacking energy: -46.594 Base-Backbone interact. energy: -0.660 local terms energy: -78.672128 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -5.907 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: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -176.144109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.144109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.147045 (E_RNA) where: Base-Base interactions energy: -98.534 where: short stacking energy: -58.146 Base-Backbone interact. energy: -0.422 local terms energy: -77.190898 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -14.907 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: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -148.506428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.506428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.692888 (E_RNA) where: Base-Base interactions energy: -78.495 where: short stacking energy: -33.682 Base-Backbone interact. energy: -0.144 local terms energy: -70.053609 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -14.968 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -2.966 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: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -148.913818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.913818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.953960 (E_RNA) where: Base-Base interactions energy: -67.062 where: short stacking energy: -35.065 Base-Backbone interact. energy: -0.131 local terms energy: -81.760654 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -11.447 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: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -128.117219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.117219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.236099 (E_RNA) where: Base-Base interactions energy: -59.242 where: short stacking energy: -29.361 Base-Backbone interact. energy: -0.295 local terms energy: -68.699498 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -15.359 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -5.552 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: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -290.799725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.799725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.845100 (E_RNA) where: Base-Base interactions energy: -185.807 where: short stacking energy: -110.306 Base-Backbone interact. energy: -0.158 local terms energy: -104.879528 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -29.373 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: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -279.543231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.543231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.073943 (E_RNA) where: Base-Base interactions energy: -173.876 where: short stacking energy: -100.558 Base-Backbone interact. energy: -0.035 local terms energy: -106.163294 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -31.759 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: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -288.331510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.331510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.344527 (E_RNA) where: Base-Base interactions energy: -184.326 where: short stacking energy: -89.230 Base-Backbone interact. energy: -0.723 local terms energy: -103.295416 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -28.839 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: 290 Temperature: 1.050000 Total energy: -241.399161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.399161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.408284 (E_RNA) where: Base-Base interactions energy: -142.429 where: short stacking energy: -81.215 Base-Backbone interact. energy: -0.073 local terms energy: -98.905695 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -20.777 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: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -258.587786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.587786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.620746 (E_RNA) where: Base-Base interactions energy: -164.714 where: short stacking energy: -95.783 Base-Backbone interact. energy: -0.129 local terms energy: -93.777963 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -24.864 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: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -150.482302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.482302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.504428 (E_RNA) where: Base-Base interactions energy: -77.330 where: short stacking energy: -48.268 Base-Backbone interact. energy: 1.987 local terms energy: -75.160758 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -4.492 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: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -178.068215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.068215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.119480 (E_RNA) where: Base-Base interactions energy: -97.301 where: short stacking energy: -61.422 Base-Backbone interact. energy: -0.274 local terms energy: -80.544995 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -7.771 tors. eta vs tors. theta energy: -16.186 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: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -157.710976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.710976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.748023 (E_RNA) where: Base-Base interactions energy: -82.614 where: short stacking energy: -46.282 Base-Backbone interact. energy: -0.124 local terms energy: -75.010363 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -4.055 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: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -148.415812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.415812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.756604 (E_RNA) where: Base-Base interactions energy: -71.523 where: short stacking energy: -41.241 Base-Backbone interact. energy: -0.294 local terms energy: -76.939558 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -4.828 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: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -149.028434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.028434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.072881 (E_RNA) where: Base-Base interactions energy: -79.388 where: short stacking energy: -48.417 Base-Backbone interact. energy: -0.151 local terms energy: -69.533225 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -19.314 flat angles P-C4'-P energy: -4.858 tors. eta vs tors. theta energy: -9.479 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: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -290.014441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.014441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.014441 (E_RNA) where: Base-Base interactions energy: -185.949 where: short stacking energy: -101.729 Base-Backbone interact. energy: -0.076 local terms energy: -103.989598 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -28.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -279.065948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.065948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.240633 (E_RNA) where: Base-Base interactions energy: -172.718 where: short stacking energy: -90.660 Base-Backbone interact. energy: -0.026 local terms energy: -106.496410 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -30.135 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: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -270.805926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.805926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.805926 (E_RNA) where: Base-Base interactions energy: -166.036 where: short stacking energy: -91.004 Base-Backbone interact. energy: -0.081 local terms energy: -104.689089 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -27.868 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: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -265.836107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.836107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.844178 (E_RNA) where: Base-Base interactions energy: -170.002 where: short stacking energy: -92.300 Base-Backbone interact. energy: -0.037 local terms energy: -95.805447 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -27.021 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: 291 Temperature: 1.100000 Total energy: -201.836765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.836765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.058229 (E_RNA) where: Base-Base interactions energy: -103.612 where: short stacking energy: -66.336 Base-Backbone interact. energy: -0.130 local terms energy: -98.317052 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -24.874 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: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -161.957042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.957042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.007448 (E_RNA) where: Base-Base interactions energy: -85.108 where: short stacking energy: -55.181 Base-Backbone interact. energy: -0.187 local terms energy: -76.712223 where: bonds (distance) C4'-P energy: -11.703 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -11.545 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: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -156.901241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.901241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.012265 (E_RNA) where: Base-Base interactions energy: -82.325 where: short stacking energy: -53.312 Base-Backbone interact. energy: 0.700 local terms energy: -75.387038 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -5.621 tors. eta vs tors. theta energy: -11.866 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: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -150.222250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.222250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.347356 (E_RNA) where: Base-Base interactions energy: -72.267 where: short stacking energy: -43.340 Base-Backbone interact. energy: -0.246 local terms energy: -77.833973 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -9.678 tors. eta vs tors. theta energy: -6.354 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: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -155.257761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.257761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.262024 (E_RNA) where: Base-Base interactions energy: -76.385 where: short stacking energy: -45.061 Base-Backbone interact. energy: -0.618 local terms energy: -78.259084 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -10.708 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: 291 Temperature: 1.350000 Total energy: -143.865265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.865265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.912685 (E_RNA) where: Base-Base interactions energy: -68.542 where: short stacking energy: -41.189 Base-Backbone interact. energy: -0.211 local terms energy: -75.159981 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -7.206 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: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -301.504071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.504071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.623691 (E_RNA) where: Base-Base interactions energy: -194.580 where: short stacking energy: -106.039 Base-Backbone interact. energy: 0.234 local terms energy: -107.277638 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -30.629 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: 292 Temperature: 0.950000 Total energy: -277.561199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.561199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.611294 (E_RNA) where: Base-Base interactions energy: -173.232 where: short stacking energy: -85.046 Base-Backbone interact. energy: -0.309 local terms energy: -104.071199 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -25.130 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: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -281.251562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.251562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.362785 (E_RNA) where: Base-Base interactions energy: -167.568 where: short stacking energy: -98.749 Base-Backbone interact. energy: -0.030 local terms energy: -113.765023 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -20.024 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -32.359 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: 4, replica: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -258.984888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.984888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.994246 (E_RNA) where: Base-Base interactions energy: -159.479 where: short stacking energy: -81.528 Base-Backbone interact. energy: -0.071 local terms energy: -99.444480 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -26.046 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: 292 Temperature: 1.100000 Total energy: -183.012980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.012980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.208038 (E_RNA) where: Base-Base interactions energy: -102.002 where: short stacking energy: -62.012 Base-Backbone interact. energy: -0.613 local terms energy: -80.593346 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -14.880 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -17.300 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: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -149.484034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.484034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.523148 (E_RNA) where: Base-Base interactions energy: -76.390 where: short stacking energy: -39.430 Base-Backbone interact. energy: -0.786 local terms energy: -72.347279 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -3.182 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: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -163.310286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.310286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.338332 (E_RNA) where: Base-Base interactions energy: -89.897 where: short stacking energy: -48.148 Base-Backbone interact. energy: -0.148 local terms energy: -73.292934 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -4.130 tors. eta vs tors. theta energy: -7.755 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: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -149.168513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.168513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.171749 (E_RNA) where: Base-Base interactions energy: -73.355 where: short stacking energy: -43.988 Base-Backbone interact. energy: -0.480 local terms energy: -75.336651 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -9.261 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: 292 Temperature: 1.300000 Total energy: -146.190565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.190565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.212086 (E_RNA) where: Base-Base interactions energy: -79.811 where: short stacking energy: -49.141 Base-Backbone interact. energy: -0.364 local terms energy: -66.036117 where: bonds (distance) C4'-P energy: -4.508 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -15.163 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -15.504 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: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -151.188895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.188895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.188895 (E_RNA) where: Base-Base interactions energy: -92.787 where: short stacking energy: -44.009 Base-Backbone interact. energy: -0.650 local terms energy: -57.752228 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -7.980 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -3.096 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: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -294.323882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.323882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.323882 (E_RNA) where: Base-Base interactions energy: -184.220 where: short stacking energy: -103.068 Base-Backbone interact. energy: -0.088 local terms energy: -110.015701 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -30.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -286.731310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.731310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.731310 (E_RNA) where: Base-Base interactions energy: -181.812 where: short stacking energy: -97.990 Base-Backbone interact. energy: 0.006 local terms energy: -104.925561 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -26.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -270.245646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.245646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.274832 (E_RNA) where: Base-Base interactions energy: -165.678 where: short stacking energy: -88.139 Base-Backbone interact. energy: 1.894 local terms energy: -106.491113 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -27.805 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: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -262.660119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.660119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.715885 (E_RNA) where: Base-Base interactions energy: -158.966 where: short stacking energy: -74.740 Base-Backbone interact. energy: -0.036 local terms energy: -103.714235 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -23.925 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: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -185.989499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.989499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.989499 (E_RNA) where: Base-Base interactions energy: -95.040 where: short stacking energy: -59.790 Base-Backbone interact. energy: -0.367 local terms energy: -90.581788 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -11.519 Dist. restrs. and SS energy: 0.000 (S_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: 293 Temperature: 1.150000 Total energy: -180.499927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.499927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.591201 (E_RNA) where: Base-Base interactions energy: -95.635 where: short stacking energy: -55.110 Base-Backbone interact. energy: -0.339 local terms energy: -84.616976 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -12.738 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: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -155.200314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.200314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.200314 (E_RNA) where: Base-Base interactions energy: -75.227 where: short stacking energy: -44.301 Base-Backbone interact. energy: -0.190 local terms energy: -79.783969 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -7.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -156.309806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.309806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.309806 (E_RNA) where: Base-Base interactions energy: -82.912 where: short stacking energy: -44.684 Base-Backbone interact. energy: -0.230 local terms energy: -73.167791 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -6.067 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: 9, replica: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -147.848671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.848671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.857841 (E_RNA) where: Base-Base interactions energy: -73.358 where: short stacking energy: -45.475 Base-Backbone interact. energy: -0.640 local terms energy: -73.860731 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -9.420 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: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -134.804666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.804666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.804666 (E_RNA) where: Base-Base interactions energy: -63.654 where: short stacking energy: -36.581 Base-Backbone interact. energy: 0.207 local terms energy: -71.357648 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -14.466 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -4.714 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: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -296.361148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.361148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.361148 (E_RNA) where: Base-Base interactions energy: -183.929 where: short stacking energy: -102.680 Base-Backbone interact. energy: -0.345 local terms energy: -112.086913 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -29.325 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: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -286.199052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.199052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.244925 (E_RNA) where: Base-Base interactions energy: -176.941 where: short stacking energy: -106.488 Base-Backbone interact. energy: -0.128 local terms energy: -109.176860 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -30.220 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: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -269.844366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.844366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.886354 (E_RNA) where: Base-Base interactions energy: -168.363 where: short stacking energy: -90.293 Base-Backbone interact. energy: 1.098 local terms energy: -102.621081 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -26.845 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: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -258.645417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.645417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.648602 (E_RNA) where: Base-Base interactions energy: -157.807 where: short stacking energy: -81.267 Base-Backbone interact. energy: -0.378 local terms energy: -100.463418 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -22.135 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: 294 Temperature: 1.100000 Total energy: -201.535057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.535057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.696572 (E_RNA) where: Base-Base interactions energy: -111.556 where: short stacking energy: -75.075 Base-Backbone interact. energy: -0.064 local terms energy: -90.077012 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -20.429 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: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -184.674922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.674922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.764533 (E_RNA) where: Base-Base interactions energy: -115.421 where: short stacking energy: -50.086 Base-Backbone interact. energy: -0.227 local terms energy: -69.117210 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -7.784 tors. eta vs tors. theta energy: -8.896 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: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -148.493608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.493608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.511213 (E_RNA) where: Base-Base interactions energy: -72.120 where: short stacking energy: -42.817 Base-Backbone interact. energy: -0.274 local terms energy: -76.117017 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -3.257 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: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -160.760664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.760664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.760664 (E_RNA) where: Base-Base interactions energy: -87.765 where: short stacking energy: -59.618 Base-Backbone interact. energy: -0.520 local terms energy: -72.475857 where: bonds (distance) C4'-P energy: -12.069 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -15.862 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -10.883 Dist. restrs. and SS energy: -0.000 (S_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: 294 Temperature: 1.300000 Total energy: -139.592634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.592634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.592634 (E_RNA) where: Base-Base interactions energy: -71.196 where: short stacking energy: -37.834 Base-Backbone interact. energy: 0.496 local terms energy: -68.892913 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -0.522 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: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -143.026466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.026466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.026466 (E_RNA) where: Base-Base interactions energy: -79.534 where: short stacking energy: -29.212 Base-Backbone interact. energy: -0.753 local terms energy: -62.739040 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -6.026 tors. eta vs tors. theta energy: -7.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -298.170465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.170465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.437956 (E_RNA) where: Base-Base interactions energy: -185.004 where: short stacking energy: -106.519 Base-Backbone interact. energy: -0.054 local terms energy: -113.379334 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -17.708 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -30.011 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: 2, replica: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -284.331035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.331035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.334569 (E_RNA) where: Base-Base interactions energy: -181.638 where: short stacking energy: -105.166 Base-Backbone interact. energy: -0.010 local terms energy: -102.687130 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -28.864 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: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -271.366553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.366553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.366553 (E_RNA) where: Base-Base interactions energy: -169.213 where: short stacking energy: -96.285 Base-Backbone interact. energy: -0.017 local terms energy: -102.136387 where: bonds (distance) C4'-P energy: -14.601 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -32.656 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: 4, replica: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -257.420945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.420945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.420945 (E_RNA) where: Base-Base interactions energy: -161.488 where: short stacking energy: -87.532 Base-Backbone interact. energy: 0.699 local terms energy: -96.632184 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -27.085 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: 5, replica: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -184.301413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.301413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.362836 (E_RNA) where: Base-Base interactions energy: -96.004 where: short stacking energy: -60.335 Base-Backbone interact. energy: 0.745 local terms energy: -89.103632 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -15.578 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: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -189.038670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.038670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.038670 (E_RNA) where: Base-Base interactions energy: -99.957 where: short stacking energy: -61.853 Base-Backbone interact. energy: -0.996 local terms energy: -88.085988 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -12.265 Dist. restrs. and SS energy: 0.000 (S_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: 295 Temperature: 1.200000 Total energy: -156.471114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.471114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.471114 (E_RNA) where: Base-Base interactions energy: -76.675 where: short stacking energy: -47.624 Base-Backbone interact. energy: 1.803 local terms energy: -81.599566 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -7.160 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: 8, replica: 8 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -161.294261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.294261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.364929 (E_RNA) where: Base-Base interactions energy: -87.025 where: short stacking energy: -47.022 Base-Backbone interact. energy: 0.010 local terms energy: -74.349344 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -6.264 tors. eta vs tors. theta energy: -9.564 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: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -148.565373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.565373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.954903 (E_RNA) where: Base-Base interactions energy: -75.759 where: short stacking energy: -45.289 Base-Backbone interact. energy: -0.255 local terms energy: -72.940771 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -15.210 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -10.481 Dist. restrs. and SS energy: 0.390 (S_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: 295 Temperature: 1.350000 Total energy: -144.388851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.388851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.600143 (E_RNA) where: Base-Base interactions energy: -78.269 where: short stacking energy: -47.219 Base-Backbone interact. energy: -0.391 local terms energy: -65.939755 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -10.798 flat angles P-C4'-P energy: -7.709 tors. eta vs tors. theta energy: -4.901 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: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -300.239391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.239391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.268298 (E_RNA) where: Base-Base interactions energy: -190.009 where: short stacking energy: -107.102 Base-Backbone interact. energy: -0.005 local terms energy: -110.254605 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -32.204 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: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -272.121824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.121824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.132445 (E_RNA) where: Base-Base interactions energy: -171.199 where: short stacking energy: -96.204 Base-Backbone interact. energy: -0.230 local terms energy: -100.703226 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -26.760 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: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -281.318641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.318641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.318641 (E_RNA) where: Base-Base interactions energy: -177.277 where: short stacking energy: -99.580 Base-Backbone interact. energy: -0.004 local terms energy: -104.037213 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -30.449 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: 4, replica: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -262.976246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.976246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.015270 (E_RNA) where: Base-Base interactions energy: -164.458 where: short stacking energy: -91.481 Base-Backbone interact. energy: 0.256 local terms energy: -98.812966 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -24.637 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: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -194.946916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.946916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.132325 (E_RNA) where: Base-Base interactions energy: -96.446 where: short stacking energy: -57.081 Base-Backbone interact. energy: -0.202 local terms energy: -98.484135 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -13.971 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: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -163.225833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.225833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.231262 (E_RNA) where: Base-Base interactions energy: -83.716 where: short stacking energy: -56.777 Base-Backbone interact. energy: -0.531 local terms energy: -78.984300 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -14.342 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: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -146.657394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.657394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.689523 (E_RNA) where: Base-Base interactions energy: -70.276 where: short stacking energy: -45.747 Base-Backbone interact. energy: -0.203 local terms energy: -76.210573 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -6.587 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: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -143.567749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.567749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.567749 (E_RNA) where: Base-Base interactions energy: -73.283 where: short stacking energy: -47.275 Base-Backbone interact. energy: -0.096 local terms energy: -70.188486 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -7.103 tors. eta vs tors. theta energy: -5.741 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: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -134.986552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.986552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.986552 (E_RNA) where: Base-Base interactions energy: -67.531 where: short stacking energy: -39.028 Base-Backbone interact. energy: -0.569 local terms energy: -66.885909 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -4.443 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: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -132.264329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.264329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.272956 (E_RNA) where: Base-Base interactions energy: -61.511 where: short stacking energy: -28.325 Base-Backbone interact. energy: -0.360 local terms energy: -70.401906 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: -1.202 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: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -311.035638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.035638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.035638 (E_RNA) where: Base-Base interactions energy: -198.242 where: short stacking energy: -110.798 Base-Backbone interact. energy: -0.032 local terms energy: -112.761483 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -32.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -300.463798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.463798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.463798 (E_RNA) where: Base-Base interactions energy: -191.508 where: short stacking energy: -107.955 Base-Backbone interact. energy: -0.483 local terms energy: -108.473307 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -31.937 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: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -257.840921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.840921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.075018 (E_RNA) where: Base-Base interactions energy: -154.826 where: short stacking energy: -78.609 Base-Backbone interact. energy: -0.010 local terms energy: -103.239127 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -24.509 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: 4, replica: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -258.052336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.052336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.058410 (E_RNA) where: Base-Base interactions energy: -157.948 where: short stacking energy: -89.721 Base-Backbone interact. energy: -0.044 local terms energy: -100.065923 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -23.419 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: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -185.488312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.488312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.510824 (E_RNA) where: Base-Base interactions energy: -109.022 where: short stacking energy: -67.984 Base-Backbone interact. energy: -0.123 local terms energy: -76.366050 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -8.150 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: 297 Temperature: 1.150000 Total energy: -166.812838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.812838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.512966 (E_RNA) where: Base-Base interactions energy: -84.461 where: short stacking energy: -66.304 Base-Backbone interact. energy: 0.577 local terms energy: -83.629723 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -13.663 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -175.017806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.017806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.151750 (E_RNA) where: Base-Base interactions energy: -102.113 where: short stacking energy: -65.492 Base-Backbone interact. energy: 0.438 local terms energy: -73.476367 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -8.256 tors. eta vs tors. theta energy: -8.675 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: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -152.636242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.636242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.721069 (E_RNA) where: Base-Base interactions energy: -79.670 where: short stacking energy: -48.653 Base-Backbone interact. energy: -0.123 local terms energy: -72.927876 where: bonds (distance) C4'-P energy: -13.989 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -9.170 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: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -147.637218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.637218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.663091 (E_RNA) where: Base-Base interactions energy: -76.287 where: short stacking energy: -45.024 Base-Backbone interact. energy: -0.635 local terms energy: -70.741414 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -5.415 tors. eta vs tors. theta energy: -8.183 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: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -147.984783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.984783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.984783 (E_RNA) where: Base-Base interactions energy: -82.751 where: short stacking energy: -42.747 Base-Backbone interact. energy: -0.337 local terms energy: -64.896374 where: bonds (distance) C4'-P energy: -8.651 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -6.568 tors. eta vs tors. theta energy: -10.641 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -298.329626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.329626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.361327 (E_RNA) where: Base-Base interactions energy: -187.818 where: short stacking energy: -98.471 Base-Backbone interact. energy: -0.011 local terms energy: -110.532372 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -30.026 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: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -288.742906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.742906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.802953 (E_RNA) where: Base-Base interactions energy: -181.899 where: short stacking energy: -98.684 Base-Backbone interact. energy: -0.080 local terms energy: -106.823393 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -27.328 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: 3, replica: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -285.530402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.530402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.608879 (E_RNA) where: Base-Base interactions energy: -174.921 where: short stacking energy: -103.169 Base-Backbone interact. energy: -0.017 local terms energy: -110.670733 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -26.597 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: 298 Temperature: 1.050000 Total energy: -268.690549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.690549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.741025 (E_RNA) where: Base-Base interactions energy: -161.636 where: short stacking energy: -89.742 Base-Backbone interact. energy: -0.004 local terms energy: -107.101513 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -26.358 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: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -192.235003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.235003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.275082 (E_RNA) where: Base-Base interactions energy: -109.586 where: short stacking energy: -53.045 Base-Backbone interact. energy: -0.117 local terms energy: -82.572007 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -8.551 tors. eta vs tors. theta energy: -16.339 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: 298 Temperature: 1.150000 Total energy: -178.551688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.551688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.582665 (E_RNA) where: Base-Base interactions energy: -100.462 where: short stacking energy: -56.974 Base-Backbone interact. energy: -0.122 local terms energy: -77.998057 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -12.632 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -14.887 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: 7, replica: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -148.041115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.041115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.055104 (E_RNA) where: Base-Base interactions energy: -69.620 where: short stacking energy: -40.312 Base-Backbone interact. energy: -0.188 local terms energy: -78.246779 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -9.425 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: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -154.694881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.694881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.694881 (E_RNA) where: Base-Base interactions energy: -74.356 where: short stacking energy: -46.450 Base-Backbone interact. energy: -0.053 local terms energy: -80.286686 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -6.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -154.537362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.537362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.767347 (E_RNA) where: Base-Base interactions energy: -84.478 where: short stacking energy: -41.276 Base-Backbone interact. energy: 0.712 local terms energy: -71.001366 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -9.139 flat angles P-C4'-P energy: -7.750 tors. eta vs tors. theta energy: -11.180 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: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -147.293558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.293558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.326725 (E_RNA) where: Base-Base interactions energy: -75.354 where: short stacking energy: -38.467 Base-Backbone interact. energy: -0.638 local terms energy: -71.335205 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -14.814 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -2.965 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: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -309.191055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.191055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.191055 (E_RNA) where: Base-Base interactions energy: -200.265 where: short stacking energy: -110.123 Base-Backbone interact. energy: -0.005 local terms energy: -108.921137 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -30.368 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: 2, replica: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -285.336170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.336170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.393371 (E_RNA) where: Base-Base interactions energy: -181.535 where: short stacking energy: -91.243 Base-Backbone interact. energy: -0.240 local terms energy: -103.618351 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -23.452 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: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -288.496729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.496729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.496729 (E_RNA) where: Base-Base interactions energy: -178.490 where: short stacking energy: -98.526 Base-Backbone interact. energy: -0.002 local terms energy: -110.004743 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -29.093 Dist. restrs. and SS energy: 0.000 (S_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: 299 Temperature: 1.050000 Total energy: -270.715288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.715288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.777385 (E_RNA) where: Base-Base interactions energy: -166.524 where: short stacking energy: -82.996 Base-Backbone interact. energy: -0.170 local terms energy: -104.083709 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -25.441 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: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -195.999656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.999656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.259008 (E_RNA) where: Base-Base interactions energy: -109.465 where: short stacking energy: -66.213 Base-Backbone interact. energy: -0.036 local terms energy: -86.758032 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -13.636 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -18.284 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: 6, replica: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -168.483199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.483199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.533643 (E_RNA) where: Base-Base interactions energy: -90.113 where: short stacking energy: -53.479 Base-Backbone interact. energy: -0.259 local terms energy: -78.161596 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -9.459 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: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -159.636131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.636131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.889519 (E_RNA) where: Base-Base interactions energy: -81.061 where: short stacking energy: -50.198 Base-Backbone interact. energy: -0.034 local terms energy: -78.794672 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -12.528 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: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -164.642771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.642771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.719279 (E_RNA) where: Base-Base interactions energy: -91.054 where: short stacking energy: -53.529 Base-Backbone interact. energy: -2.258 local terms energy: -71.407617 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -14.507 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -9.474 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: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -134.877970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.877970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.883323 (E_RNA) where: Base-Base interactions energy: -67.073 where: short stacking energy: -38.496 Base-Backbone interact. energy: -0.249 local terms energy: -67.561041 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -5.842 tors. eta vs tors. theta energy: -3.077 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: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -142.258949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.258949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.289853 (E_RNA) where: Base-Base interactions energy: -68.619 where: short stacking energy: -44.227 Base-Backbone interact. energy: 2.298 local terms energy: -75.968743 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -4.042 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: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -307.957206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.957206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.957206 (E_RNA) where: Base-Base interactions energy: -193.277 where: short stacking energy: -104.796 Base-Backbone interact. energy: -0.009 local terms energy: -114.670739 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -33.206 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: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -279.206592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.206592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.206592 (E_RNA) where: Base-Base interactions energy: -178.949 where: short stacking energy: -102.389 Base-Backbone interact. energy: -0.053 local terms energy: -100.204284 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -9.143 tors. eta vs tors. theta energy: -31.413 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: 3, replica: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -286.415185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.415185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.415185 (E_RNA) where: Base-Base interactions energy: -181.834 where: short stacking energy: -98.024 Base-Backbone interact. energy: -0.156 local terms energy: -104.425505 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -19.363 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -29.906 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: 4, replica: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -267.000554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.000554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.593875 (E_RNA) where: Base-Base interactions energy: -173.319 where: short stacking energy: -89.264 Base-Backbone interact. energy: -0.041 local terms energy: -94.233405 where: bonds (distance) C4'-P energy: -13.972 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -24.245 Dist. restrs. and SS energy: 0.593 (S_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: 300 Temperature: 1.100000 Total energy: -184.777655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.777655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.816131 (E_RNA) where: Base-Base interactions energy: -95.083 where: short stacking energy: -64.096 Base-Backbone interact. energy: -0.107 local terms energy: -89.626530 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -15.648 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: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -190.235318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.235318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.296112 (E_RNA) where: Base-Base interactions energy: -104.908 where: short stacking energy: -52.337 Base-Backbone interact. energy: -0.553 local terms energy: -84.836002 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: -10.272 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: 300 Temperature: 1.200000 Total energy: -167.064840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.064840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.064840 (E_RNA) where: Base-Base interactions energy: -91.016 where: short stacking energy: -47.316 Base-Backbone interact. energy: -1.341 local terms energy: -74.707597 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -6.491 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: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -152.786534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.786534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.092074 (E_RNA) where: Base-Base interactions energy: -92.798 where: short stacking energy: -51.293 Base-Backbone interact. energy: -0.192 local terms energy: -60.101696 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -5.552 tors. eta vs tors. theta energy: -5.008 Dist. restrs. and SS energy: 0.306 (S_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: 300 Temperature: 1.300000 Total energy: -138.086493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.086493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.103565 (E_RNA) where: Base-Base interactions energy: -70.816 where: short stacking energy: -38.761 Base-Backbone interact. energy: -0.285 local terms energy: -67.002389 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -17.766 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -5.709 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: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -139.425943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.425943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.425943 (E_RNA) where: Base-Base interactions energy: -75.030 where: short stacking energy: -45.633 Base-Backbone interact. energy: -0.126 local terms energy: -64.269688 where: bonds (distance) C4'-P energy: -12.779 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -13.340 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -10.077 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: 1, replica: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -298.585775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.585775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.585775 (E_RNA) where: Base-Base interactions energy: -188.557 where: short stacking energy: -106.172 Base-Backbone interact. energy: -0.002 local terms energy: -110.026635 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -27.645 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: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -300.409660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.409660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.693818 (E_RNA) where: Base-Base interactions energy: -186.041 where: short stacking energy: -100.841 Base-Backbone interact. energy: -0.592 local terms energy: -114.060832 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -30.064 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: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -269.061751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.061751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.106480 (E_RNA) where: Base-Base interactions energy: -167.182 where: short stacking energy: -93.367 Base-Backbone interact. energy: -0.009 local terms energy: -101.915546 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -25.724 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: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -273.509225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.509225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.509225 (E_RNA) where: Base-Base interactions energy: -169.451 where: short stacking energy: -93.331 Base-Backbone interact. energy: -0.020 local terms energy: -104.038999 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -25.585 Dist. restrs. and SS energy: 0.000 (S_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: 301 Temperature: 1.100000 Total energy: -177.076319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.076319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.076319 (E_RNA) where: Base-Base interactions energy: -90.293 where: short stacking energy: -46.926 Base-Backbone interact. energy: -0.227 local terms energy: -86.555791 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -13.167 flat angles P-C4'-P energy: -15.429 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: 6, replica: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -198.804094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.804094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.949172 (E_RNA) where: Base-Base interactions energy: -112.260 where: short stacking energy: -56.014 Base-Backbone interact. energy: 0.081 local terms energy: -86.770131 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -11.946 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: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -170.126186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.126186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.155743 (E_RNA) where: Base-Base interactions energy: -96.854 where: short stacking energy: -54.655 Base-Backbone interact. energy: -0.065 local terms energy: -73.235934 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -7.334 tors. eta vs tors. theta energy: -11.658 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: 301 Temperature: 1.250000 Total energy: -163.886931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.886931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.906482 (E_RNA) where: Base-Base interactions energy: -90.730 where: short stacking energy: -53.377 Base-Backbone interact. energy: -0.377 local terms energy: -72.799031 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -11.177 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -9.656 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: 301 Temperature: 1.300000 Total energy: -158.261072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.261072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.261072 (E_RNA) where: Base-Base interactions energy: -82.770 where: short stacking energy: -45.791 Base-Backbone interact. energy: 0.087 local terms energy: -75.577474 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -5.665 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -142.710920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.710920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.794845 (E_RNA) where: Base-Base interactions energy: -68.096 where: short stacking energy: -38.783 Base-Backbone interact. energy: 0.326 local terms energy: -75.025680 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: 0.570 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: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -300.774835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.774835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.774835 (E_RNA) where: Base-Base interactions energy: -191.421 where: short stacking energy: -107.754 Base-Backbone interact. energy: -0.027 local terms energy: -109.327311 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -29.672 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: 2, replica: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -288.167890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.167890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.250697 (E_RNA) where: Base-Base interactions energy: -185.596 where: short stacking energy: -101.375 Base-Backbone interact. energy: -0.026 local terms energy: -102.628951 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -27.520 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: 3, replica: 9 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -271.047796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.047796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.053501 (E_RNA) where: Base-Base interactions energy: -169.687 where: short stacking energy: -89.246 Base-Backbone interact. energy: -1.339 local terms energy: -100.026696 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -26.253 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: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -275.595464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.595464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.609990 (E_RNA) where: Base-Base interactions energy: -172.791 where: short stacking energy: -94.224 Base-Backbone interact. energy: -0.011 local terms energy: -102.807863 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -26.973 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: 302 Temperature: 1.100000 Total energy: -212.269923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.269923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.458458 (E_RNA) where: Base-Base interactions energy: -125.608 where: short stacking energy: -59.257 Base-Backbone interact. energy: -0.218 local terms energy: -86.632503 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -10.198 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: 6, replica: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -169.241325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.241325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.311856 (E_RNA) where: Base-Base interactions energy: -94.787 where: short stacking energy: -53.093 Base-Backbone interact. energy: -0.115 local terms energy: -74.409453 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -11.431 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: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -149.467305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.467305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.515691 (E_RNA) where: Base-Base interactions energy: -70.376 where: short stacking energy: -40.044 Base-Backbone interact. energy: -0.130 local terms energy: -79.009729 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -5.193 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: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -152.187650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.187650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.350429 (E_RNA) where: Base-Base interactions energy: -79.206 where: short stacking energy: -55.077 Base-Backbone interact. energy: 0.735 local terms energy: -73.878757 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -4.617 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: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -144.165000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.165000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.165000 (E_RNA) where: Base-Base interactions energy: -76.650 where: short stacking energy: -46.485 Base-Backbone interact. energy: -0.311 local terms energy: -67.204286 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -8.292 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -6.516 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: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -144.668580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.668580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.852018 (E_RNA) where: Base-Base interactions energy: -74.727 where: short stacking energy: -40.928 Base-Backbone interact. energy: -0.222 local terms energy: -69.902290 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -3.076 tors. eta vs tors. theta energy: -8.636 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: 1, replica: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -290.455239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.455239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.455239 (E_RNA) where: Base-Base interactions energy: -175.869 where: short stacking energy: -98.328 Base-Backbone interact. energy: -0.035 local terms energy: -114.551120 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -30.771 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: 2, replica: 9 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -282.749654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.749654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.749654 (E_RNA) where: Base-Base interactions energy: -173.766 where: short stacking energy: -100.234 Base-Backbone interact. energy: 0.029 local terms energy: -109.012151 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -26.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -269.564423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.564423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.573811 (E_RNA) where: Base-Base interactions energy: -170.030 where: short stacking energy: -95.765 Base-Backbone interact. energy: -0.077 local terms energy: -99.466770 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -25.375 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: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -259.012854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.012854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.384168 (E_RNA) where: Base-Base interactions energy: -159.118 where: short stacking energy: -85.072 Base-Backbone interact. energy: -0.066 local terms energy: -100.199303 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -27.019 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: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -240.682048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.682048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.682048 (E_RNA) where: Base-Base interactions energy: -146.159 where: short stacking energy: -71.702 Base-Backbone interact. energy: -0.138 local terms energy: -94.385168 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -22.505 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -20.986 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: 6, replica: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -171.874554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.874554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.878797 (E_RNA) where: Base-Base interactions energy: -100.345 where: short stacking energy: -66.452 Base-Backbone interact. energy: -0.120 local terms energy: -71.413985 where: bonds (distance) C4'-P energy: -14.432 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -9.151 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: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -171.418121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.418121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.513329 (E_RNA) where: Base-Base interactions energy: -87.250 where: short stacking energy: -60.688 Base-Backbone interact. energy: -0.018 local terms energy: -84.245111 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -14.738 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -14.994 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: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -152.034667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.034667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.034667 (E_RNA) where: Base-Base interactions energy: -89.331 where: short stacking energy: -53.296 Base-Backbone interact. energy: -0.290 local terms energy: -62.413039 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -12.876 flat angles P-C4'-P energy: -6.491 tors. eta vs tors. theta energy: -10.793 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: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -143.870407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.870407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.870407 (E_RNA) where: Base-Base interactions energy: -71.115 where: short stacking energy: -45.192 Base-Backbone interact. energy: -0.278 local terms energy: -72.477137 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -11.965 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: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -146.502915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.502915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.542931 (E_RNA) where: Base-Base interactions energy: -80.363 where: short stacking energy: -51.796 Base-Backbone interact. energy: -0.010 local terms energy: -66.169974 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -8.895 tors. eta vs tors. theta energy: -8.348 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: 9 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -294.475083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.475083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.482871 (E_RNA) where: Base-Base interactions energy: -188.665 where: short stacking energy: -105.842 Base-Backbone interact. energy: -0.108 local terms energy: -105.710496 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -25.548 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: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -293.189178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.189178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.198633 (E_RNA) where: Base-Base interactions energy: -188.765 where: short stacking energy: -105.425 Base-Backbone interact. energy: -0.004 local terms energy: -104.429588 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -30.062 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: 304 Temperature: 1.000000 Total energy: -280.443407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.443407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.476649 (E_RNA) where: Base-Base interactions energy: -173.944 where: short stacking energy: -96.826 Base-Backbone interact. energy: -0.004 local terms energy: -106.528579 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -32.015 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: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -276.523213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.523213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.554964 (E_RNA) where: Base-Base interactions energy: -175.801 where: short stacking energy: -96.942 Base-Backbone interact. energy: 0.069 local terms energy: -100.823087 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -27.978 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: 304 Temperature: 1.100000 Total energy: -253.936728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.936728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.966592 (E_RNA) where: Base-Base interactions energy: -159.870 where: short stacking energy: -87.893 Base-Backbone interact. energy: 1.155 local terms energy: -95.251702 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -21.348 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: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -164.207369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.207369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.207369 (E_RNA) where: Base-Base interactions energy: -86.653 where: short stacking energy: -53.245 Base-Backbone interact. energy: 1.301 local terms energy: -78.855808 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -6.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -150.632025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.632025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.772461 (E_RNA) where: Base-Base interactions energy: -72.171 where: short stacking energy: -36.563 Base-Backbone interact. energy: 0.425 local terms energy: -79.026436 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -1.690 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: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -162.136057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.136057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.173221 (E_RNA) where: Base-Base interactions energy: -84.881 where: short stacking energy: -46.869 Base-Backbone interact. energy: -0.038 local terms energy: -77.253919 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -18.017 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -12.540 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: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -150.590653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.590653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.673965 (E_RNA) where: Base-Base interactions energy: -74.951 where: short stacking energy: -45.214 Base-Backbone interact. energy: -0.168 local terms energy: -75.555096 where: bonds (distance) C4'-P energy: -12.659 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -8.285 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: 10, replica: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -131.648834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.648834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.695922 (E_RNA) where: Base-Base interactions energy: -75.589 where: short stacking energy: -36.035 Base-Backbone interact. energy: -0.303 local terms energy: -55.804744 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -7.761 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -0.733 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: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -290.668418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.668418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.718905 (E_RNA) where: Base-Base interactions energy: -185.942 where: short stacking energy: -108.302 Base-Backbone interact. energy: -0.019 local terms energy: -104.757968 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -30.298 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: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -281.197851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.197851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.197851 (E_RNA) where: Base-Base interactions energy: -176.918 where: short stacking energy: -106.139 Base-Backbone interact. energy: -0.183 local terms energy: -104.097364 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -30.041 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: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -283.285171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.285171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.285171 (E_RNA) where: Base-Base interactions energy: -172.134 where: short stacking energy: -100.530 Base-Backbone interact. energy: -0.340 local terms energy: -110.811334 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -30.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -239.803385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.803385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.804894 (E_RNA) where: Base-Base interactions energy: -153.519 where: short stacking energy: -84.938 Base-Backbone interact. energy: -0.122 local terms energy: -86.164209 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -12.295 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -23.100 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: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -244.363698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.363698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.382542 (E_RNA) where: Base-Base interactions energy: -158.248 where: short stacking energy: -83.727 Base-Backbone interact. energy: 0.926 local terms energy: -87.060798 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -13.291 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -21.840 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: 305 Temperature: 1.150000 Total energy: -170.503860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.503860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.546259 (E_RNA) where: Base-Base interactions energy: -87.985 where: short stacking energy: -48.806 Base-Backbone interact. energy: -0.338 local terms energy: -82.223952 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -10.179 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: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -168.818468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.818468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.889644 (E_RNA) where: Base-Base interactions energy: -93.802 where: short stacking energy: -60.310 Base-Backbone interact. energy: -0.356 local terms energy: -74.731007 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -7.640 tors. eta vs tors. theta energy: -11.615 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: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -154.070381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.070381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.080872 (E_RNA) where: Base-Base interactions energy: -78.486 where: short stacking energy: -43.396 Base-Backbone interact. energy: -0.089 local terms energy: -75.505233 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -9.784 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: 2 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -140.431780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.431780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.463736 (E_RNA) where: Base-Base interactions energy: -72.944 where: short stacking energy: -36.172 Base-Backbone interact. energy: -0.898 local terms energy: -66.620825 where: bonds (distance) C4'-P energy: -12.404 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: 0.541 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: 305 Temperature: 1.350000 Total energy: -138.031925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.031925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.031925 (E_RNA) where: Base-Base interactions energy: -72.533 where: short stacking energy: -42.445 Base-Backbone interact. energy: 0.144 local terms energy: -65.643845 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -14.906 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -7.910 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: 1, replica: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -286.329421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.329421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.330978 (E_RNA) where: Base-Base interactions energy: -179.094 where: short stacking energy: -106.547 Base-Backbone interact. energy: -0.015 local terms energy: -107.222471 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -31.861 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: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -283.942175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.942175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.962793 (E_RNA) where: Base-Base interactions energy: -181.768 where: short stacking energy: -100.009 Base-Backbone interact. energy: -0.062 local terms energy: -102.132424 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -30.353 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: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -282.633488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.633488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.639022 (E_RNA) where: Base-Base interactions energy: -178.272 where: short stacking energy: -96.697 Base-Backbone interact. energy: -0.039 local terms energy: -104.328284 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -29.284 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: 306 Temperature: 1.050000 Total energy: -244.960722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.960722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.991947 (E_RNA) where: Base-Base interactions energy: -150.864 where: short stacking energy: -78.755 Base-Backbone interact. energy: -0.017 local terms energy: -94.111376 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -20.414 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: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -268.857301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.857301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.857482 (E_RNA) where: Base-Base interactions energy: -171.239 where: short stacking energy: -88.872 Base-Backbone interact. energy: -0.100 local terms energy: -97.517813 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -25.632 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: 6, replica: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -171.595491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.595491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.595491 (E_RNA) where: Base-Base interactions energy: -93.721 where: short stacking energy: -64.266 Base-Backbone interact. energy: -0.105 local terms energy: -77.769147 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -15.436 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -14.195 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: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -151.314156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.314156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.345151 (E_RNA) where: Base-Base interactions energy: -85.002 where: short stacking energy: -39.053 Base-Backbone interact. energy: -0.271 local terms energy: -66.072182 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -17.660 flat angles P-C4'-P energy: -7.442 tors. eta vs tors. theta energy: -4.340 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: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -145.919478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.919478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.972616 (E_RNA) where: Base-Base interactions energy: -74.680 where: short stacking energy: -46.734 Base-Backbone interact. energy: -0.515 local terms energy: -70.777669 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -13.199 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -8.965 tors. eta vs tors. theta energy: -10.301 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: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -148.469535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.469535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.536450 (E_RNA) where: Base-Base interactions energy: -88.006 where: short stacking energy: -44.239 Base-Backbone interact. energy: -0.045 local terms energy: -60.485794 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -3.150 tors. eta vs tors. theta energy: -5.596 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: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -134.441968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.441968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.651543 (E_RNA) where: Base-Base interactions energy: -68.824 where: short stacking energy: -40.617 Base-Backbone interact. energy: -0.152 local terms energy: -65.675360 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -8.787 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -7.397 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: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -287.894127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.894127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.962217 (E_RNA) where: Base-Base interactions energy: -183.403 where: short stacking energy: -101.936 Base-Backbone interact. energy: -0.176 local terms energy: -104.383461 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -30.002 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: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -291.926568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.926568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.950277 (E_RNA) where: Base-Base interactions energy: -185.582 where: short stacking energy: -109.594 Base-Backbone interact. energy: -0.007 local terms energy: -106.361611 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -31.290 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: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -277.219430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.219430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.219430 (E_RNA) where: Base-Base interactions energy: -172.569 where: short stacking energy: -102.203 Base-Backbone interact. energy: -0.047 local terms energy: -104.603718 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -31.517 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: 4, replica: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -255.682561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.682561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.682561 (E_RNA) where: Base-Base interactions energy: -150.975 where: short stacking energy: -82.142 Base-Backbone interact. energy: -0.085 local terms energy: -104.622153 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -28.958 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: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -242.343844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.343844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.369457 (E_RNA) where: Base-Base interactions energy: -148.528 where: short stacking energy: -84.632 Base-Backbone interact. energy: -0.896 local terms energy: -92.945203 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -28.089 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: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -184.884767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.884767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.884767 (E_RNA) where: Base-Base interactions energy: -97.792 where: short stacking energy: -52.540 Base-Backbone interact. energy: -0.293 local terms energy: -86.799919 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -12.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -164.597945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.597945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.597945 (E_RNA) where: Base-Base interactions energy: -87.915 where: short stacking energy: -56.824 Base-Backbone interact. energy: -0.527 local terms energy: -76.155857 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -6.216 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: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -137.467141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.467141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.475151 (E_RNA) where: Base-Base interactions energy: -77.261 where: short stacking energy: -44.945 Base-Backbone interact. energy: -0.359 local terms energy: -59.855184 where: bonds (distance) C4'-P energy: -14.618 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -12.123 flat angles P-C4'-P energy: -6.394 tors. eta vs tors. theta energy: -5.177 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: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -147.303254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.303254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.330127 (E_RNA) where: Base-Base interactions energy: -73.859 where: short stacking energy: -42.825 Base-Backbone interact. energy: -0.304 local terms energy: -73.167011 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -4.521 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: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -143.370041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.370041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.370041 (E_RNA) where: Base-Base interactions energy: -88.564 where: short stacking energy: -39.521 Base-Backbone interact. energy: -0.181 local terms energy: -54.625685 where: bonds (distance) C4'-P energy: -13.032 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -5.218 tors. eta vs tors. theta energy: -2.445 Dist. restrs. and SS energy: 0.000 (S_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: 308 Temperature: 0.900000 Total energy: -303.374858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.374858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.375905 (E_RNA) where: Base-Base interactions energy: -195.758 where: short stacking energy: -110.816 Base-Backbone interact. energy: -0.035 local terms energy: -107.582715 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -30.577 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: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -274.808355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.808355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.847520 (E_RNA) where: Base-Base interactions energy: -167.168 where: short stacking energy: -95.910 Base-Backbone interact. energy: -0.109 local terms energy: -107.570540 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -28.298 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: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -274.451398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.451398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.508799 (E_RNA) where: Base-Base interactions energy: -161.919 where: short stacking energy: -83.454 Base-Backbone interact. energy: -0.289 local terms energy: -112.300507 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -28.358 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: 308 Temperature: 1.050000 Total energy: -264.436424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.436424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.455753 (E_RNA) where: Base-Base interactions energy: -163.207 where: short stacking energy: -88.125 Base-Backbone interact. energy: 0.151 local terms energy: -101.399976 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -26.546 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: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -250.060502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.060502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.102630 (E_RNA) where: Base-Base interactions energy: -154.341 where: short stacking energy: -83.270 Base-Backbone interact. energy: -0.258 local terms energy: -95.503626 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -15.901 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: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -160.995177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.995177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.995177 (E_RNA) where: Base-Base interactions energy: -82.628 where: short stacking energy: -57.204 Base-Backbone interact. energy: -0.044 local terms energy: -78.323075 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -9.635 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: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -154.414885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.414885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.414885 (E_RNA) where: Base-Base interactions energy: -79.483 where: short stacking energy: -46.335 Base-Backbone interact. energy: -0.676 local terms energy: -74.255652 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -14.457 flat angles P-C4'-P energy: -7.521 tors. eta vs tors. theta energy: -10.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -162.394821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.394821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.394821 (E_RNA) where: Base-Base interactions energy: -87.430 where: short stacking energy: -46.086 Base-Backbone interact. energy: -0.310 local terms energy: -74.654172 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -9.245 tors. eta vs tors. theta energy: -5.499 Dist. restrs. and SS energy: -0.000 (S_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: 308 Temperature: 1.300000 Total energy: -166.792806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.792806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.799237 (E_RNA) where: Base-Base interactions energy: -92.656 where: short stacking energy: -47.749 Base-Backbone interact. energy: -0.023 local terms energy: -74.119745 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -14.010 flat angles P-C4'-P energy: -5.052 tors. eta vs tors. theta energy: -12.486 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: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -135.959132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.959132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.959132 (E_RNA) where: Base-Base interactions energy: -65.489 where: short stacking energy: -30.930 Base-Backbone interact. energy: -0.152 local terms energy: -70.318657 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -2.977 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: 1, replica: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -294.408635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.408635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.408635 (E_RNA) where: Base-Base interactions energy: -183.498 where: short stacking energy: -100.200 Base-Backbone interact. energy: -0.071 local terms energy: -110.839492 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -28.498 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: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -286.544040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.544040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.550679 (E_RNA) where: Base-Base interactions energy: -182.939 where: short stacking energy: -97.190 Base-Backbone interact. energy: -0.009 local terms energy: -103.602926 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -27.884 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: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -265.064370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.064370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.232731 (E_RNA) where: Base-Base interactions energy: -157.751 where: short stacking energy: -81.446 Base-Backbone interact. energy: -0.089 local terms energy: -107.392942 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -27.849 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: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -263.632296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.632296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.648007 (E_RNA) where: Base-Base interactions energy: -164.711 where: short stacking energy: -83.607 Base-Backbone interact. energy: -0.026 local terms energy: -98.911444 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -23.726 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: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -256.288819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.288819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.343878 (E_RNA) where: Base-Base interactions energy: -166.731 where: short stacking energy: -91.502 Base-Backbone interact. energy: -0.298 local terms energy: -89.315296 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -8.187 tors. eta vs tors. theta energy: -24.252 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: 8 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -162.687014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.687014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.793254 (E_RNA) where: Base-Base interactions energy: -85.884 where: short stacking energy: -58.329 Base-Backbone interact. energy: -0.128 local terms energy: -76.781966 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: -10.108 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: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -166.363054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.363054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.363054 (E_RNA) where: Base-Base interactions energy: -84.247 where: short stacking energy: -37.805 Base-Backbone interact. energy: -0.116 local terms energy: -81.999810 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -7.747 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: 8, replica: 2 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -159.618756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.618756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.618756 (E_RNA) where: Base-Base interactions energy: -80.678 where: short stacking energy: -54.226 Base-Backbone interact. energy: 0.889 local terms energy: -79.829466 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: -10.286 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: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -139.805018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.805018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.155155 (E_RNA) where: Base-Base interactions energy: -73.004 where: short stacking energy: -42.382 Base-Backbone interact. energy: -0.143 local terms energy: -67.008558 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -13.802 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -7.484 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: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -147.083140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.083140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.326181 (E_RNA) where: Base-Base interactions energy: -81.248 where: short stacking energy: -46.631 Base-Backbone interact. energy: 1.432 local terms energy: -67.509817 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -5.526 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: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -301.923656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.923656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.923656 (E_RNA) where: Base-Base interactions energy: -190.405 where: short stacking energy: -104.741 Base-Backbone interact. energy: -0.015 local terms energy: -111.503634 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -33.397 Dist. restrs. and SS energy: 0.000 (S_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: 310 Temperature: 0.950000 Total energy: -290.479199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.479199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.640569 (E_RNA) where: Base-Base interactions energy: -180.590 where: short stacking energy: -110.634 Base-Backbone interact. energy: -0.028 local terms energy: -110.022015 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -33.953 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: 3, replica: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -260.617493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.617493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.848178 (E_RNA) where: Base-Base interactions energy: -159.750 where: short stacking energy: -84.781 Base-Backbone interact. energy: -0.100 local terms energy: -100.998807 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -24.522 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: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -245.730302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.730302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.770962 (E_RNA) where: Base-Base interactions energy: -153.811 where: short stacking energy: -85.810 Base-Backbone interact. energy: -0.073 local terms energy: -91.886988 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -20.081 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: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -249.032348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.032348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.032348 (E_RNA) where: Base-Base interactions energy: -150.118 where: short stacking energy: -76.613 Base-Backbone interact. energy: -0.095 local terms energy: -98.819237 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -24.212 Dist. restrs. and SS energy: 0.000 (S_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: -164.815514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.815514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.842340 (E_RNA) where: Base-Base interactions energy: -83.225 where: short stacking energy: -52.437 Base-Backbone interact. energy: 0.624 local terms energy: -82.240872 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -13.537 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: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -167.198981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.198981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.198981 (E_RNA) where: Base-Base interactions energy: -93.332 where: short stacking energy: -52.169 Base-Backbone interact. energy: -0.085 local terms energy: -73.781209 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -12.576 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -10.100 Dist. restrs. and SS energy: 0.000 (S_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: 310 Temperature: 1.250000 Total energy: -154.384818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.384818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.389374 (E_RNA) where: Base-Base interactions energy: -75.933 where: short stacking energy: -45.195 Base-Backbone interact. energy: -0.574 local terms energy: -77.882400 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -6.323 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: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -133.883661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.883661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.965963 (E_RNA) where: Base-Base interactions energy: -75.423 where: short stacking energy: -38.146 Base-Backbone interact. energy: -0.168 local terms energy: -58.375275 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -4.845 tors. eta vs tors. theta energy: -3.132 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: 310 Temperature: 1.350000 Total energy: -132.402454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.402454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.405904 (E_RNA) where: Base-Base interactions energy: -68.915 where: short stacking energy: -43.162 Base-Backbone interact. energy: -0.384 local terms energy: -63.107539 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -14.133 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: -4.085 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: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -309.064565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.064565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.071991 (E_RNA) where: Base-Base interactions energy: -195.820 where: short stacking energy: -112.749 Base-Backbone interact. energy: -0.038 local terms energy: -113.213842 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -30.782 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: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -281.212949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.212949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.212949 (E_RNA) where: Base-Base interactions energy: -182.367 where: short stacking energy: -101.366 Base-Backbone interact. energy: -0.029 local terms energy: -98.817191 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -27.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -255.480928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.480928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.480928 (E_RNA) where: Base-Base interactions energy: -157.480 where: short stacking energy: -75.802 Base-Backbone interact. energy: -0.135 local terms energy: -97.866437 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -7.712 tors. eta vs tors. theta energy: -23.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -274.392297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.392297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.461639 (E_RNA) where: Base-Base interactions energy: -172.920 where: short stacking energy: -98.419 Base-Backbone interact. energy: -0.274 local terms energy: -101.267811 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -29.031 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: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -264.672665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.672665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.718639 (E_RNA) where: Base-Base interactions energy: -161.417 where: short stacking energy: -86.650 Base-Backbone interact. energy: -0.025 local terms energy: -103.276777 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -25.612 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: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -187.534206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.534206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.582288 (E_RNA) where: Base-Base interactions energy: -101.779 where: short stacking energy: -61.963 Base-Backbone interact. energy: 0.195 local terms energy: -85.997552 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -14.332 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: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -171.292134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.292134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.305815 (E_RNA) where: Base-Base interactions energy: -88.643 where: short stacking energy: -51.368 Base-Backbone interact. energy: 0.486 local terms energy: -83.148546 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -13.271 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: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -147.212572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.212572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.212572 (E_RNA) where: Base-Base interactions energy: -72.727 where: short stacking energy: -52.457 Base-Backbone interact. energy: -0.339 local terms energy: -74.146516 where: bonds (distance) C4'-P energy: -13.292 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -9.482 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: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -173.050138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.050138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.050138 (E_RNA) where: Base-Base interactions energy: -104.577 where: short stacking energy: -53.484 Base-Backbone interact. energy: 0.580 local terms energy: -69.053500 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -12.582 flat angles P-C4'-P energy: -5.993 tors. eta vs tors. theta energy: -12.154 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: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -133.893438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.893438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.035409 (E_RNA) where: Base-Base interactions energy: -71.949 where: short stacking energy: -43.366 Base-Backbone interact. energy: -0.474 local terms energy: -61.613163 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -5.362 tors. eta vs tors. theta energy: -3.687 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: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -303.737299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.737299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.737299 (E_RNA) where: Base-Base interactions energy: -192.303 where: short stacking energy: -100.004 Base-Backbone interact. energy: -0.005 local terms energy: -111.428589 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -31.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -286.901183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.901183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.901183 (E_RNA) where: Base-Base interactions energy: -182.859 where: short stacking energy: -100.799 Base-Backbone interact. energy: -0.032 local terms energy: -104.010502 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -26.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -293.055692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.055692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.091293 (E_RNA) where: Base-Base interactions energy: -182.141 where: short stacking energy: -102.333 Base-Backbone interact. energy: -0.056 local terms energy: -110.894674 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -29.465 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: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -270.717254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.717254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.717254 (E_RNA) where: Base-Base interactions energy: -177.898 where: short stacking energy: -97.127 Base-Backbone interact. energy: -0.194 local terms energy: -92.625502 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -12.126 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -28.950 Dist. restrs. and SS energy: 0.000 (S_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: 312 Temperature: 1.100000 Total energy: -243.225663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.225663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.334425 (E_RNA) where: Base-Base interactions energy: -150.362 where: short stacking energy: -84.097 Base-Backbone interact. energy: -0.112 local terms energy: -92.860116 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -23.556 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: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -171.200319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.200319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.200319 (E_RNA) where: Base-Base interactions energy: -97.111 where: short stacking energy: -59.847 Base-Backbone interact. energy: -0.108 local terms energy: -73.980979 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -13.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -175.651547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.651547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.651547 (E_RNA) where: Base-Base interactions energy: -98.978 where: short stacking energy: -53.829 Base-Backbone interact. energy: -0.051 local terms energy: -76.622761 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: -14.108 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: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -150.393205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.393205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.393205 (E_RNA) where: Base-Base interactions energy: -72.595 where: short stacking energy: -45.751 Base-Backbone interact. energy: 1.380 local terms energy: -79.178514 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -9.847 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: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -137.759036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.759036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.776088 (E_RNA) where: Base-Base interactions energy: -72.517 where: short stacking energy: -42.498 Base-Backbone interact. energy: -0.400 local terms energy: -64.858353 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -13.541 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -3.690 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: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -143.006555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.006555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.033949 (E_RNA) where: Base-Base interactions energy: -76.621 where: short stacking energy: -40.534 Base-Backbone interact. energy: -0.541 local terms energy: -65.872105 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -1.352 tors. eta vs tors. theta energy: -4.102 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: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -292.413943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.413943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.474943 (E_RNA) where: Base-Base interactions energy: -187.065 where: short stacking energy: -107.294 Base-Backbone interact. energy: -0.394 local terms energy: -105.015692 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -29.583 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: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -283.304815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.304815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.358089 (E_RNA) where: Base-Base interactions energy: -176.071 where: short stacking energy: -98.488 Base-Backbone interact. energy: -0.089 local terms energy: -107.197327 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -29.349 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: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -270.057279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.057279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.094818 (E_RNA) where: Base-Base interactions energy: -167.556 where: short stacking energy: -91.670 Base-Backbone interact. energy: 1.103 local terms energy: -103.642377 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -26.528 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: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -263.361513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.361513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.361513 (E_RNA) where: Base-Base interactions energy: -167.590 where: short stacking energy: -89.942 Base-Backbone interact. energy: -0.047 local terms energy: -95.724349 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -23.979 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: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -255.584741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.584741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.584741 (E_RNA) where: Base-Base interactions energy: -163.778 where: short stacking energy: -87.858 Base-Backbone interact. energy: -0.111 local terms energy: -91.695631 where: bonds (distance) C4'-P energy: -10.701 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -22.767 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: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -206.417175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.417175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.417175 (E_RNA) where: Base-Base interactions energy: -113.845 where: short stacking energy: -74.914 Base-Backbone interact. energy: -0.582 local terms energy: -91.990603 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -19.196 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: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -156.858121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.858121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.198710 (E_RNA) where: Base-Base interactions energy: -87.724 where: short stacking energy: -53.933 Base-Backbone interact. energy: -0.128 local terms energy: -69.346340 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -11.805 flat angles C4'-P-C4' energy: -18.674 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -9.027 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: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -167.629841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.629841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.664155 (E_RNA) where: Base-Base interactions energy: -101.625 where: short stacking energy: -47.661 Base-Backbone interact. energy: -0.304 local terms energy: -65.734984 where: bonds (distance) C4'-P energy: -8.910 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -5.871 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: 313 Temperature: 1.300000 Total energy: -147.143783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.143783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.315954 (E_RNA) where: Base-Base interactions energy: -70.946 where: short stacking energy: -39.701 Base-Backbone interact. energy: -0.285 local terms energy: -76.084653 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -14.214 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -9.050 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: 10, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -138.373817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.373817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.683438 (E_RNA) where: Base-Base interactions energy: -65.889 where: short stacking energy: -40.875 Base-Backbone interact. energy: 2.819 local terms energy: -75.613543 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -7.885 tors. eta vs tors. theta energy: -8.705 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: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -291.161453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.161453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.161453 (E_RNA) where: Base-Base interactions energy: -184.925 where: short stacking energy: -106.892 Base-Backbone interact. energy: -0.006 local terms energy: -106.231325 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -31.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -280.166154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.166154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.191040 (E_RNA) where: Base-Base interactions energy: -173.232 where: short stacking energy: -99.153 Base-Backbone interact. energy: -0.160 local terms energy: -106.798984 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -29.852 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: 314 Temperature: 1.000000 Total energy: -280.758212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.758212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.758212 (E_RNA) where: Base-Base interactions energy: -176.458 where: short stacking energy: -101.528 Base-Backbone interact. energy: 0.641 local terms energy: -104.941012 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -28.213 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: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -265.901038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.901038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.923545 (E_RNA) where: Base-Base interactions energy: -157.183 where: short stacking energy: -85.314 Base-Backbone interact. energy: 0.380 local terms energy: -109.120430 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -28.257 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: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -250.173210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.173210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.178147 (E_RNA) where: Base-Base interactions energy: -144.532 where: short stacking energy: -74.427 Base-Backbone interact. energy: -0.105 local terms energy: -105.540899 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -24.087 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: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -181.375324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.375324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.424327 (E_RNA) where: Base-Base interactions energy: -94.800 where: short stacking energy: -50.964 Base-Backbone interact. energy: -0.199 local terms energy: -86.424957 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -13.714 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: 314 Temperature: 1.200000 Total energy: -168.891447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.891447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.927426 (E_RNA) where: Base-Base interactions energy: -94.715 where: short stacking energy: -57.303 Base-Backbone interact. energy: -0.473 local terms energy: -73.739606 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -16.166 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -11.115 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: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -152.329657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.329657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.337739 (E_RNA) where: Base-Base interactions energy: -82.708 where: short stacking energy: -50.789 Base-Backbone interact. energy: -0.559 local terms energy: -69.071505 where: bonds (distance) C4'-P energy: -11.767 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -6.914 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: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -162.388424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.388424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.391933 (E_RNA) where: Base-Base interactions energy: -91.021 where: short stacking energy: -52.153 Base-Backbone interact. energy: -1.814 local terms energy: -69.556886 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -10.798 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: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -122.646023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.646023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.646023 (E_RNA) where: Base-Base interactions energy: -68.408 where: short stacking energy: -38.971 Base-Backbone interact. energy: -0.328 local terms energy: -53.910012 where: bonds (distance) C4'-P energy: -10.440 bonds (distance) P-C4' energy: -13.893 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -3.389 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: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -282.813354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.813354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.813354 (E_RNA) where: Base-Base interactions energy: -180.494 where: short stacking energy: -95.904 Base-Backbone interact. energy: -0.049 local terms energy: -102.269779 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -16.494 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -25.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -279.949101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.949101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.949101 (E_RNA) where: Base-Base interactions energy: -175.410 where: short stacking energy: -97.935 Base-Backbone interact. energy: 0.106 local terms energy: -104.645033 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -29.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -266.856279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.856279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.865391 (E_RNA) where: Base-Base interactions energy: -167.002 where: short stacking energy: -95.203 Base-Backbone interact. energy: 4.834 local terms energy: -104.698065 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -19.434 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -25.144 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: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -273.352873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.352873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.352873 (E_RNA) where: Base-Base interactions energy: -172.804 where: short stacking energy: -93.318 Base-Backbone interact. energy: -0.037 local terms energy: -100.511862 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -28.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -252.317455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.317455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.323785 (E_RNA) where: Base-Base interactions energy: -164.363 where: short stacking energy: -85.461 Base-Backbone interact. energy: -0.113 local terms energy: -87.848316 where: bonds (distance) C4'-P energy: -9.544 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -21.620 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: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -189.386092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.386092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.404347 (E_RNA) where: Base-Base interactions energy: -99.045 where: short stacking energy: -62.545 Base-Backbone interact. energy: -0.127 local terms energy: -90.231848 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -16.235 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: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -181.040285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.040285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.040285 (E_RNA) where: Base-Base interactions energy: -99.445 where: short stacking energy: -57.023 Base-Backbone interact. energy: -1.097 local terms energy: -80.497406 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -11.898 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: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -152.963618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.963618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.167936 (E_RNA) where: Base-Base interactions energy: -84.513 where: short stacking energy: -43.378 Base-Backbone interact. energy: -0.119 local terms energy: -68.536243 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -15.416 flat angles P-C4'-P energy: -5.935 tors. eta vs tors. theta energy: -7.670 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: 9, replica: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -142.644327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.644327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.929671 (E_RNA) where: Base-Base interactions energy: -66.829 where: short stacking energy: -36.239 Base-Backbone interact. energy: -0.274 local terms energy: -75.826231 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -3.382 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: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -143.059524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.059524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.059524 (E_RNA) where: Base-Base interactions energy: -67.496 where: short stacking energy: -38.563 Base-Backbone interact. energy: 0.435 local terms energy: -75.998804 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -8.749 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: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -286.749034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.749034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.806800 (E_RNA) where: Base-Base interactions energy: -170.948 where: short stacking energy: -95.272 Base-Backbone interact. energy: -0.001 local terms energy: -115.858482 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -19.604 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -28.545 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: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -267.399116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.399116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.526833 (E_RNA) where: Base-Base interactions energy: -167.136 where: short stacking energy: -86.789 Base-Backbone interact. energy: -0.034 local terms energy: -100.356714 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -24.707 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: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -279.701376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.701376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.701376 (E_RNA) where: Base-Base interactions energy: -170.830 where: short stacking energy: -91.558 Base-Backbone interact. energy: -0.093 local terms energy: -108.777923 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -29.098 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: 4, replica: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -266.030337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.030337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.030337 (E_RNA) where: Base-Base interactions energy: -163.342 where: short stacking energy: -81.534 Base-Backbone interact. energy: -0.170 local terms energy: -102.517807 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -24.161 Dist. restrs. and SS energy: 0.000 (S_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: 316 Temperature: 1.100000 Total energy: -245.518548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.518548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.628624 (E_RNA) where: Base-Base interactions energy: -148.865 where: short stacking energy: -77.333 Base-Backbone interact. energy: -0.239 local terms energy: -96.524832 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -19.747 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: 316 Temperature: 1.150000 Total energy: -215.801546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.801546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.852674 (E_RNA) where: Base-Base interactions energy: -127.778 where: short stacking energy: -78.614 Base-Backbone interact. energy: -0.176 local terms energy: -87.899048 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -22.796 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: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -159.925724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.925724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.942118 (E_RNA) where: Base-Base interactions energy: -86.243 where: short stacking energy: -54.128 Base-Backbone interact. energy: 1.623 local terms energy: -75.321699 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -10.978 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: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -166.825326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.825326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.837255 (E_RNA) where: Base-Base interactions energy: -90.557 where: short stacking energy: -44.048 Base-Backbone interact. energy: -0.411 local terms energy: -75.870028 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -7.639 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: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -141.711957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.711957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.721945 (E_RNA) where: Base-Base interactions energy: -62.109 where: short stacking energy: -36.508 Base-Backbone interact. energy: -0.046 local terms energy: -79.566971 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -7.954 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: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -147.649922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.649922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.649922 (E_RNA) where: Base-Base interactions energy: -84.932 where: short stacking energy: -56.806 Base-Backbone interact. energy: -0.699 local terms energy: -62.018876 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -9.711 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -8.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -287.601506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.601506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.719886 (E_RNA) where: Base-Base interactions energy: -173.719 where: short stacking energy: -99.796 Base-Backbone interact. energy: -0.018 local terms energy: -113.981945 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -28.051 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: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -296.018727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.018727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.018727 (E_RNA) where: Base-Base interactions energy: -188.290 where: short stacking energy: -106.916 Base-Backbone interact. energy: -0.004 local terms energy: -107.725223 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -29.285 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: 3, replica: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -271.263247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.263247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.263247 (E_RNA) where: Base-Base interactions energy: -172.194 where: short stacking energy: -95.852 Base-Backbone interact. energy: -0.002 local terms energy: -99.067512 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -26.178 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: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -260.301330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.301330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.301330 (E_RNA) where: Base-Base interactions energy: -171.655 where: short stacking energy: -90.171 Base-Backbone interact. energy: 0.440 local terms energy: -89.086140 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -23.128 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: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -244.752991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.752991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.872838 (E_RNA) where: Base-Base interactions energy: -150.119 where: short stacking energy: -79.770 Base-Backbone interact. energy: -0.137 local terms energy: -94.616925 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -23.738 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: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -185.060186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.060186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.089961 (E_RNA) where: Base-Base interactions energy: -102.329 where: short stacking energy: -58.334 Base-Backbone interact. energy: -0.024 local terms energy: -82.736837 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -14.835 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: 317 Temperature: 1.200000 Total energy: -170.278957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.278957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.292038 (E_RNA) where: Base-Base interactions energy: -84.421 where: short stacking energy: -45.901 Base-Backbone interact. energy: -0.158 local terms energy: -85.712398 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -10.417 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: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -149.054672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.054672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.061656 (E_RNA) where: Base-Base interactions energy: -75.854 where: short stacking energy: -44.407 Base-Backbone interact. energy: -1.421 local terms energy: -71.786776 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -6.868 tors. eta vs tors. theta energy: -4.776 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: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -158.331483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.331483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.331483 (E_RNA) where: Base-Base interactions energy: -87.449 where: short stacking energy: -46.712 Base-Backbone interact. energy: 0.093 local terms energy: -70.975204 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -11.966 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -8.962 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: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -135.693611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.693611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.693611 (E_RNA) where: Base-Base interactions energy: -67.537 where: short stacking energy: -42.519 Base-Backbone interact. energy: -0.230 local terms energy: -67.926854 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -7.959 tors. eta vs tors. theta energy: -9.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -289.321324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.321324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.321324 (E_RNA) where: Base-Base interactions energy: -181.142 where: short stacking energy: -97.703 Base-Backbone interact. energy: -0.001 local terms energy: -108.178351 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -28.423 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: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -276.729381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.729381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.729381 (E_RNA) where: Base-Base interactions energy: -175.410 where: short stacking energy: -97.155 Base-Backbone interact. energy: 0.589 local terms energy: -101.908001 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -28.610 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: 3, replica: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -266.797836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.797836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.848867 (E_RNA) where: Base-Base interactions energy: -163.659 where: short stacking energy: -90.784 Base-Backbone interact. energy: 0.177 local terms energy: -103.367217 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -26.466 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: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -262.885547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.885547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.885547 (E_RNA) where: Base-Base interactions energy: -157.627 where: short stacking energy: -87.903 Base-Backbone interact. energy: -0.073 local terms energy: -105.185434 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -25.882 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: 5, replica: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -248.058910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.058910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.127577 (E_RNA) where: Base-Base interactions energy: -157.021 where: short stacking energy: -81.813 Base-Backbone interact. energy: -0.239 local terms energy: -90.867546 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -23.246 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: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -186.723843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.723843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.723843 (E_RNA) where: Base-Base interactions energy: -104.537 where: short stacking energy: -62.492 Base-Backbone interact. energy: -0.164 local terms energy: -82.022738 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -15.429 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -15.909 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: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -169.718280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.718280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.771082 (E_RNA) where: Base-Base interactions energy: -101.364 where: short stacking energy: -48.354 Base-Backbone interact. energy: -0.355 local terms energy: -68.051744 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -8.364 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: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -152.620019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.620019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.761850 (E_RNA) where: Base-Base interactions energy: -78.683 where: short stacking energy: -39.896 Base-Backbone interact. energy: 0.591 local terms energy: -74.668983 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -6.340 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: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -158.672025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.672025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.672025 (E_RNA) where: Base-Base interactions energy: -91.694 where: short stacking energy: -51.570 Base-Backbone interact. energy: -0.166 local terms energy: -66.811851 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -3.768 tors. eta vs tors. theta energy: -8.987 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -140.773240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.773240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.819988 (E_RNA) where: Base-Base interactions energy: -67.575 where: short stacking energy: -43.631 Base-Backbone interact. energy: -0.082 local terms energy: -73.163114 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -16.556 flat angles C4'-P-C4' energy: -16.621 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -7.692 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: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -294.657926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.657926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.657926 (E_RNA) where: Base-Base interactions energy: -183.898 where: short stacking energy: -105.687 Base-Backbone interact. energy: -0.031 local terms energy: -110.729606 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -30.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -267.967786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.967786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.967786 (E_RNA) where: Base-Base interactions energy: -173.811 where: short stacking energy: -93.830 Base-Backbone interact. energy: -0.246 local terms energy: -93.910438 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -5.408 tors. eta vs tors. theta energy: -24.855 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: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -273.369435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.369435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.428472 (E_RNA) where: Base-Base interactions energy: -163.502 where: short stacking energy: -96.271 Base-Backbone interact. energy: -0.008 local terms energy: -109.918027 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -29.241 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: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -252.371115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.371115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.438913 (E_RNA) where: Base-Base interactions energy: -165.022 where: short stacking energy: -78.772 Base-Backbone interact. energy: -0.179 local terms energy: -87.237749 where: bonds (distance) C4'-P energy: -13.284 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -22.708 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: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -249.234893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.234893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.234893 (E_RNA) where: Base-Base interactions energy: -150.607 where: short stacking energy: -74.859 Base-Backbone interact. energy: -0.078 local terms energy: -98.550059 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -21.302 Dist. restrs. and SS energy: 0.000 (S_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: 319 Temperature: 1.150000 Total energy: -220.138463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.138463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.138463 (E_RNA) where: Base-Base interactions energy: -132.364 where: short stacking energy: -75.486 Base-Backbone interact. energy: 0.734 local terms energy: -88.507996 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -16.105 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: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -179.456123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.456123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.470692 (E_RNA) where: Base-Base interactions energy: -97.902 where: short stacking energy: -61.398 Base-Backbone interact. energy: -0.535 local terms energy: -81.033408 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -13.280 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: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -162.028602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.028602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.162803 (E_RNA) where: Base-Base interactions energy: -92.101 where: short stacking energy: -50.922 Base-Backbone interact. energy: -0.235 local terms energy: -69.826586 where: bonds (distance) C4'-P energy: -11.894 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -11.039 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -10.081 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: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -151.914509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.914509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.914509 (E_RNA) where: Base-Base interactions energy: -99.184 where: short stacking energy: -54.788 Base-Backbone interact. energy: -0.254 local terms energy: -52.475865 where: bonds (distance) C4'-P energy: -13.563 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -13.938 flat angles P-C4'-P energy: 0.468 tors. eta vs tors. theta energy: -9.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -140.736602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.736602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.762941 (E_RNA) where: Base-Base interactions energy: -79.691 where: short stacking energy: -50.412 Base-Backbone interact. energy: -0.066 local terms energy: -61.005359 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -14.940 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -4.136 tors. eta vs tors. theta energy: -10.555 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: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -288.395113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.395113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.549236 (E_RNA) where: Base-Base interactions energy: -179.606 where: short stacking energy: -94.276 Base-Backbone interact. energy: -0.023 local terms energy: -108.919477 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -22.429 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -29.584 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: 2, replica: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -271.782143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.782143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.785777 (E_RNA) where: Base-Base interactions energy: -163.976 where: short stacking energy: -93.265 Base-Backbone interact. energy: 0.413 local terms energy: -108.222373 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -29.087 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: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -261.740865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.740865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.217399 (E_RNA) where: Base-Base interactions energy: -163.595 where: short stacking energy: -82.295 Base-Backbone interact. energy: 1.154 local terms energy: -99.775880 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -22.512 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: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -258.412930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.412930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.508116 (E_RNA) where: Base-Base interactions energy: -160.561 where: short stacking energy: -80.875 Base-Backbone interact. energy: -0.020 local terms energy: -97.926400 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -23.552 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: 5, replica: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -236.762441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.762441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.824706 (E_RNA) where: Base-Base interactions energy: -149.652 where: short stacking energy: -77.980 Base-Backbone interact. energy: -0.030 local terms energy: -87.141867 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -18.225 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -19.748 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: 320 Temperature: 1.150000 Total energy: -240.182762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.182762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.182762 (E_RNA) where: Base-Base interactions energy: -152.552 where: short stacking energy: -83.518 Base-Backbone interact. energy: 2.280 local terms energy: -89.910755 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -19.976 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: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -178.233630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.233630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.254769 (E_RNA) where: Base-Base interactions energy: -94.709 where: short stacking energy: -46.795 Base-Backbone interact. energy: -0.287 local terms energy: -83.258339 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -19.225 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -12.779 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: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -140.998077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.998077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.998077 (E_RNA) where: Base-Base interactions energy: -71.589 where: short stacking energy: -43.080 Base-Backbone interact. energy: -0.187 local terms energy: -69.221843 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -13.783 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -2.704 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: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -154.186180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.186180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.186180 (E_RNA) where: Base-Base interactions energy: -80.363 where: short stacking energy: -41.813 Base-Backbone interact. energy: 1.385 local terms energy: -75.208171 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -11.570 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -12.613 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: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -132.618563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.618563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.673788 (E_RNA) where: Base-Base interactions energy: -73.930 where: short stacking energy: -41.750 Base-Backbone interact. energy: 1.174 local terms energy: -59.917492 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: -4.391 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: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -284.936390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.936390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.953133 (E_RNA) where: Base-Base interactions energy: -175.867 where: short stacking energy: -101.086 Base-Backbone interact. energy: -0.141 local terms energy: -108.945602 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -28.275 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: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -273.346293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.346293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.544140 (E_RNA) where: Base-Base interactions energy: -173.525 where: short stacking energy: -89.547 Base-Backbone interact. energy: -0.201 local terms energy: -99.818578 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -26.268 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: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -290.090855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.090855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.090855 (E_RNA) where: Base-Base interactions energy: -183.959 where: short stacking energy: -105.905 Base-Backbone interact. energy: -0.006 local terms energy: -106.125649 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -32.924 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: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -244.311870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.311870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.584659 (E_RNA) where: Base-Base interactions energy: -145.656 where: short stacking energy: -78.674 Base-Backbone interact. energy: -0.062 local terms energy: -98.867165 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -22.689 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: 5, replica: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -255.852903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.852903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.884061 (E_RNA) where: Base-Base interactions energy: -151.659 where: short stacking energy: -71.447 Base-Backbone interact. energy: -0.049 local terms energy: -104.176633 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -21.756 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: 321 Temperature: 1.150000 Total energy: -244.786675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.786675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.786675 (E_RNA) where: Base-Base interactions energy: -156.004 where: short stacking energy: -85.680 Base-Backbone interact. energy: -0.510 local terms energy: -88.272901 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -23.603 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: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -186.872464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.872464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.872464 (E_RNA) where: Base-Base interactions energy: -117.419 where: short stacking energy: -55.514 Base-Backbone interact. energy: 0.160 local terms energy: -69.612938 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -9.599 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: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -143.289467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.289467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.337045 (E_RNA) where: Base-Base interactions energy: -78.376 where: short stacking energy: -45.539 Base-Backbone interact. energy: -0.495 local terms energy: -64.466934 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -1.633 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: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -162.652030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.652030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.812037 (E_RNA) where: Base-Base interactions energy: -94.386 where: short stacking energy: -30.514 Base-Backbone interact. energy: -1.159 local terms energy: -67.267140 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -11.440 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -4.763 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: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -163.149633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.149633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.155089 (E_RNA) where: Base-Base interactions energy: -83.373 where: short stacking energy: -42.645 Base-Backbone interact. energy: -0.307 local terms energy: -79.475098 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -10.180 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: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -279.128446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.128446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.138811 (E_RNA) where: Base-Base interactions energy: -177.631 where: short stacking energy: -97.533 Base-Backbone interact. energy: -0.309 local terms energy: -101.199399 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -24.756 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: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -272.510626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.510626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.582683 (E_RNA) where: Base-Base interactions energy: -175.290 where: short stacking energy: -96.599 Base-Backbone interact. energy: -0.172 local terms energy: -97.120897 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -24.605 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: 3, replica: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -269.841908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.841908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.841908 (E_RNA) where: Base-Base interactions energy: -167.605 where: short stacking energy: -85.616 Base-Backbone interact. energy: -0.034 local terms energy: -102.202587 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -26.380 Dist. restrs. and SS energy: 0.000 (S_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: 322 Temperature: 1.050000 Total energy: -256.580543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.580543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.588060 (E_RNA) where: Base-Base interactions energy: -160.579 where: short stacking energy: -96.017 Base-Backbone interact. energy: 0.919 local terms energy: -96.928707 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -26.703 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: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -262.012807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.012807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.012807 (E_RNA) where: Base-Base interactions energy: -165.796 where: short stacking energy: -89.556 Base-Backbone interact. energy: -0.126 local terms energy: -96.090545 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -21.782 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: 6, replica: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -243.121439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.121439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.254097 (E_RNA) where: Base-Base interactions energy: -147.137 where: short stacking energy: -83.960 Base-Backbone interact. energy: -0.095 local terms energy: -96.022199 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -21.739 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: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -210.813172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.813172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.813172 (E_RNA) where: Base-Base interactions energy: -125.794 where: short stacking energy: -70.386 Base-Backbone interact. energy: -0.223 local terms energy: -84.797136 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -14.827 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -17.182 Dist. restrs. and SS energy: 0.000 (S_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: 322 Temperature: 1.250000 Total energy: -142.214192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.214192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.779112 (E_RNA) where: Base-Base interactions energy: -73.160 where: short stacking energy: -32.887 Base-Backbone interact. energy: 0.000 local terms energy: -69.619465 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: 4.347 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -137.682287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.682287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.016727 (E_RNA) where: Base-Base interactions energy: -75.383 where: short stacking energy: -38.844 Base-Backbone interact. energy: -0.711 local terms energy: -61.922512 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -14.154 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -0.360 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -137.074200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.074200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.097635 (E_RNA) where: Base-Base interactions energy: -72.242 where: short stacking energy: -44.455 Base-Backbone interact. energy: -1.218 local terms energy: -63.637909 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: 0.340 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: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -295.641169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.641169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.756164 (E_RNA) where: Base-Base interactions energy: -186.953 where: short stacking energy: -113.494 Base-Backbone interact. energy: -0.022 local terms energy: -108.780546 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -30.487 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: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -278.570849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.570849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.581346 (E_RNA) where: Base-Base interactions energy: -171.956 where: short stacking energy: -95.813 Base-Backbone interact. energy: -0.449 local terms energy: -106.176340 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -26.311 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: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -275.057245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.057245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.057245 (E_RNA) where: Base-Base interactions energy: -170.151 where: short stacking energy: -97.628 Base-Backbone interact. energy: -0.396 local terms energy: -104.509840 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -23.996 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: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -264.266713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.266713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.273959 (E_RNA) where: Base-Base interactions energy: -160.143 where: short stacking energy: -90.050 Base-Backbone interact. energy: 0.334 local terms energy: -104.464555 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -27.596 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: 323 Temperature: 1.100000 Total energy: -264.569046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.569046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.569046 (E_RNA) where: Base-Base interactions energy: -172.728 where: short stacking energy: -96.072 Base-Backbone interact. energy: -0.029 local terms energy: -91.812626 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -7.436 tors. eta vs tors. theta energy: -22.183 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: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -201.176382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.176382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.193549 (E_RNA) where: Base-Base interactions energy: -111.435 where: short stacking energy: -62.693 Base-Backbone interact. energy: -0.203 local terms energy: -89.555769 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -20.806 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -12.027 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: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -209.879666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.879666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.879666 (E_RNA) where: Base-Base interactions energy: -129.117 where: short stacking energy: -53.380 Base-Backbone interact. energy: -0.206 local terms energy: -80.556991 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -11.412 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: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -157.845280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.845280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.938111 (E_RNA) where: Base-Base interactions energy: -87.836 where: short stacking energy: -40.124 Base-Backbone interact. energy: 0.719 local terms energy: -70.821507 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -0.779 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: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -146.913546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.913546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.026177 (E_RNA) where: Base-Base interactions energy: -79.635 where: short stacking energy: -42.305 Base-Backbone interact. energy: -0.205 local terms energy: -67.186178 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -4.882 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: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -130.937881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.937881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.966225 (E_RNA) where: Base-Base interactions energy: -69.670 where: short stacking energy: -35.717 Base-Backbone interact. energy: -0.304 local terms energy: -60.992884 where: bonds (distance) C4'-P energy: -10.798 bonds (distance) P-C4' energy: -15.332 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -2.500 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: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -282.621965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.621965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.696094 (E_RNA) where: Base-Base interactions energy: -176.240 where: short stacking energy: -94.072 Base-Backbone interact. energy: -0.026 local terms energy: -106.430728 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -29.229 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: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -272.506716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.506716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.506716 (E_RNA) where: Base-Base interactions energy: -170.102 where: short stacking energy: -88.225 Base-Backbone interact. energy: -0.087 local terms energy: -102.317881 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -26.013 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: 3, replica: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -265.675714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.675714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.675714 (E_RNA) where: Base-Base interactions energy: -167.060 where: short stacking energy: -91.358 Base-Backbone interact. energy: -0.471 local terms energy: -98.144737 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -24.650 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: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -259.590928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.590928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.687697 (E_RNA) where: Base-Base interactions energy: -152.744 where: short stacking energy: -85.352 Base-Backbone interact. energy: -0.302 local terms energy: -106.641092 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -29.157 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: 324 Temperature: 1.100000 Total energy: -256.380548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.380548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.425347 (E_RNA) where: Base-Base interactions energy: -158.643 where: short stacking energy: -81.095 Base-Backbone interact. energy: -0.181 local terms energy: -97.602102 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -26.186 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: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -205.367567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.367567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.656403 (E_RNA) where: Base-Base interactions energy: -119.020 where: short stacking energy: -60.369 Base-Backbone interact. energy: 3.317 local terms energy: -89.953709 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -15.458 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: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -236.684510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.684510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.685946 (E_RNA) where: Base-Base interactions energy: -134.261 where: short stacking energy: -71.048 Base-Backbone interact. energy: 1.488 local terms energy: -103.912851 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -26.212 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: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -151.496317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.496317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.730005 (E_RNA) where: Base-Base interactions energy: -73.337 where: short stacking energy: -51.206 Base-Backbone interact. energy: 0.472 local terms energy: -78.864581 where: bonds (distance) C4'-P energy: -11.698 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -9.058 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: 9, replica: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -144.234262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.234262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.254808 (E_RNA) where: Base-Base interactions energy: -71.389 where: short stacking energy: -37.879 Base-Backbone interact. energy: -0.213 local terms energy: -72.652615 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -9.184 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: -10.687 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: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -133.625491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.625491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.625491 (E_RNA) where: Base-Base interactions energy: -68.208 where: short stacking energy: -38.478 Base-Backbone interact. energy: -0.304 local terms energy: -65.113075 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: 0.581 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: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -290.882356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.882356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.882356 (E_RNA) where: Base-Base interactions energy: -182.448 where: short stacking energy: -100.572 Base-Backbone interact. energy: -0.107 local terms energy: -108.327366 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -26.691 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: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -275.713025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.713025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.750614 (E_RNA) where: Base-Base interactions energy: -166.240 where: short stacking energy: -93.062 Base-Backbone interact. energy: -0.004 local terms energy: -109.506625 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -30.391 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: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -266.639410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.639410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.754279 (E_RNA) where: Base-Base interactions energy: -161.820 where: short stacking energy: -93.101 Base-Backbone interact. energy: -0.003 local terms energy: -104.931209 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -28.396 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: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -270.172927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.172927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.241349 (E_RNA) where: Base-Base interactions energy: -170.114 where: short stacking energy: -90.706 Base-Backbone interact. energy: -0.173 local terms energy: -99.953938 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -26.812 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: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -267.940290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.940290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.984938 (E_RNA) where: Base-Base interactions energy: -165.929 where: short stacking energy: -88.231 Base-Backbone interact. energy: -0.017 local terms energy: -102.039715 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -26.926 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: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -257.405287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.405287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.405287 (E_RNA) where: Base-Base interactions energy: -163.429 where: short stacking energy: -82.172 Base-Backbone interact. energy: -0.450 local terms energy: -93.526206 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -23.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -203.612939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.612939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.642291 (E_RNA) where: Base-Base interactions energy: -123.623 where: short stacking energy: -70.080 Base-Backbone interact. energy: -0.115 local terms energy: -79.904161 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -4.357 tors. eta vs tors. theta energy: -15.055 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: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -146.045684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.045684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.213833 (E_RNA) where: Base-Base interactions energy: -74.199 where: short stacking energy: -43.658 Base-Backbone interact. energy: 0.564 local terms energy: -72.579242 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -4.814 tors. eta vs tors. theta energy: -5.834 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: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -136.547600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.547600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.559330 (E_RNA) where: Base-Base interactions energy: -63.324 where: short stacking energy: -39.541 Base-Backbone interact. energy: -0.139 local terms energy: -73.096948 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -5.237 tors. eta vs tors. theta energy: -6.500 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: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -142.894410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.894410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.894410 (E_RNA) where: Base-Base interactions energy: -71.928 where: short stacking energy: -39.315 Base-Backbone interact. energy: -0.231 local terms energy: -70.735048 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -12.130 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -5.459 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: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -292.661291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.661291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.825336 (E_RNA) where: Base-Base interactions energy: -186.876 where: short stacking energy: -110.044 Base-Backbone interact. energy: -0.009 local terms energy: -105.940794 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -33.488 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: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -278.599865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.599865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.599865 (E_RNA) where: Base-Base interactions energy: -178.358 where: short stacking energy: -95.388 Base-Backbone interact. energy: 2.272 local terms energy: -102.514277 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -26.017 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: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -282.022715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.022715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.143560 (E_RNA) where: Base-Base interactions energy: -170.339 where: short stacking energy: -100.844 Base-Backbone interact. energy: -0.016 local terms energy: -111.788013 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -29.340 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: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -253.310922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.310922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.310922 (E_RNA) where: Base-Base interactions energy: -162.973 where: short stacking energy: -86.903 Base-Backbone interact. energy: -0.125 local terms energy: -90.213204 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -19.393 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: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -269.971239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.971239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.202301 (E_RNA) where: Base-Base interactions energy: -162.665 where: short stacking energy: -93.229 Base-Backbone interact. energy: -0.049 local terms energy: -107.488084 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -29.323 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: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -258.994820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.994820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.003548 (E_RNA) where: Base-Base interactions energy: -164.785 where: short stacking energy: -88.512 Base-Backbone interact. energy: 1.866 local terms energy: -96.084716 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -27.467 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: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -151.760806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.760806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.790104 (E_RNA) where: Base-Base interactions energy: -78.160 where: short stacking energy: -45.113 Base-Backbone interact. energy: -0.432 local terms energy: -73.198706 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -2.410 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: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -158.174450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.174450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.252642 (E_RNA) where: Base-Base interactions energy: -79.508 where: short stacking energy: -52.461 Base-Backbone interact. energy: -0.105 local terms energy: -78.638971 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -14.268 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: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -168.052820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.052820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.052820 (E_RNA) where: Base-Base interactions energy: -94.647 where: short stacking energy: -55.362 Base-Backbone interact. energy: 0.749 local terms energy: -74.155536 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -6.235 tors. eta vs tors. theta energy: -8.270 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: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -145.470295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.470295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.470295 (E_RNA) where: Base-Base interactions energy: -79.379 where: short stacking energy: -42.072 Base-Backbone interact. energy: -0.772 local terms energy: -65.319366 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -3.219 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: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -294.636484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.636484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.636484 (E_RNA) where: Base-Base interactions energy: -189.140 where: short stacking energy: -103.532 Base-Backbone interact. energy: -0.071 local terms energy: -105.426207 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -29.221 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: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -288.669350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.669350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.758900 (E_RNA) where: Base-Base interactions energy: -177.756 where: short stacking energy: -95.672 Base-Backbone interact. energy: -0.102 local terms energy: -110.900826 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -27.179 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: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -275.848603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.848603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.848603 (E_RNA) where: Base-Base interactions energy: -173.076 where: short stacking energy: -91.883 Base-Backbone interact. energy: -0.214 local terms energy: -102.558447 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -25.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -251.722517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.722517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.732718 (E_RNA) where: Base-Base interactions energy: -153.870 where: short stacking energy: -78.978 Base-Backbone interact. energy: -0.048 local terms energy: -97.814501 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -19.366 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: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -258.263109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.263109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.269087 (E_RNA) where: Base-Base interactions energy: -161.838 where: short stacking energy: -89.455 Base-Backbone interact. energy: -0.109 local terms energy: -96.321715 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -25.978 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: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -248.070382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.070382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.070382 (E_RNA) where: Base-Base interactions energy: -155.465 where: short stacking energy: -87.640 Base-Backbone interact. energy: -0.379 local terms energy: -92.226326 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -23.386 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: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -181.138732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.138732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.282634 (E_RNA) where: Base-Base interactions energy: -117.876 where: short stacking energy: -63.878 Base-Backbone interact. energy: 2.300 local terms energy: -65.706005 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -13.868 flat angles C4'-P-C4' energy: -12.103 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -11.742 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: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -155.125690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.125690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.177418 (E_RNA) where: Base-Base interactions energy: -85.445 where: short stacking energy: -47.905 Base-Backbone interact. energy: 1.055 local terms energy: -70.787367 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -13.408 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -9.242 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: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -139.906510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.906510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.946208 (E_RNA) where: Base-Base interactions energy: -79.157 where: short stacking energy: -50.845 Base-Backbone interact. energy: 0.307 local terms energy: -61.095527 where: bonds (distance) C4'-P energy: -11.540 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -11.766 flat angles P-C4'-P energy: -7.317 tors. eta vs tors. theta energy: -5.178 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: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -129.175613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.175613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.246383 (E_RNA) where: Base-Base interactions energy: -58.231 where: short stacking energy: -40.073 Base-Backbone interact. energy: 1.422 local terms energy: -72.437585 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -7.003 tors. eta vs tors. theta energy: -4.867 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: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -292.408403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.408403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.426486 (E_RNA) where: Base-Base interactions energy: -191.483 where: short stacking energy: -106.957 Base-Backbone interact. energy: -0.048 local terms energy: -100.895339 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -26.112 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: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -292.240175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.240175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.240175 (E_RNA) where: Base-Base interactions energy: -186.992 where: short stacking energy: -107.055 Base-Backbone interact. energy: -0.030 local terms energy: -105.217975 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -30.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -268.762652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.762652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.094882 (E_RNA) where: Base-Base interactions energy: -167.156 where: short stacking energy: -91.490 Base-Backbone interact. energy: -0.006 local terms energy: -101.932810 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -27.884 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: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -277.052490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.052490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.053334 (E_RNA) where: Base-Base interactions energy: -177.383 where: short stacking energy: -92.791 Base-Backbone interact. energy: -0.015 local terms energy: -99.655576 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -27.356 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: 328 Temperature: 1.100000 Total energy: -257.343627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.343627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.343627 (E_RNA) where: Base-Base interactions energy: -151.221 where: short stacking energy: -87.869 Base-Backbone interact. energy: -0.249 local terms energy: -105.873309 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -28.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -254.003016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.003016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.302526 (E_RNA) where: Base-Base interactions energy: -155.832 where: short stacking energy: -83.891 Base-Backbone interact. energy: -0.160 local terms energy: -98.310271 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -25.482 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: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -181.492070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.492070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.571422 (E_RNA) where: Base-Base interactions energy: -104.358 where: short stacking energy: -57.334 Base-Backbone interact. energy: -0.117 local terms energy: -77.096474 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -9.870 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: 328 Temperature: 1.250000 Total energy: -148.706822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.706822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.715453 (E_RNA) where: Base-Base interactions energy: -82.342 where: short stacking energy: -47.817 Base-Backbone interact. energy: -0.090 local terms energy: -66.283929 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -12.184 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -5.771 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: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -134.308933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.308933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.308933 (E_RNA) where: Base-Base interactions energy: -84.750 where: short stacking energy: -47.974 Base-Backbone interact. energy: -0.415 local terms energy: -49.143817 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -9.564 flat angles C4'-P-C4' energy: -13.341 flat angles P-C4'-P energy: -6.689 tors. eta vs tors. theta energy: -2.979 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: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -139.766716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.766716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.766716 (E_RNA) where: Base-Base interactions energy: -82.233 where: short stacking energy: -32.341 Base-Backbone interact. energy: -0.163 local terms energy: -57.370857 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -14.555 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -0.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -289.798846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.798846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.798846 (E_RNA) where: Base-Base interactions energy: -173.319 where: short stacking energy: -101.678 Base-Backbone interact. energy: -0.002 local terms energy: -116.477275 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -30.407 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: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -286.832934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.832934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.185924 (E_RNA) where: Base-Base interactions energy: -177.145 where: short stacking energy: -99.724 Base-Backbone interact. energy: -0.002 local terms energy: -110.038855 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -25.319 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: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -286.666861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.666861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.666861 (E_RNA) where: Base-Base interactions energy: -178.488 where: short stacking energy: -103.484 Base-Backbone interact. energy: 0.074 local terms energy: -108.252198 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -27.383 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: 4, replica: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -280.732751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.732751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.732751 (E_RNA) where: Base-Base interactions energy: -173.536 where: short stacking energy: -90.915 Base-Backbone interact. energy: -0.001 local terms energy: -107.195858 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -26.632 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: 5, replica: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -256.421294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.421294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.432998 (E_RNA) where: Base-Base interactions energy: -154.237 where: short stacking energy: -84.804 Base-Backbone interact. energy: -0.019 local terms energy: -102.177093 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -27.349 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: 329 Temperature: 1.150000 Total energy: -235.190845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.190845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.638640 (E_RNA) where: Base-Base interactions energy: -138.308 where: short stacking energy: -73.739 Base-Backbone interact. energy: 1.054 local terms energy: -98.384558 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -20.881 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: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -176.625668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.625668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.625668 (E_RNA) where: Base-Base interactions energy: -96.645 where: short stacking energy: -47.861 Base-Backbone interact. energy: -0.227 local terms energy: -79.753333 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -10.161 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -147.947210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.947210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.947210 (E_RNA) where: Base-Base interactions energy: -77.884 where: short stacking energy: -47.535 Base-Backbone interact. energy: 3.090 local terms energy: -73.153473 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -7.393 tors. eta vs tors. theta energy: -4.786 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: 9, replica: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -148.945939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.945939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.291121 (E_RNA) where: Base-Base interactions energy: -77.109 where: short stacking energy: -46.301 Base-Backbone interact. energy: -0.303 local terms energy: -71.879527 where: bonds (distance) C4'-P energy: -10.852 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -4.379 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: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -140.826470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.826470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.850673 (E_RNA) where: Base-Base interactions energy: -71.628 where: short stacking energy: -49.926 Base-Backbone interact. energy: -0.366 local terms energy: -68.856381 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -7.233 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: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -285.668459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.668459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.668459 (E_RNA) where: Base-Base interactions energy: -176.539 where: short stacking energy: -93.416 Base-Backbone interact. energy: -0.000 local terms energy: -109.129370 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -28.846 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: 2, replica: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -273.162826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.162826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.216014 (E_RNA) where: Base-Base interactions energy: -165.296 where: short stacking energy: -91.868 Base-Backbone interact. energy: -0.150 local terms energy: -107.770500 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -28.976 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: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -262.115585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.115585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.167914 (E_RNA) where: Base-Base interactions energy: -164.146 where: short stacking energy: -90.403 Base-Backbone interact. energy: 0.451 local terms energy: -98.472407 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -23.871 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: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -264.282869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.282869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.307776 (E_RNA) where: Base-Base interactions energy: -154.496 where: short stacking energy: -76.727 Base-Backbone interact. energy: -0.458 local terms energy: -109.353481 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -21.531 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: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -248.373216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.373216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.388325 (E_RNA) where: Base-Base interactions energy: -152.895 where: short stacking energy: -75.490 Base-Backbone interact. energy: -0.214 local terms energy: -95.279101 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -19.305 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: 330 Temperature: 1.150000 Total energy: -235.912307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.912307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.912307 (E_RNA) where: Base-Base interactions energy: -138.397 where: short stacking energy: -68.010 Base-Backbone interact. energy: -0.009 local terms energy: -97.505955 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -23.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -161.729926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.729926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.806913 (E_RNA) where: Base-Base interactions energy: -93.025 where: short stacking energy: -56.884 Base-Backbone interact. energy: -0.095 local terms energy: -68.687570 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -7.818 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: 330 Temperature: 1.250000 Total energy: -173.796616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.796616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.899868 (E_RNA) where: Base-Base interactions energy: -100.596 where: short stacking energy: -49.475 Base-Backbone interact. energy: -0.381 local terms energy: -72.923120 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -9.318 tors. eta vs tors. theta energy: -5.824 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: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -157.555749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.555749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.555749 (E_RNA) where: Base-Base interactions energy: -78.385 where: short stacking energy: -42.140 Base-Backbone interact. energy: -0.137 local terms energy: -79.033305 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -17.010 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -9.185 tors. eta vs tors. theta energy: -8.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -140.988890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.988890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.988890 (E_RNA) where: Base-Base interactions energy: -69.819 where: short stacking energy: -38.826 Base-Backbone interact. energy: 0.455 local terms energy: -71.625562 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -1.622 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: 1, replica: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -299.567441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.567441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.589578 (E_RNA) where: Base-Base interactions energy: -191.237 where: short stacking energy: -109.154 Base-Backbone interact. energy: -0.006 local terms energy: -108.347185 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -29.010 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: 331 Temperature: 0.950000 Total energy: -289.563246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.563246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.576975 (E_RNA) where: Base-Base interactions energy: -179.880 where: short stacking energy: -103.333 Base-Backbone interact. energy: -0.036 local terms energy: -109.660963 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -26.890 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: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -262.188729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.188729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.188729 (E_RNA) where: Base-Base interactions energy: -164.604 where: short stacking energy: -85.844 Base-Backbone interact. energy: -0.003 local terms energy: -97.581708 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -26.241 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: 4, replica: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -255.095900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.095900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.095900 (E_RNA) where: Base-Base interactions energy: -158.650 where: short stacking energy: -82.455 Base-Backbone interact. energy: 0.065 local terms energy: -96.510419 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -21.703 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: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -253.223922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.223922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.223922 (E_RNA) where: Base-Base interactions energy: -151.894 where: short stacking energy: -77.099 Base-Backbone interact. energy: -0.063 local terms energy: -101.266637 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -22.374 Dist. restrs. and SS energy: 0.000 (S_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: 331 Temperature: 1.150000 Total energy: -230.986811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.986811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.998327 (E_RNA) where: Base-Base interactions energy: -143.782 where: short stacking energy: -67.627 Base-Backbone interact. energy: -0.337 local terms energy: -86.879300 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -17.339 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: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -159.981703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.981703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.988649 (E_RNA) where: Base-Base interactions energy: -84.279 where: short stacking energy: -52.756 Base-Backbone interact. energy: -0.741 local terms energy: -74.968305 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -12.616 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -7.425 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: 331 Temperature: 1.250000 Total energy: -164.230798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.230798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.245860 (E_RNA) where: Base-Base interactions energy: -87.387 where: short stacking energy: -52.295 Base-Backbone interact. energy: -1.167 local terms energy: -75.691721 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -6.848 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: 331 Temperature: 1.300000 Total energy: -172.703508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.703508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.757766 (E_RNA) where: Base-Base interactions energy: -103.650 where: short stacking energy: -52.023 Base-Backbone interact. energy: -0.294 local terms energy: -68.814506 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -3.459 tors. eta vs tors. theta energy: -8.016 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: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -113.604499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.604499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.984857 (E_RNA) where: Base-Base interactions energy: -57.415 where: short stacking energy: -37.049 Base-Backbone interact. energy: -0.021 local terms energy: -56.549377 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -12.985 flat angles P-C4'-P energy: -1.436 tors. eta vs tors. theta energy: -6.003 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: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -282.296848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.296848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.296848 (E_RNA) where: Base-Base interactions energy: -167.857 where: short stacking energy: -87.410 Base-Backbone interact. energy: -0.013 local terms energy: -114.427346 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -27.246 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: 2, replica: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -289.619493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.619493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.619493 (E_RNA) where: Base-Base interactions energy: -181.038 where: short stacking energy: -95.918 Base-Backbone interact. energy: -0.002 local terms energy: -108.579889 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -28.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -271.982723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.982723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.991293 (E_RNA) where: Base-Base interactions energy: -166.030 where: short stacking energy: -94.829 Base-Backbone interact. energy: -0.070 local terms energy: -105.891891 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -28.348 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: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -277.048112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.048112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.048112 (E_RNA) where: Base-Base interactions energy: -172.867 where: short stacking energy: -96.843 Base-Backbone interact. energy: -0.064 local terms energy: -104.117170 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -27.147 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: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -245.236831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.236831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.252632 (E_RNA) where: Base-Base interactions energy: -149.306 where: short stacking energy: -79.498 Base-Backbone interact. energy: -0.098 local terms energy: -95.848542 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -23.319 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: 332 Temperature: 1.150000 Total energy: -237.575787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.575787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.580421 (E_RNA) where: Base-Base interactions energy: -143.516 where: short stacking energy: -80.527 Base-Backbone interact. energy: -0.003 local terms energy: -94.061761 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -23.854 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: 332 Temperature: 1.200000 Total energy: -177.574680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.574680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.641955 (E_RNA) where: Base-Base interactions energy: -95.132 where: short stacking energy: -59.592 Base-Backbone interact. energy: -0.275 local terms energy: -82.235736 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -12.279 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: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -150.420157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.420157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.429947 (E_RNA) where: Base-Base interactions energy: -76.031 where: short stacking energy: -51.734 Base-Backbone interact. energy: -0.096 local terms energy: -74.303475 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -7.078 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: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -173.976790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.976790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.002092 (E_RNA) where: Base-Base interactions energy: -97.027 where: short stacking energy: -37.192 Base-Backbone interact. energy: -0.535 local terms energy: -76.440176 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -7.546 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: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -134.658682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.658682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.697231 (E_RNA) where: Base-Base interactions energy: -61.489 where: short stacking energy: -33.828 Base-Backbone interact. energy: 0.270 local terms energy: -73.478429 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -2.495 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: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -293.995477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.995477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.995477 (E_RNA) where: Base-Base interactions energy: -181.189 where: short stacking energy: -96.151 Base-Backbone interact. energy: -0.005 local terms energy: -112.801436 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -28.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -275.033255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.033255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.033255 (E_RNA) where: Base-Base interactions energy: -172.175 where: short stacking energy: -94.008 Base-Backbone interact. energy: -0.007 local terms energy: -102.851906 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -26.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -268.495472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.495472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.609380 (E_RNA) where: Base-Base interactions energy: -166.833 where: short stacking energy: -93.661 Base-Backbone interact. energy: -0.221 local terms energy: -101.555388 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -28.964 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: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -264.325406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.325406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.325406 (E_RNA) where: Base-Base interactions energy: -166.038 where: short stacking energy: -88.221 Base-Backbone interact. energy: -0.174 local terms energy: -98.112798 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -27.404 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: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -251.431494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.431494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.766773 (E_RNA) where: Base-Base interactions energy: -162.322 where: short stacking energy: -86.313 Base-Backbone interact. energy: -0.020 local terms energy: -89.424646 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -13.833 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -24.578 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -240.889833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.889833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.919273 (E_RNA) where: Base-Base interactions energy: -143.010 where: short stacking energy: -74.851 Base-Backbone interact. energy: -0.032 local terms energy: -97.877528 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -19.472 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: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -162.781121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.781121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.798860 (E_RNA) where: Base-Base interactions energy: -81.861 where: short stacking energy: -53.734 Base-Backbone interact. energy: -0.042 local terms energy: -80.896289 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -11.991 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: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -165.703790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.703790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.738442 (E_RNA) where: Base-Base interactions energy: -97.097 where: short stacking energy: -36.651 Base-Backbone interact. energy: -0.163 local terms energy: -68.478993 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -13.786 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: -2.239 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: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -144.545168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.545168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.730262 (E_RNA) where: Base-Base interactions energy: -68.979 where: short stacking energy: -42.143 Base-Backbone interact. energy: -0.235 local terms energy: -75.516106 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -7.261 tors. eta vs tors. theta energy: -6.711 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: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -140.887642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.887642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.972798 (E_RNA) where: Base-Base interactions energy: -73.682 where: short stacking energy: -46.434 Base-Backbone interact. energy: -0.138 local terms energy: -67.152098 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -7.230 tors. eta vs tors. theta energy: -10.936 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: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -283.486310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.486310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.486310 (E_RNA) where: Base-Base interactions energy: -181.536 where: short stacking energy: -101.090 Base-Backbone interact. energy: -0.017 local terms energy: -101.933210 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -27.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -283.753888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.753888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.753888 (E_RNA) where: Base-Base interactions energy: -175.736 where: short stacking energy: -100.122 Base-Backbone interact. energy: -0.042 local terms energy: -107.976865 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -28.930 Dist. restrs. and SS energy: 0.000 (S_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: -278.450874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.450874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.461161 (E_RNA) where: Base-Base interactions energy: -168.266 where: short stacking energy: -92.786 Base-Backbone interact. energy: 1.128 local terms energy: -111.322466 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -27.476 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: 334 Temperature: 1.050000 Total energy: -273.282702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.282702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.731300 (E_RNA) where: Base-Base interactions energy: -174.332 where: short stacking energy: -92.531 Base-Backbone interact. energy: -0.115 local terms energy: -99.284607 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -28.880 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: 5, replica: 7 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -257.541976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.541976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.551515 (E_RNA) where: Base-Base interactions energy: -162.870 where: short stacking energy: -88.868 Base-Backbone interact. energy: -0.014 local terms energy: -94.668025 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -30.902 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: 334 Temperature: 1.150000 Total energy: -247.298998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.298998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.423803 (E_RNA) where: Base-Base interactions energy: -157.048 where: short stacking energy: -88.764 Base-Backbone interact. energy: -0.011 local terms energy: -90.364976 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -22.614 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: 7, replica: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -173.396107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.396107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.420826 (E_RNA) where: Base-Base interactions energy: -98.572 where: short stacking energy: -63.060 Base-Backbone interact. energy: -0.070 local terms energy: -74.778772 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -9.694 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: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -146.706336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.706336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.830404 (E_RNA) where: Base-Base interactions energy: -85.698 where: short stacking energy: -52.170 Base-Backbone interact. energy: 0.879 local terms energy: -62.010693 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -13.681 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -5.830 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: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -176.988791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.988791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.048093 (E_RNA) where: Base-Base interactions energy: -91.294 where: short stacking energy: -51.398 Base-Backbone interact. energy: -0.144 local terms energy: -85.609660 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -14.271 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: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -151.348670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.348670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.350619 (E_RNA) where: Base-Base interactions energy: -73.856 where: short stacking energy: -38.626 Base-Backbone interact. energy: -0.232 local terms energy: -77.262713 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -5.059 tors. eta vs tors. theta energy: -5.042 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: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -293.678111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.678111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.704974 (E_RNA) where: Base-Base interactions energy: -179.120 where: short stacking energy: -106.635 Base-Backbone interact. energy: -0.004 local terms energy: -114.580885 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -30.275 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: 2, replica: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -283.309740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.309740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.340281 (E_RNA) where: Base-Base interactions energy: -174.261 where: short stacking energy: -94.216 Base-Backbone interact. energy: -0.087 local terms energy: -108.992648 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -27.474 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: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -274.143606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.143606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.241766 (E_RNA) where: Base-Base interactions energy: -170.010 where: short stacking energy: -95.085 Base-Backbone interact. energy: -0.015 local terms energy: -104.217506 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -27.911 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: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -263.416014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.416014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.475776 (E_RNA) where: Base-Base interactions energy: -155.176 where: short stacking energy: -83.021 Base-Backbone interact. energy: -0.141 local terms energy: -108.158449 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -25.549 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: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -250.779623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.779623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.850756 (E_RNA) where: Base-Base interactions energy: -166.756 where: short stacking energy: -91.892 Base-Backbone interact. energy: 0.261 local terms energy: -84.355453 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -11.248 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -23.051 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: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -240.706570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.706570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.719232 (E_RNA) where: Base-Base interactions energy: -153.916 where: short stacking energy: -67.117 Base-Backbone interact. energy: 0.243 local terms energy: -87.046697 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -20.051 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: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -155.785139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.785139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.853451 (E_RNA) where: Base-Base interactions energy: -86.487 where: short stacking energy: -48.157 Base-Backbone interact. energy: -1.202 local terms energy: -68.164197 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -0.683 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: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -167.362579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.362579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.362579 (E_RNA) where: Base-Base interactions energy: -87.760 where: short stacking energy: -50.275 Base-Backbone interact. energy: 0.253 local terms energy: -79.855219 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -15.733 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: 9, replica: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -145.908925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.908925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.969844 (E_RNA) where: Base-Base interactions energy: -77.350 where: short stacking energy: -47.240 Base-Backbone interact. energy: -0.088 local terms energy: -68.531791 where: bonds (distance) C4'-P energy: -10.039 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -12.968 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: 335 Temperature: 1.350000 Total energy: -130.459579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.459579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.612873 (E_RNA) where: Base-Base interactions energy: -66.107 where: short stacking energy: -41.453 Base-Backbone interact. energy: 0.245 local terms energy: -64.751209 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -6.227 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: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -285.828634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.828634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.829929 (E_RNA) where: Base-Base interactions energy: -179.924 where: short stacking energy: -97.067 Base-Backbone interact. energy: -0.005 local terms energy: -105.901576 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -25.803 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: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -294.095912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.095912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.171408 (E_RNA) where: Base-Base interactions energy: -191.820 where: short stacking energy: -104.726 Base-Backbone interact. energy: -0.004 local terms energy: -102.348167 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -31.433 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: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -266.925512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.925512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.011002 (E_RNA) where: Base-Base interactions energy: -171.317 where: short stacking energy: -94.261 Base-Backbone interact. energy: -0.010 local terms energy: -95.684506 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -24.960 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: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -262.379554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.379554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.379554 (E_RNA) where: Base-Base interactions energy: -167.095 where: short stacking energy: -90.204 Base-Backbone interact. energy: -0.101 local terms energy: -95.183405 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -23.635 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: 5, replica: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -269.875336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.875336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.896883 (E_RNA) where: Base-Base interactions energy: -165.964 where: short stacking energy: -96.036 Base-Backbone interact. energy: -0.136 local terms energy: -103.796011 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -30.662 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: 336 Temperature: 1.150000 Total energy: -240.681726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.681726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.681726 (E_RNA) where: Base-Base interactions energy: -148.920 where: short stacking energy: -70.444 Base-Backbone interact. energy: -0.506 local terms energy: -91.255857 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -20.410 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: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -166.827318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.827318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.907113 (E_RNA) where: Base-Base interactions energy: -84.030 where: short stacking energy: -50.540 Base-Backbone interact. energy: -0.283 local terms energy: -82.593646 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -12.259 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: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -148.569110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.569110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.590685 (E_RNA) where: Base-Base interactions energy: -73.024 where: short stacking energy: -43.114 Base-Backbone interact. energy: 0.139 local terms energy: -75.704977 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -8.112 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: 336 Temperature: 1.300000 Total energy: -162.297617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.297617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.297617 (E_RNA) where: Base-Base interactions energy: -83.457 where: short stacking energy: -42.268 Base-Backbone interact. energy: -0.294 local terms energy: -78.546188 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -11.546 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -17.424 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: 10, replica: 2 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -145.910858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.910858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.944163 (E_RNA) where: Base-Base interactions energy: -70.285 where: short stacking energy: -40.565 Base-Backbone interact. energy: -0.077 local terms energy: -75.581697 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -2.171 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: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -280.692519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.692519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.692519 (E_RNA) where: Base-Base interactions energy: -169.175 where: short stacking energy: -93.641 Base-Backbone interact. energy: -0.020 local terms energy: -111.497120 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -24.771 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: 2, replica: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -283.643263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.643263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.648077 (E_RNA) where: Base-Base interactions energy: -172.105 where: short stacking energy: -98.723 Base-Backbone interact. energy: -0.103 local terms energy: -111.439142 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -27.020 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: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -284.698390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.698390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.698390 (E_RNA) where: Base-Base interactions energy: -177.307 where: short stacking energy: -99.959 Base-Backbone interact. energy: -0.014 local terms energy: -107.376806 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -30.384 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: 4, replica: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -278.767101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.767101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.776360 (E_RNA) where: Base-Base interactions energy: -179.475 where: short stacking energy: -97.906 Base-Backbone interact. energy: -0.104 local terms energy: -99.197658 where: bonds (distance) C4'-P energy: -13.823 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -27.802 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: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -247.264326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.264326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.274076 (E_RNA) where: Base-Base interactions energy: -150.087 where: short stacking energy: -82.574 Base-Backbone interact. energy: 0.217 local terms energy: -97.403883 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -25.583 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: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -175.013277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.013277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.013277 (E_RNA) where: Base-Base interactions energy: -95.074 where: short stacking energy: -53.279 Base-Backbone interact. energy: -0.054 local terms energy: -79.885518 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -14.339 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -12.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -220.284517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.284517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.397416 (E_RNA) where: Base-Base interactions energy: -138.800 where: short stacking energy: -61.582 Base-Backbone interact. energy: 0.223 local terms energy: -81.820852 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -16.527 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -8.103 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: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -159.326801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.326801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.424390 (E_RNA) where: Base-Base interactions energy: -85.926 where: short stacking energy: -50.738 Base-Backbone interact. energy: -0.250 local terms energy: -73.248082 where: bonds (distance) C4'-P energy: -10.785 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -11.648 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: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -155.541859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.541859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.587024 (E_RNA) where: Base-Base interactions energy: -76.705 where: short stacking energy: -48.384 Base-Backbone interact. energy: -0.238 local terms energy: -78.644032 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -9.099 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: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -141.463322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.463322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.478095 (E_RNA) where: Base-Base interactions energy: -76.078 where: short stacking energy: -43.542 Base-Backbone interact. energy: -0.615 local terms energy: -64.785002 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -6.471 tors. eta vs tors. theta energy: -6.539 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: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -289.533350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.533350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.594632 (E_RNA) where: Base-Base interactions energy: -183.315 where: short stacking energy: -96.568 Base-Backbone interact. energy: -0.009 local terms energy: -106.270685 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -30.337 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: 338 Temperature: 0.950000 Total energy: -273.739100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.739100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.739100 (E_RNA) where: Base-Base interactions energy: -168.637 where: short stacking energy: -91.667 Base-Backbone interact. energy: -0.181 local terms energy: -104.921260 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -27.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -274.689665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.689665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.693346 (E_RNA) where: Base-Base interactions energy: -165.901 where: short stacking energy: -88.949 Base-Backbone interact. energy: 0.235 local terms energy: -109.027870 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -30.242 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: 5 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -265.160694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.160694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.207630 (E_RNA) where: Base-Base interactions energy: -163.821 where: short stacking energy: -85.855 Base-Backbone interact. energy: -0.081 local terms energy: -101.305763 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -26.069 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: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -245.485628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.485628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.485628 (E_RNA) where: Base-Base interactions energy: -147.391 where: short stacking energy: -73.309 Base-Backbone interact. energy: -0.041 local terms energy: -98.053512 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -16.794 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: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -177.905379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.905379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.906910 (E_RNA) where: Base-Base interactions energy: -92.631 where: short stacking energy: -58.084 Base-Backbone interact. energy: 2.586 local terms energy: -87.861706 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -10.075 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: 338 Temperature: 1.200000 Total energy: -198.561545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.561545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.561545 (E_RNA) where: Base-Base interactions energy: -109.866 where: short stacking energy: -64.743 Base-Backbone interact. energy: 1.437 local terms energy: -90.132647 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -23.741 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: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -135.969995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.969995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.969995 (E_RNA) where: Base-Base interactions energy: -69.810 where: short stacking energy: -41.659 Base-Backbone interact. energy: -0.166 local terms energy: -65.994187 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -0.577 Dist. restrs. and SS energy: -0.000 (S_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: -149.249147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.249147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.305145 (E_RNA) where: Base-Base interactions energy: -76.290 where: short stacking energy: -49.325 Base-Backbone interact. energy: -0.110 local terms energy: -72.905189 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -7.165 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: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -137.936229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.936229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.936229 (E_RNA) where: Base-Base interactions energy: -62.938 where: short stacking energy: -42.910 Base-Backbone interact. energy: -1.210 local terms energy: -73.787625 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: -8.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -291.525926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.525926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.525926 (E_RNA) where: Base-Base interactions energy: -187.296 where: short stacking energy: -109.865 Base-Backbone interact. energy: -0.009 local terms energy: -104.220971 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -29.776 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: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -271.120488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.120488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.137409 (E_RNA) where: Base-Base interactions energy: -171.302 where: short stacking energy: -92.203 Base-Backbone interact. energy: -0.025 local terms energy: -99.809907 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -24.070 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: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -272.102947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.102947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.155577 (E_RNA) where: Base-Base interactions energy: -170.143 where: short stacking energy: -95.657 Base-Backbone interact. energy: -0.188 local terms energy: -101.824685 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -13.972 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -31.213 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: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -270.006395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.006395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.006395 (E_RNA) where: Base-Base interactions energy: -162.688 where: short stacking energy: -87.711 Base-Backbone interact. energy: -0.020 local terms energy: -107.298349 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -27.447 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: 5, replica: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -261.818178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.818178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.853406 (E_RNA) where: Base-Base interactions energy: -158.594 where: short stacking energy: -87.214 Base-Backbone interact. energy: -0.724 local terms energy: -102.535372 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -27.442 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: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -194.301784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.301784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.301784 (E_RNA) where: Base-Base interactions energy: -112.819 where: short stacking energy: -60.875 Base-Backbone interact. energy: -0.173 local terms energy: -81.309158 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -8.860 tors. eta vs tors. theta energy: -19.855 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: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -164.728834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.728834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.728834 (E_RNA) where: Base-Base interactions energy: -85.143 where: short stacking energy: -52.230 Base-Backbone interact. energy: -0.645 local terms energy: -78.941496 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -9.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -154.346026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.346026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.346026 (E_RNA) where: Base-Base interactions energy: -86.969 where: short stacking energy: -42.778 Base-Backbone interact. energy: -0.602 local terms energy: -66.775234 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: 1.182 Dist. restrs. and SS energy: -0.000 (S_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: 339 Temperature: 1.300000 Total energy: -158.291658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.291658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.296689 (E_RNA) where: Base-Base interactions energy: -83.841 where: short stacking energy: -49.669 Base-Backbone interact. energy: -0.049 local terms energy: -74.406767 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -7.517 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: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -138.659298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.659298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.659298 (E_RNA) where: Base-Base interactions energy: -77.656 where: short stacking energy: -39.816 Base-Backbone interact. energy: 0.280 local terms energy: -61.282798 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: 1.552 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: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -296.121197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.121197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.121197 (E_RNA) where: Base-Base interactions energy: -184.221 where: short stacking energy: -99.558 Base-Backbone interact. energy: -0.000 local terms energy: -111.899785 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -20.887 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -32.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -282.065328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.065328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.413200 (E_RNA) where: Base-Base interactions energy: -175.802 where: short stacking energy: -90.112 Base-Backbone interact. energy: 0.121 local terms energy: -106.732476 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -29.698 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: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -280.462990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.462990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.476269 (E_RNA) where: Base-Base interactions energy: -167.585 where: short stacking energy: -88.035 Base-Backbone interact. energy: -0.171 local terms energy: -112.719905 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -24.750 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: 8 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -265.784884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.784884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.784884 (E_RNA) where: Base-Base interactions energy: -163.353 where: short stacking energy: -88.663 Base-Backbone interact. energy: -0.080 local terms energy: -102.351493 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -25.936 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: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -264.154536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.154536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.154536 (E_RNA) where: Base-Base interactions energy: -166.987 where: short stacking energy: -97.329 Base-Backbone interact. energy: -0.001 local terms energy: -97.166225 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -26.068 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: 6, replica: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -188.076689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.076689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.077878 (E_RNA) where: Base-Base interactions energy: -105.851 where: short stacking energy: -71.487 Base-Backbone interact. energy: -0.023 local terms energy: -82.203988 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -14.185 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -21.967 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: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -170.675851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.675851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.745070 (E_RNA) where: Base-Base interactions energy: -97.743 where: short stacking energy: -58.477 Base-Backbone interact. energy: -0.784 local terms energy: -72.218207 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -15.633 flat angles C4'-P-C4' energy: -20.013 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -9.128 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: 340 Temperature: 1.250000 Total energy: -170.694655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.694655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.725548 (E_RNA) where: Base-Base interactions energy: -94.990 where: short stacking energy: -53.719 Base-Backbone interact. energy: -0.055 local terms energy: -75.680124 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -7.208 tors. eta vs tors. theta energy: -6.567 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: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -150.882416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.882416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.927064 (E_RNA) where: Base-Base interactions energy: -76.837 where: short stacking energy: -39.170 Base-Backbone interact. energy: -0.288 local terms energy: -73.801691 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -6.034 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: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -140.598003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.598003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.909394 (E_RNA) where: Base-Base interactions energy: -71.015 where: short stacking energy: -34.528 Base-Backbone interact. energy: 1.186 local terms energy: -71.079982 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -3.675 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: 1, replica: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -278.157956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.157956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.181675 (E_RNA) where: Base-Base interactions energy: -172.241 where: short stacking energy: -90.272 Base-Backbone interact. energy: -0.010 local terms energy: -105.930404 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -28.671 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: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -277.386963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.386963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.386963 (E_RNA) where: Base-Base interactions energy: -174.634 where: short stacking energy: -94.163 Base-Backbone interact. energy: -0.057 local terms energy: -102.696747 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -29.758 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: 3, replica: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -279.573561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.573561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.647014 (E_RNA) where: Base-Base interactions energy: -171.845 where: short stacking energy: -92.773 Base-Backbone interact. energy: 0.098 local terms energy: -107.900480 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -27.361 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: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -278.176128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.176128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.278999 (E_RNA) where: Base-Base interactions energy: -166.272 where: short stacking energy: -93.573 Base-Backbone interact. energy: -0.003 local terms energy: -112.003956 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -30.983 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: 8 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -260.112972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.112972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.112972 (E_RNA) where: Base-Base interactions energy: -155.077 where: short stacking energy: -77.309 Base-Backbone interact. energy: -0.041 local terms energy: -104.995615 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -26.066 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: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -216.545224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.545224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.545224 (E_RNA) where: Base-Base interactions energy: -120.388 where: short stacking energy: -59.849 Base-Backbone interact. energy: -0.053 local terms energy: -96.104236 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -19.505 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -189.162727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.162727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.162727 (E_RNA) where: Base-Base interactions energy: -106.681 where: short stacking energy: -69.854 Base-Backbone interact. energy: -0.085 local terms energy: -82.396341 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -19.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -175.753126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.753126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.757544 (E_RNA) where: Base-Base interactions energy: -102.698 where: short stacking energy: -70.441 Base-Backbone interact. energy: -0.016 local terms energy: -73.044226 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -10.699 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -15.705 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: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -149.779119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.779119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.779119 (E_RNA) where: Base-Base interactions energy: -82.276 where: short stacking energy: -52.791 Base-Backbone interact. energy: -0.195 local terms energy: -67.308279 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -8.919 tors. eta vs tors. theta energy: -7.905 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: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -148.359563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.359563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.359563 (E_RNA) where: Base-Base interactions energy: -65.916 where: short stacking energy: -39.208 Base-Backbone interact. energy: 0.060 local terms energy: -82.503619 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -4.621 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: 1, replica: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -306.012312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.012312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.101985 (E_RNA) where: Base-Base interactions energy: -198.143 where: short stacking energy: -101.981 Base-Backbone interact. energy: -0.122 local terms energy: -107.837353 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -30.976 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: 9 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -281.640931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.640931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.640931 (E_RNA) where: Base-Base interactions energy: -174.215 where: short stacking energy: -90.076 Base-Backbone interact. energy: -0.294 local terms energy: -107.131856 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -21.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -267.425571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.425571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.425571 (E_RNA) where: Base-Base interactions energy: -163.036 where: short stacking energy: -94.653 Base-Backbone interact. energy: -0.101 local terms energy: -104.288908 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -7.752 tors. eta vs tors. theta energy: -30.245 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: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -254.330931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.330931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.337104 (E_RNA) where: Base-Base interactions energy: -161.148 where: short stacking energy: -79.600 Base-Backbone interact. energy: -0.191 local terms energy: -92.998394 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -7.841 tors. eta vs tors. theta energy: -21.217 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: 342 Temperature: 1.100000 Total energy: -251.834830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.834830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.839128 (E_RNA) where: Base-Base interactions energy: -152.654 where: short stacking energy: -74.077 Base-Backbone interact. energy: -0.264 local terms energy: -98.921372 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -21.725 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: 342 Temperature: 1.150000 Total energy: -210.269272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.269272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.291252 (E_RNA) where: Base-Base interactions energy: -127.045 where: short stacking energy: -72.149 Base-Backbone interact. energy: -0.354 local terms energy: -82.892284 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -14.752 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: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -162.000007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.000007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.068067 (E_RNA) where: Base-Base interactions energy: -89.480 where: short stacking energy: -45.131 Base-Backbone interact. energy: -0.145 local terms energy: -72.442902 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -4.743 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: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -171.417372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.417372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.417372 (E_RNA) where: Base-Base interactions energy: -90.154 where: short stacking energy: -63.469 Base-Backbone interact. energy: -0.724 local terms energy: -80.540121 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -12.932 Dist. restrs. and SS energy: 0.000 (S_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: 342 Temperature: 1.300000 Total energy: -141.978923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.978923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.978923 (E_RNA) where: Base-Base interactions energy: -74.056 where: short stacking energy: -44.139 Base-Backbone interact. energy: -0.596 local terms energy: -67.327828 where: bonds (distance) C4'-P energy: -10.884 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -10.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -137.013305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.013305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.066499 (E_RNA) where: Base-Base interactions energy: -64.541 where: short stacking energy: -40.698 Base-Backbone interact. energy: -0.118 local terms energy: -72.407577 where: bonds (distance) C4'-P energy: -10.515 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -6.579 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: 1, replica: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -301.681627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.681627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.872254 (E_RNA) where: Base-Base interactions energy: -191.149 where: short stacking energy: -97.268 Base-Backbone interact. energy: -0.009 local terms energy: -110.714095 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -28.208 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: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -279.845174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.845174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.845174 (E_RNA) where: Base-Base interactions energy: -177.573 where: short stacking energy: -105.988 Base-Backbone interact. energy: -0.001 local terms energy: -102.271085 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -25.224 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: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -265.078119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.078119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.115728 (E_RNA) where: Base-Base interactions energy: -170.705 where: short stacking energy: -95.513 Base-Backbone interact. energy: -0.121 local terms energy: -94.289578 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -28.661 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: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -273.520021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.520021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.520021 (E_RNA) where: Base-Base interactions energy: -172.147 where: short stacking energy: -96.935 Base-Backbone interact. energy: -0.018 local terms energy: -101.355352 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -30.193 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: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -251.844244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.844244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.897530 (E_RNA) where: Base-Base interactions energy: -159.914 where: short stacking energy: -77.768 Base-Backbone interact. energy: -0.211 local terms energy: -91.773135 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -19.245 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: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -177.307559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.307559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.307559 (E_RNA) where: Base-Base interactions energy: -91.937 where: short stacking energy: -55.833 Base-Backbone interact. energy: -0.138 local terms energy: -85.232867 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -10.615 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: 7, replica: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -176.701920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.701920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.722740 (E_RNA) where: Base-Base interactions energy: -96.440 where: short stacking energy: -52.575 Base-Backbone interact. energy: 0.844 local terms energy: -81.126828 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -11.029 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: 343 Temperature: 1.250000 Total energy: -161.603164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.603164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.603164 (E_RNA) where: Base-Base interactions energy: -92.231 where: short stacking energy: -49.247 Base-Backbone interact. energy: -0.039 local terms energy: -69.333177 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -14.366 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -11.643 Dist. restrs. and SS energy: 0.000 (S_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: 343 Temperature: 1.300000 Total energy: -140.157826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.157826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.157826 (E_RNA) where: Base-Base interactions energy: -76.756 where: short stacking energy: -34.415 Base-Backbone interact. energy: -0.226 local terms energy: -63.176318 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -8.430 tors. eta vs tors. theta energy: 3.823 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: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -139.418167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.418167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.421766 (E_RNA) where: Base-Base interactions energy: -78.727 where: short stacking energy: -42.222 Base-Backbone interact. energy: -0.139 local terms energy: -60.555583 where: bonds (distance) C4'-P energy: -12.647 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -13.182 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -5.789 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: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -306.276327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.276327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.276327 (E_RNA) where: Base-Base interactions energy: -197.091 where: short stacking energy: -115.724 Base-Backbone interact. energy: 1.345 local terms energy: -110.529488 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -32.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -268.382635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.382635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.459738 (E_RNA) where: Base-Base interactions energy: -171.015 where: short stacking energy: -95.878 Base-Backbone interact. energy: -0.023 local terms energy: -97.421872 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -24.834 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: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -283.375532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.375532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.375532 (E_RNA) where: Base-Base interactions energy: -174.193 where: short stacking energy: -100.910 Base-Backbone interact. energy: -0.070 local terms energy: -109.112535 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -28.418 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: 4, replica: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -270.786732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.786732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.786732 (E_RNA) where: Base-Base interactions energy: -169.938 where: short stacking energy: -89.743 Base-Backbone interact. energy: -0.072 local terms energy: -100.776235 where: bonds (distance) C4'-P energy: -11.334 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -28.852 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: 344 Temperature: 1.100000 Total energy: -250.581249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.581249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.581249 (E_RNA) where: Base-Base interactions energy: -152.687 where: short stacking energy: -69.371 Base-Backbone interact. energy: -0.351 local terms energy: -97.542704 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -18.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -177.939616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.939616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.018267 (E_RNA) where: Base-Base interactions energy: -95.522 where: short stacking energy: -48.436 Base-Backbone interact. energy: -0.264 local terms energy: -82.231731 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -10.467 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: 344 Temperature: 1.200000 Total energy: -160.796972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.796972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.817371 (E_RNA) where: Base-Base interactions energy: -83.818 where: short stacking energy: -46.156 Base-Backbone interact. energy: 0.456 local terms energy: -77.455993 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -3.914 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: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -169.529555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.529555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.547837 (E_RNA) where: Base-Base interactions energy: -98.140 where: short stacking energy: -52.974 Base-Backbone interact. energy: -0.255 local terms energy: -71.152681 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -7.498 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: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -138.094259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.094259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.094259 (E_RNA) where: Base-Base interactions energy: -73.183 where: short stacking energy: -45.556 Base-Backbone interact. energy: -0.675 local terms energy: -64.236054 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -0.833 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: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -140.148174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.148174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.354482 (E_RNA) where: Base-Base interactions energy: -68.153 where: short stacking energy: -43.624 Base-Backbone interact. energy: -0.060 local terms energy: -72.141253 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -2.096 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: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -305.361227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.361227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.361227 (E_RNA) where: Base-Base interactions energy: -185.007 where: short stacking energy: -109.947 Base-Backbone interact. energy: -0.008 local terms energy: -120.346238 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -34.726 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: 2, replica: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -282.990380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.990380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.000726 (E_RNA) where: Base-Base interactions energy: -181.720 where: short stacking energy: -96.053 Base-Backbone interact. energy: -0.072 local terms energy: -101.208877 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -13.851 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -27.510 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: 345 Temperature: 1.000000 Total energy: -277.344551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.344551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.344551 (E_RNA) where: Base-Base interactions energy: -169.582 where: short stacking energy: -87.467 Base-Backbone interact. energy: -0.248 local terms energy: -107.514494 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -28.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -262.037724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.037724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.043234 (E_RNA) where: Base-Base interactions energy: -166.310 where: short stacking energy: -83.877 Base-Backbone interact. energy: -0.471 local terms energy: -95.262514 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -12.254 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -24.654 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: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -263.566528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.566528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.570520 (E_RNA) where: Base-Base interactions energy: -164.328 where: short stacking energy: -92.668 Base-Backbone interact. energy: -0.008 local terms energy: -99.233800 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -25.043 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: 345 Temperature: 1.150000 Total energy: -169.723528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.723528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.723528 (E_RNA) where: Base-Base interactions energy: -90.402 where: short stacking energy: -45.052 Base-Backbone interact. energy: -0.041 local terms energy: -79.281209 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -7.890 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -156.007819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.007819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.096352 (E_RNA) where: Base-Base interactions energy: -75.841 where: short stacking energy: -44.007 Base-Backbone interact. energy: -0.293 local terms energy: -79.961809 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -6.602 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: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -158.469335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.469335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.469335 (E_RNA) where: Base-Base interactions energy: -86.976 where: short stacking energy: -35.516 Base-Backbone interact. energy: -0.235 local terms energy: -71.258189 where: bonds (distance) C4'-P energy: -10.810 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -19.539 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -5.270 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: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -149.334601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.334601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.336927 (E_RNA) where: Base-Base interactions energy: -77.338 where: short stacking energy: -48.836 Base-Backbone interact. energy: -0.625 local terms energy: -71.373594 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -13.001 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -6.781 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: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -141.310077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.310077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.394981 (E_RNA) where: Base-Base interactions energy: -74.902 where: short stacking energy: -50.202 Base-Backbone interact. energy: -0.112 local terms energy: -66.380620 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -13.966 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -8.008 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: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -284.676779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.676779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.676779 (E_RNA) where: Base-Base interactions energy: -179.417 where: short stacking energy: -96.685 Base-Backbone interact. energy: -0.028 local terms energy: -105.231639 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -27.088 Dist. restrs. and SS energy: 0.000 (S_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: -298.851136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.851136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.851136 (E_RNA) where: Base-Base interactions energy: -184.652 where: short stacking energy: -101.515 Base-Backbone interact. energy: -0.035 local terms energy: -114.163849 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -29.317 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: 3, replica: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -280.957607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.957607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.114303 (E_RNA) where: Base-Base interactions energy: -176.090 where: short stacking energy: -97.283 Base-Backbone interact. energy: 1.482 local terms energy: -106.506167 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -28.642 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: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -267.785041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.785041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.992033 (E_RNA) where: Base-Base interactions energy: -169.069 where: short stacking energy: -99.072 Base-Backbone interact. energy: -0.008 local terms energy: -98.915126 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -28.260 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: 5, replica: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -242.584725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.584725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.584725 (E_RNA) where: Base-Base interactions energy: -148.803 where: short stacking energy: -74.379 Base-Backbone interact. energy: -0.090 local terms energy: -93.691358 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -19.934 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: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -182.162391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.162391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.217568 (E_RNA) where: Base-Base interactions energy: -92.896 where: short stacking energy: -60.963 Base-Backbone interact. energy: -0.343 local terms energy: -88.978744 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -18.334 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: 346 Temperature: 1.200000 Total energy: -163.263134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.263134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.369424 (E_RNA) where: Base-Base interactions energy: -87.647 where: short stacking energy: -35.397 Base-Backbone interact. energy: -0.204 local terms energy: -75.518573 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -5.271 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: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -160.626497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.626497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.626497 (E_RNA) where: Base-Base interactions energy: -74.391 where: short stacking energy: -45.262 Base-Backbone interact. energy: -0.147 local terms energy: -86.088177 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -9.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -147.005653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.005653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.005653 (E_RNA) where: Base-Base interactions energy: -78.333 where: short stacking energy: -55.024 Base-Backbone interact. energy: 0.160 local terms energy: -68.832944 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -11.925 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: -12.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -140.216492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.216492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.283387 (E_RNA) where: Base-Base interactions energy: -66.236 where: short stacking energy: -41.633 Base-Backbone interact. energy: -0.036 local terms energy: -74.011737 where: bonds (distance) C4'-P energy: -12.075 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -9.617 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: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -295.392882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.392882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.421416 (E_RNA) where: Base-Base interactions energy: -183.452 where: short stacking energy: -100.339 Base-Backbone interact. energy: -0.083 local terms energy: -111.885730 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -32.278 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: 347 Temperature: 0.950000 Total energy: -287.186228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.186228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.395630 (E_RNA) where: Base-Base interactions energy: -174.113 where: short stacking energy: -103.705 Base-Backbone interact. energy: -0.011 local terms energy: -113.271432 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -30.581 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: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -285.479264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.479264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.479264 (E_RNA) where: Base-Base interactions energy: -179.241 where: short stacking energy: -90.737 Base-Backbone interact. energy: -0.217 local terms energy: -106.021601 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -28.022 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: 4, replica: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -270.832594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.832594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.050638 (E_RNA) where: Base-Base interactions energy: -171.071 where: short stacking energy: -86.444 Base-Backbone interact. energy: -0.291 local terms energy: -99.689399 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -26.689 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: 5, replica: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -254.602782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.602782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.762448 (E_RNA) where: Base-Base interactions energy: -158.794 where: short stacking energy: -82.365 Base-Backbone interact. energy: -0.070 local terms energy: -95.898066 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -25.421 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: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -151.235600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.235600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.235600 (E_RNA) where: Base-Base interactions energy: -86.684 where: short stacking energy: -41.052 Base-Backbone interact. energy: -0.864 local terms energy: -63.687516 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -12.692 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: 5.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -171.344227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.344227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.372702 (E_RNA) where: Base-Base interactions energy: -100.251 where: short stacking energy: -49.021 Base-Backbone interact. energy: -0.115 local terms energy: -71.006941 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -14.152 flat angles P-C4'-P energy: -8.218 tors. eta vs tors. theta energy: -8.936 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: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -148.611005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.611005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.624945 (E_RNA) where: Base-Base interactions energy: -84.269 where: short stacking energy: -37.748 Base-Backbone interact. energy: -0.591 local terms energy: -63.765104 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -6.955 tors. eta vs tors. theta energy: 2.791 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: 347 Temperature: 1.300000 Total energy: -138.443268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.443268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.443268 (E_RNA) where: Base-Base interactions energy: -74.941 where: short stacking energy: -43.404 Base-Backbone interact. energy: -0.461 local terms energy: -63.041293 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -13.130 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: 3.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -134.103059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.103059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.122324 (E_RNA) where: Base-Base interactions energy: -74.369 where: short stacking energy: -42.327 Base-Backbone interact. energy: -0.780 local terms energy: -58.974039 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -13.514 flat angles P-C4'-P energy: -3.280 tors. eta vs tors. theta energy: -6.593 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: 348 Temperature: 0.900000 Total energy: -287.504945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.504945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.592192 (E_RNA) where: Base-Base interactions energy: -182.244 where: short stacking energy: -101.955 Base-Backbone interact. energy: -0.077 local terms energy: -105.271836 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -27.548 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: 2, replica: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -279.866348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.866348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.870269 (E_RNA) where: Base-Base interactions energy: -180.595 where: short stacking energy: -97.709 Base-Backbone interact. energy: -0.013 local terms energy: -99.262236 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -26.535 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: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -258.313292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.313292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.399770 (E_RNA) where: Base-Base interactions energy: -156.549 where: short stacking energy: -85.172 Base-Backbone interact. energy: -0.044 local terms energy: -101.807040 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -24.786 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: 4, replica: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -261.026624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.026624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.034423 (E_RNA) where: Base-Base interactions energy: -164.156 where: short stacking energy: -93.978 Base-Backbone interact. energy: -0.003 local terms energy: -96.875740 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -27.123 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: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -238.714632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.714632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.717083 (E_RNA) where: Base-Base interactions energy: -142.717 where: short stacking energy: -66.162 Base-Backbone interact. energy: -0.027 local terms energy: -95.972897 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -17.538 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: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -158.648251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.648251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.813220 (E_RNA) where: Base-Base interactions energy: -83.713 where: short stacking energy: -57.665 Base-Backbone interact. energy: -0.399 local terms energy: -74.701139 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -13.396 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -10.069 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: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -180.639232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.639232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.639232 (E_RNA) where: Base-Base interactions energy: -103.410 where: short stacking energy: -57.932 Base-Backbone interact. energy: -0.505 local terms energy: -76.724366 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -13.149 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: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -153.704713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.704713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.704713 (E_RNA) where: Base-Base interactions energy: -79.245 where: short stacking energy: -43.333 Base-Backbone interact. energy: 0.226 local terms energy: -74.686454 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -6.505 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -164.005606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.005606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.005606 (E_RNA) where: Base-Base interactions energy: -79.447 where: short stacking energy: -51.833 Base-Backbone interact. energy: -0.347 local terms energy: -84.211292 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -11.701 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -135.950514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.950514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.175441 (E_RNA) where: Base-Base interactions energy: -67.545 where: short stacking energy: -40.521 Base-Backbone interact. energy: -0.523 local terms energy: -68.108207 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -7.600 tors. eta vs tors. theta energy: -4.403 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: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -289.414106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.414106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.414582 (E_RNA) where: Base-Base interactions energy: -182.515 where: short stacking energy: -103.522 Base-Backbone interact. energy: -0.003 local terms energy: -106.896473 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -30.995 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: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -296.767648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.767648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.767648 (E_RNA) where: Base-Base interactions energy: -193.752 where: short stacking energy: -116.002 Base-Backbone interact. energy: -0.009 local terms energy: -103.006452 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -12.329 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -35.074 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: 3, replica: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -263.724500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.724500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.785148 (E_RNA) where: Base-Base interactions energy: -162.720 where: short stacking energy: -85.942 Base-Backbone interact. energy: -0.049 local terms energy: -101.016281 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -25.385 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: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -264.692292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.692292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.958066 (E_RNA) where: Base-Base interactions energy: -156.647 where: short stacking energy: -89.164 Base-Backbone interact. energy: -0.004 local terms energy: -108.307403 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -25.148 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: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -253.156336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.156336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.233536 (E_RNA) where: Base-Base interactions energy: -156.674 where: short stacking energy: -87.076 Base-Backbone interact. energy: -0.034 local terms energy: -96.524989 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -23.368 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: 349 Temperature: 1.150000 Total energy: -187.126871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.126871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.138856 (E_RNA) where: Base-Base interactions energy: -101.310 where: short stacking energy: -38.103 Base-Backbone interact. energy: -0.330 local terms energy: -85.498747 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -11.190 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: 349 Temperature: 1.200000 Total energy: -165.400062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.400062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.554893 (E_RNA) where: Base-Base interactions energy: -92.799 where: short stacking energy: -58.704 Base-Backbone interact. energy: 0.244 local terms energy: -72.999954 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -14.997 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -12.514 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: 8, replica: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -162.191816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.191816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.354994 (E_RNA) where: Base-Base interactions energy: -81.622 where: short stacking energy: -47.183 Base-Backbone interact. energy: -0.409 local terms energy: -80.323911 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -2.800 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: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -156.970944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.970944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.997032 (E_RNA) where: Base-Base interactions energy: -81.062 where: short stacking energy: -49.488 Base-Backbone interact. energy: -0.060 local terms energy: -75.875272 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -12.454 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: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -138.979720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.979720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.979720 (E_RNA) where: Base-Base interactions energy: -79.882 where: short stacking energy: -41.473 Base-Backbone interact. energy: -1.041 local terms energy: -58.056265 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -14.901 flat angles C4'-P-C4' energy: -7.535 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -3.567 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: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -281.719950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.719950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.776364 (E_RNA) where: Base-Base interactions energy: -175.686 where: short stacking energy: -99.023 Base-Backbone interact. energy: -0.040 local terms energy: -106.050412 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -24.369 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: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -286.042838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.042838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.042838 (E_RNA) where: Base-Base interactions energy: -179.513 where: short stacking energy: -97.560 Base-Backbone interact. energy: 1.545 local terms energy: -108.074648 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -30.752 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: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -282.150714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.150714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.150714 (E_RNA) where: Base-Base interactions energy: -170.586 where: short stacking energy: -98.431 Base-Backbone interact. energy: -0.006 local terms energy: -111.558349 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -29.522 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: 4, replica: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -247.731043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.731043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.762550 (E_RNA) where: Base-Base interactions energy: -160.233 where: short stacking energy: -85.046 Base-Backbone interact. energy: -0.068 local terms energy: -87.461785 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -14.028 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -23.358 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: 350 Temperature: 1.100000 Total energy: -263.942993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.942993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.942993 (E_RNA) where: Base-Base interactions energy: -168.428 where: short stacking energy: -88.614 Base-Backbone interact. energy: -0.120 local terms energy: -95.394381 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -13.727 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: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -201.991143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.991143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.991143 (E_RNA) where: Base-Base interactions energy: -113.502 where: short stacking energy: -58.371 Base-Backbone interact. energy: -0.067 local terms energy: -88.421494 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -17.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -166.146296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.146296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.254504 (E_RNA) where: Base-Base interactions energy: -92.998 where: short stacking energy: -64.036 Base-Backbone interact. energy: -0.287 local terms energy: -72.969248 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -8.720 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: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -160.932326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.932326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.203407 (E_RNA) where: Base-Base interactions energy: -72.343 where: short stacking energy: -43.218 Base-Backbone interact. energy: 0.329 local terms energy: -89.189601 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -12.036 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: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -162.798591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.798591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.830680 (E_RNA) where: Base-Base interactions energy: -83.997 where: short stacking energy: -54.521 Base-Backbone interact. energy: -0.488 local terms energy: -78.345922 where: bonds (distance) C4'-P energy: -12.491 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -14.413 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: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -160.465407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.465407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.515233 (E_RNA) where: Base-Base interactions energy: -99.064 where: short stacking energy: -47.837 Base-Backbone interact. energy: 0.153 local terms energy: -61.604449 where: bonds (distance) C4'-P energy: -10.622 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -8.459 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: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -289.759577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.759577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.759577 (E_RNA) where: Base-Base interactions energy: -180.930 where: short stacking energy: -101.004 Base-Backbone interact. energy: -0.147 local terms energy: -108.682954 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -32.835 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: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -275.854042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.854042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.894233 (E_RNA) where: Base-Base interactions energy: -169.703 where: short stacking energy: -89.982 Base-Backbone interact. energy: -0.104 local terms energy: -106.087654 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -24.773 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: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -270.544309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.544309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.557937 (E_RNA) where: Base-Base interactions energy: -171.279 where: short stacking energy: -92.143 Base-Backbone interact. energy: -0.080 local terms energy: -99.198659 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -7.926 tors. eta vs tors. theta energy: -25.708 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: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -269.240063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.240063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.246092 (E_RNA) where: Base-Base interactions energy: -163.950 where: short stacking energy: -87.755 Base-Backbone interact. energy: -0.090 local terms energy: -105.206495 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -30.960 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: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -250.416804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.416804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.416804 (E_RNA) where: Base-Base interactions energy: -160.444 where: short stacking energy: -93.860 Base-Backbone interact. energy: 2.281 local terms energy: -92.253499 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -15.741 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -26.316 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: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -196.054588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.054588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.065116 (E_RNA) where: Base-Base interactions energy: -117.188 where: short stacking energy: -58.817 Base-Backbone interact. energy: 0.562 local terms energy: -79.439434 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -13.164 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -9.092 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: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -169.823077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.823077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.853124 (E_RNA) where: Base-Base interactions energy: -98.194 where: short stacking energy: -51.752 Base-Backbone interact. energy: 3.596 local terms energy: -75.254228 where: bonds (distance) C4'-P energy: -10.944 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -6.275 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: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -154.254483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.254483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.364185 (E_RNA) where: Base-Base interactions energy: -73.255 where: short stacking energy: -38.230 Base-Backbone interact. energy: -0.141 local terms energy: -80.968229 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -11.650 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: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -137.513225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.513225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.521873 (E_RNA) where: Base-Base interactions energy: -71.398 where: short stacking energy: -54.365 Base-Backbone interact. energy: -0.133 local terms energy: -66.991248 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -4.320 Dist. restrs. and SS energy: 1.009 (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: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -148.847429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.847429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.871846 (E_RNA) where: Base-Base interactions energy: -80.774 where: short stacking energy: -44.010 Base-Backbone interact. energy: -0.226 local terms energy: -67.872296 where: bonds (distance) C4'-P energy: -12.054 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: -5.134 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: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -288.683006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.683006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.683006 (E_RNA) where: Base-Base interactions energy: -180.771 where: short stacking energy: -99.360 Base-Backbone interact. energy: -0.006 local terms energy: -107.905585 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -28.410 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: 2, replica: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -276.802507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.802507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.802507 (E_RNA) where: Base-Base interactions energy: -173.675 where: short stacking energy: -85.933 Base-Backbone interact. energy: -0.255 local terms energy: -102.872088 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -22.553 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: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -270.406371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.406371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.424043 (E_RNA) where: Base-Base interactions energy: -165.179 where: short stacking energy: -93.049 Base-Backbone interact. energy: -0.079 local terms energy: -105.166339 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -24.415 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: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -259.495646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.495646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.521096 (E_RNA) where: Base-Base interactions energy: -157.452 where: short stacking energy: -80.701 Base-Backbone interact. energy: -0.134 local terms energy: -101.934471 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -20.559 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: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -240.640986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.640986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.663154 (E_RNA) where: Base-Base interactions energy: -153.349 where: short stacking energy: -83.378 Base-Backbone interact. energy: -0.268 local terms energy: -87.046533 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -21.366 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: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -165.698075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.698075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.768697 (E_RNA) where: Base-Base interactions energy: -95.985 where: short stacking energy: -51.205 Base-Backbone interact. energy: -0.204 local terms energy: -69.579369 where: bonds (distance) C4'-P energy: -13.578 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -6.570 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: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -164.778221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.778221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.778221 (E_RNA) where: Base-Base interactions energy: -86.483 where: short stacking energy: -58.824 Base-Backbone interact. energy: 0.451 local terms energy: -78.746371 where: bonds (distance) C4'-P energy: -11.280 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -15.650 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: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -151.739792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.739792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.784670 (E_RNA) where: Base-Base interactions energy: -80.533 where: short stacking energy: -40.645 Base-Backbone interact. energy: -0.283 local terms energy: -70.968481 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -4.701 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: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -157.124420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.124420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.179297 (E_RNA) where: Base-Base interactions energy: -80.809 where: short stacking energy: -52.066 Base-Backbone interact. energy: -0.078 local terms energy: -76.292264 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -15.298 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -12.210 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: 352 Temperature: 1.350000 Total energy: -135.217008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.217008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.220581 (E_RNA) where: Base-Base interactions energy: -64.460 where: short stacking energy: -34.194 Base-Backbone interact. energy: -0.171 local terms energy: -70.589934 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: 1.916 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: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -298.509549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.509549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.526674 (E_RNA) where: Base-Base interactions energy: -181.596 where: short stacking energy: -104.863 Base-Backbone interact. energy: -0.016 local terms energy: -116.914582 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -31.783 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: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -269.676270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.676270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.676270 (E_RNA) where: Base-Base interactions energy: -168.680 where: short stacking energy: -90.228 Base-Backbone interact. energy: 0.551 local terms energy: -101.546931 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -24.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -278.924963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.924963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.924963 (E_RNA) where: Base-Base interactions energy: -178.445 where: short stacking energy: -99.961 Base-Backbone interact. energy: -0.033 local terms energy: -100.446792 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -25.920 Dist. restrs. and SS energy: 0.000 (S_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: 353 Temperature: 1.050000 Total energy: -251.806831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.806831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.814888 (E_RNA) where: Base-Base interactions energy: -152.443 where: short stacking energy: -80.570 Base-Backbone interact. energy: 0.040 local terms energy: -99.412408 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -24.289 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: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -258.215774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.215774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.294697 (E_RNA) where: Base-Base interactions energy: -163.619 where: short stacking energy: -91.588 Base-Backbone interact. energy: -0.008 local terms energy: -94.667900 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -12.667 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -27.986 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: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -170.470337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.470337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.484930 (E_RNA) where: Base-Base interactions energy: -89.120 where: short stacking energy: -55.795 Base-Backbone interact. energy: -0.138 local terms energy: -81.227071 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -9.949 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: 353 Temperature: 1.200000 Total energy: -168.296267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.296267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.296267 (E_RNA) where: Base-Base interactions energy: -99.221 where: short stacking energy: -41.597 Base-Backbone interact. energy: -0.106 local terms energy: -68.968706 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -13.046 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -5.857 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: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -152.924015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.924015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.924910 (E_RNA) where: Base-Base interactions energy: -64.193 where: short stacking energy: -33.787 Base-Backbone interact. energy: 0.494 local terms energy: -89.225687 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -18.415 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -14.431 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: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -139.557833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.557833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.665909 (E_RNA) where: Base-Base interactions energy: -68.923 where: short stacking energy: -43.478 Base-Backbone interact. energy: -0.092 local terms energy: -70.651244 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -6.896 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: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -139.701957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.701957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.758609 (E_RNA) where: Base-Base interactions energy: -75.260 where: short stacking energy: -34.451 Base-Backbone interact. energy: -0.412 local terms energy: -64.086397 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -13.264 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -2.268 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: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -281.266413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.266413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.363124 (E_RNA) where: Base-Base interactions energy: -173.400 where: short stacking energy: -95.033 Base-Backbone interact. energy: -0.057 local terms energy: -107.906367 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -27.487 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: 2, replica: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -268.589870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.589870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.609567 (E_RNA) where: Base-Base interactions energy: -163.145 where: short stacking energy: -94.429 Base-Backbone interact. energy: -0.133 local terms energy: -105.331692 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -26.294 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: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -288.407906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.407906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.786808 (E_RNA) where: Base-Base interactions energy: -185.830 where: short stacking energy: -103.207 Base-Backbone interact. energy: -0.028 local terms energy: -102.927983 where: bonds (distance) C4'-P energy: -13.960 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -32.236 Dist. restrs. and SS energy: 0.379 (S_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: 354 Temperature: 1.050000 Total energy: -251.128078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.128078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.128078 (E_RNA) where: Base-Base interactions energy: -153.303 where: short stacking energy: -82.349 Base-Backbone interact. energy: -0.403 local terms energy: -97.422109 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -20.168 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: 5, replica: 8 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -253.592348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.592348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.592348 (E_RNA) where: Base-Base interactions energy: -156.124 where: short stacking energy: -87.556 Base-Backbone interact. energy: 0.210 local terms energy: -97.678258 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -28.643 Dist. restrs. and SS energy: 0.000 (S_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: 354 Temperature: 1.150000 Total energy: -170.841573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.841573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.841573 (E_RNA) where: Base-Base interactions energy: -85.027 where: short stacking energy: -47.313 Base-Backbone interact. energy: 0.365 local terms energy: -86.180046 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -16.409 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: 7, replica: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -159.683898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.683898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.832662 (E_RNA) where: Base-Base interactions energy: -83.851 where: short stacking energy: -56.421 Base-Backbone interact. energy: -0.315 local terms energy: -75.666774 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -7.652 tors. eta vs tors. theta energy: -12.935 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: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -155.755158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.755158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.813457 (E_RNA) where: Base-Base interactions energy: -67.648 where: short stacking energy: -49.502 Base-Backbone interact. energy: -0.089 local terms energy: -88.075798 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -7.865 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: 354 Temperature: 1.300000 Total energy: -151.032018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.032018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.072352 (E_RNA) where: Base-Base interactions energy: -77.756 where: short stacking energy: -45.022 Base-Backbone interact. energy: -0.048 local terms energy: -73.268839 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -7.366 tors. eta vs tors. theta energy: -10.178 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: 354 Temperature: 1.350000 Total energy: -145.302774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.302774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.307811 (E_RNA) where: Base-Base interactions energy: -80.327 where: short stacking energy: -45.200 Base-Backbone interact. energy: -0.313 local terms energy: -64.667285 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -13.499 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -3.761 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: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -291.848107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.848107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.851237 (E_RNA) where: Base-Base interactions energy: -182.347 where: short stacking energy: -98.206 Base-Backbone interact. energy: 0.166 local terms energy: -109.670735 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -28.228 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: 355 Temperature: 0.950000 Total energy: -290.536307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.536307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.594413 (E_RNA) where: Base-Base interactions energy: -180.192 where: short stacking energy: -105.666 Base-Backbone interact. energy: -0.036 local terms energy: -110.365985 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -32.191 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: 355 Temperature: 1.000000 Total energy: -266.015645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.015645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.051246 (E_RNA) where: Base-Base interactions energy: -169.924 where: short stacking energy: -92.430 Base-Backbone interact. energy: -0.010 local terms energy: -96.117035 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -24.614 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: 355 Temperature: 1.050000 Total energy: -254.056674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.056674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.056674 (E_RNA) where: Base-Base interactions energy: -147.948 where: short stacking energy: -78.589 Base-Backbone interact. energy: -0.035 local terms energy: -106.073838 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -21.739 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: 5, replica: 8 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -267.701823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.701823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.719010 (E_RNA) where: Base-Base interactions energy: -174.746 where: short stacking energy: -97.113 Base-Backbone interact. energy: -0.096 local terms energy: -92.876705 where: bonds (distance) C4'-P energy: -11.687 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -31.599 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: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -186.362977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.362977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.362977 (E_RNA) where: Base-Base interactions energy: -95.661 where: short stacking energy: -67.606 Base-Backbone interact. energy: -0.305 local terms energy: -90.396136 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -11.779 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: 355 Temperature: 1.200000 Total energy: -151.126325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.126325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.415134 (E_RNA) where: Base-Base interactions energy: -73.993 where: short stacking energy: -41.112 Base-Backbone interact. energy: -0.533 local terms energy: -76.888980 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -7.010 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: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -147.473286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.473286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.473286 (E_RNA) where: Base-Base interactions energy: -81.094 where: short stacking energy: -50.468 Base-Backbone interact. energy: -0.927 local terms energy: -65.451968 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -1.970 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: 9, replica: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -137.408048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.408048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.440405 (E_RNA) where: Base-Base interactions energy: -65.740 where: short stacking energy: -34.678 Base-Backbone interact. energy: -1.046 local terms energy: -70.654359 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -5.782 tors. eta vs tors. theta energy: -7.935 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: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -134.247571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.247571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.628236 (E_RNA) where: Base-Base interactions energy: -67.438 where: short stacking energy: -41.606 Base-Backbone interact. energy: -0.487 local terms energy: -66.703203 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -5.026 tors. eta vs tors. theta energy: -5.016 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: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -282.745528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.745528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.910712 (E_RNA) where: Base-Base interactions energy: -175.731 where: short stacking energy: -95.025 Base-Backbone interact. energy: -0.241 local terms energy: -106.938847 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -27.608 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: 2, replica: 3 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -292.383151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.383151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.383233 (E_RNA) where: Base-Base interactions energy: -178.456 where: short stacking energy: -109.906 Base-Backbone interact. energy: -0.004 local terms energy: -113.923418 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -31.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -253.257534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.257534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.297282 (E_RNA) where: Base-Base interactions energy: -156.409 where: short stacking energy: -86.400 Base-Backbone interact. energy: -0.264 local terms energy: -96.624117 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -25.205 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: 9 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -241.977253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.977253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.977253 (E_RNA) where: Base-Base interactions energy: -151.151 where: short stacking energy: -76.982 Base-Backbone interact. energy: -0.067 local terms energy: -90.759991 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -12.423 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: 5, replica: 8 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -213.036286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.036286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.096825 (E_RNA) where: Base-Base interactions energy: -129.777 where: short stacking energy: -61.737 Base-Backbone interact. energy: 0.178 local terms energy: -83.498549 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -18.755 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: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -164.567880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.567880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.637275 (E_RNA) where: Base-Base interactions energy: -81.312 where: short stacking energy: -40.599 Base-Backbone interact. energy: -0.110 local terms energy: -83.215936 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -8.664 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: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -156.506726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.506726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.553381 (E_RNA) where: Base-Base interactions energy: -81.130 where: short stacking energy: -54.763 Base-Backbone interact. energy: -0.161 local terms energy: -75.262064 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -5.102 tors. eta vs tors. theta energy: -8.101 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: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -140.994441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.994441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.994441 (E_RNA) where: Base-Base interactions energy: -68.353 where: short stacking energy: -36.025 Base-Backbone interact. energy: -0.333 local terms energy: -72.309191 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -6.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -145.113297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.113297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.175407 (E_RNA) where: Base-Base interactions energy: -74.064 where: short stacking energy: -42.730 Base-Backbone interact. energy: 0.226 local terms energy: -71.337756 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -14.883 flat angles P-C4'-P energy: -7.231 tors. eta vs tors. theta energy: -7.801 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: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -127.947999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.947999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.947999 (E_RNA) where: Base-Base interactions energy: -68.958 where: short stacking energy: -33.756 Base-Backbone interact. energy: 0.978 local terms energy: -59.967710 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -11.853 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: 0.936 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: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -284.704021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.704021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.782579 (E_RNA) where: Base-Base interactions energy: -184.424 where: short stacking energy: -104.514 Base-Backbone interact. energy: 0.244 local terms energy: -100.602195 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -24.794 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: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -272.550693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.550693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.551339 (E_RNA) where: Base-Base interactions energy: -168.632 where: short stacking energy: -94.713 Base-Backbone interact. energy: -0.081 local terms energy: -103.838452 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -28.675 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: 357 Temperature: 1.000000 Total energy: -271.688496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.688496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.688496 (E_RNA) where: Base-Base interactions energy: -165.280 where: short stacking energy: -94.372 Base-Backbone interact. energy: 1.363 local terms energy: -107.770544 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -24.292 Dist. restrs. and SS energy: 0.000 (S_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: 357 Temperature: 1.050000 Total energy: -256.122747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.122747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.122747 (E_RNA) where: Base-Base interactions energy: -161.914 where: short stacking energy: -86.173 Base-Backbone interact. energy: -0.058 local terms energy: -94.150443 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -21.552 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: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -220.363547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.363547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.661831 (E_RNA) where: Base-Base interactions energy: -132.785 where: short stacking energy: -55.856 Base-Backbone interact. energy: -0.200 local terms energy: -87.677210 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -15.502 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: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -184.353291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.353291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.368600 (E_RNA) where: Base-Base interactions energy: -104.395 where: short stacking energy: -58.386 Base-Backbone interact. energy: -0.273 local terms energy: -79.700596 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: -13.622 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: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -161.719927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.719927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.743986 (E_RNA) where: Base-Base interactions energy: -79.398 where: short stacking energy: -51.110 Base-Backbone interact. energy: -0.390 local terms energy: -81.956150 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -15.164 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -8.974 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: 357 Temperature: 1.250000 Total energy: -155.399650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.399650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.399650 (E_RNA) where: Base-Base interactions energy: -82.707 where: short stacking energy: -50.919 Base-Backbone interact. energy: -0.377 local terms energy: -72.316081 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -12.135 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -8.418 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: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -159.377058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.377058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.684052 (E_RNA) where: Base-Base interactions energy: -89.731 where: short stacking energy: -51.910 Base-Backbone interact. energy: -0.281 local terms energy: -69.671670 where: bonds (distance) C4'-P energy: -12.650 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -11.358 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: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -123.211637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.211637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.553527 (E_RNA) where: Base-Base interactions energy: -56.767 where: short stacking energy: -26.848 Base-Backbone interact. energy: 0.503 local terms energy: -67.289491 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -1.452 Dist. restrs. and SS energy: 0.342 (S_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: 358 Temperature: 0.900000 Total energy: -271.017286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.017286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.066260 (E_RNA) where: Base-Base interactions energy: -169.875 where: short stacking energy: -89.252 Base-Backbone interact. energy: -0.067 local terms energy: -101.124362 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -25.497 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: 358 Temperature: 0.950000 Total energy: -270.614178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.614178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.615871 (E_RNA) where: Base-Base interactions energy: -168.399 where: short stacking energy: -98.981 Base-Backbone interact. energy: -0.165 local terms energy: -102.052217 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -17.758 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -24.873 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: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -261.772329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.772329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.772329 (E_RNA) where: Base-Base interactions energy: -161.271 where: short stacking energy: -87.079 Base-Backbone interact. energy: -0.066 local terms energy: -100.434687 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -19.279 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: 4, replica: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -277.774684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.774684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.774684 (E_RNA) where: Base-Base interactions energy: -179.266 where: short stacking energy: -103.883 Base-Backbone interact. energy: -0.060 local terms energy: -98.448550 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -27.156 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: 358 Temperature: 1.100000 Total energy: -221.896521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.896521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.896521 (E_RNA) where: Base-Base interactions energy: -137.963 where: short stacking energy: -71.953 Base-Backbone interact. energy: -0.339 local terms energy: -83.594339 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -20.581 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: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -162.354605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.354605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.359986 (E_RNA) where: Base-Base interactions energy: -83.480 where: short stacking energy: -56.720 Base-Backbone interact. energy: -0.321 local terms energy: -78.558353 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -11.720 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: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -142.997921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.997921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.065154 (E_RNA) where: Base-Base interactions energy: -74.037 where: short stacking energy: -43.980 Base-Backbone interact. energy: 2.039 local terms energy: -71.066856 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -1.773 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: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -150.330595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.330595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.330595 (E_RNA) where: Base-Base interactions energy: -79.342 where: short stacking energy: -47.015 Base-Backbone interact. energy: -0.642 local terms energy: -70.346562 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -7.568 Dist. restrs. and SS energy: 0.000 (S_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: 358 Temperature: 1.300000 Total energy: -136.946646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.946646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.958715 (E_RNA) where: Base-Base interactions energy: -76.207 where: short stacking energy: -50.264 Base-Backbone interact. energy: -0.448 local terms energy: -60.303376 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -12.873 flat angles P-C4'-P energy: -1.048 tors. eta vs tors. theta energy: -5.994 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: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -140.546376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.546376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.546376 (E_RNA) where: Base-Base interactions energy: -78.983 where: short stacking energy: -41.878 Base-Backbone interact. energy: -0.962 local terms energy: -60.600937 where: bonds (distance) C4'-P energy: -8.457 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -5.033 Dist. restrs. and SS energy: 0.000 (S_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: 359 Temperature: 0.900000 Total energy: -288.975691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.975691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.981985 (E_RNA) where: Base-Base interactions energy: -177.905 where: short stacking energy: -97.637 Base-Backbone interact. energy: -0.005 local terms energy: -111.071480 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -28.093 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: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -277.255713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.255713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.255713 (E_RNA) where: Base-Base interactions energy: -169.857 where: short stacking energy: -92.630 Base-Backbone interact. energy: -0.009 local terms energy: -107.389714 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -28.123 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: 3, replica: 3 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -276.522588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.522588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.529013 (E_RNA) where: Base-Base interactions energy: -168.200 where: short stacking energy: -91.379 Base-Backbone interact. energy: -0.020 local terms energy: -108.309605 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -27.676 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: 8 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -242.978814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.978814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.979724 (E_RNA) where: Base-Base interactions energy: -157.240 where: short stacking energy: -80.037 Base-Backbone interact. energy: 1.973 local terms energy: -87.712652 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -14.415 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: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -258.168269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.168269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.209193 (E_RNA) where: Base-Base interactions energy: -169.944 where: short stacking energy: -88.436 Base-Backbone interact. energy: -0.032 local terms energy: -88.234066 where: bonds (distance) C4'-P energy: -13.616 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -27.225 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: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -167.981749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.981749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.042748 (E_RNA) where: Base-Base interactions energy: -82.989 where: short stacking energy: -56.559 Base-Backbone interact. energy: -0.358 local terms energy: -84.694831 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -13.964 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: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -166.184728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.184728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.184728 (E_RNA) where: Base-Base interactions energy: -90.749 where: short stacking energy: -51.663 Base-Backbone interact. energy: -0.021 local terms energy: -75.414062 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -14.130 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -9.104 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: 8, replica: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -171.946663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.946663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.987679 (E_RNA) where: Base-Base interactions energy: -85.192 where: short stacking energy: -44.735 Base-Backbone interact. energy: 0.871 local terms energy: -87.666736 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -11.167 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: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -146.721081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.721081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.722783 (E_RNA) where: Base-Base interactions energy: -76.456 where: short stacking energy: -52.243 Base-Backbone interact. energy: -0.437 local terms energy: -69.829503 where: bonds (distance) C4'-P energy: -12.538 bonds (distance) P-C4' energy: -13.516 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -10.784 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: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -128.429142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.429142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.429142 (E_RNA) where: Base-Base interactions energy: -71.685 where: short stacking energy: -40.654 Base-Backbone interact. energy: 0.189 local terms energy: -56.934043 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -12.860 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -1.538 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: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -284.709802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.709802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.709802 (E_RNA) where: Base-Base interactions energy: -177.018 where: short stacking energy: -99.189 Base-Backbone interact. energy: -0.392 local terms energy: -107.299460 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -25.495 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: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -291.710014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.710014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.710014 (E_RNA) where: Base-Base interactions energy: -178.960 where: short stacking energy: -103.235 Base-Backbone interact. energy: -0.456 local terms energy: -112.294340 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -30.304 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: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -286.860610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.860610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.860610 (E_RNA) where: Base-Base interactions energy: -178.234 where: short stacking energy: -96.963 Base-Backbone interact. energy: -0.016 local terms energy: -108.610739 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -7.950 tors. eta vs tors. theta energy: -31.507 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: 4, replica: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -265.464413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.464413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.471233 (E_RNA) where: Base-Base interactions energy: -167.643 where: short stacking energy: -91.032 Base-Backbone interact. energy: -0.219 local terms energy: -97.609406 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -23.049 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: 9 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -255.281109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.281109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.300040 (E_RNA) where: Base-Base interactions energy: -161.172 where: short stacking energy: -87.242 Base-Backbone interact. energy: 0.899 local terms energy: -95.027544 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -21.764 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: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -167.433048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.433048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.851023 (E_RNA) where: Base-Base interactions energy: -89.182 where: short stacking energy: -50.389 Base-Backbone interact. energy: -0.130 local terms energy: -78.539535 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -9.275 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: 7, replica: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -183.284408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.284408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.284408 (E_RNA) where: Base-Base interactions energy: -104.721 where: short stacking energy: -65.052 Base-Backbone interact. energy: -0.132 local terms energy: -78.431767 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -13.577 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. 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: -162.447565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.447565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.999773 (E_RNA) where: Base-Base interactions energy: -95.140 where: short stacking energy: -59.907 Base-Backbone interact. energy: -0.100 local terms energy: -67.759937 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -0.046 tors. eta vs tors. theta energy: -15.218 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: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -151.574859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.574859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.939462 (E_RNA) where: Base-Base interactions energy: -80.180 where: short stacking energy: -48.712 Base-Backbone interact. energy: -0.102 local terms energy: -71.657920 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -4.691 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: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -163.636930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.636930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.733446 (E_RNA) where: Base-Base interactions energy: -95.596 where: short stacking energy: -48.074 Base-Backbone interact. energy: -0.124 local terms energy: -68.012908 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -4.406 tors. eta vs tors. theta energy: -10.718 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: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -287.509026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.509026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.509026 (E_RNA) where: Base-Base interactions energy: -175.845 where: short stacking energy: -94.355 Base-Backbone interact. energy: -0.126 local terms energy: -111.538936 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -26.849 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: 361 Temperature: 0.950000 Total energy: -280.332740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.332740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.356738 (E_RNA) where: Base-Base interactions energy: -178.791 where: short stacking energy: -98.978 Base-Backbone interact. energy: -0.094 local terms energy: -101.472391 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -27.609 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: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -292.412728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.412728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.445130 (E_RNA) where: Base-Base interactions energy: -186.607 where: short stacking energy: -100.261 Base-Backbone interact. energy: -0.113 local terms energy: -105.724834 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -33.706 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: 8 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -258.656908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.656908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.757257 (E_RNA) where: Base-Base interactions energy: -156.333 where: short stacking energy: -75.772 Base-Backbone interact. energy: -0.061 local terms energy: -102.363492 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -23.808 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: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -242.526924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.526924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.716579 (E_RNA) where: Base-Base interactions energy: -143.604 where: short stacking energy: -78.366 Base-Backbone interact. energy: 0.577 local terms energy: -99.689469 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -22.948 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: 6, replica: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -175.515285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.515285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.565281 (E_RNA) where: Base-Base interactions energy: -102.152 where: short stacking energy: -62.575 Base-Backbone interact. energy: -0.078 local terms energy: -73.335625 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -14.665 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -12.360 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: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -162.532086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.532086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.562958 (E_RNA) where: Base-Base interactions energy: -85.672 where: short stacking energy: -44.900 Base-Backbone interact. energy: -0.148 local terms energy: -76.742323 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -6.659 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: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -159.860597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.860597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.860597 (E_RNA) where: Base-Base interactions energy: -88.015 where: short stacking energy: -49.084 Base-Backbone interact. energy: -0.376 local terms energy: -71.469768 where: bonds (distance) C4'-P energy: -11.261 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -8.786 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: 9, replica: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -152.288483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.288483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.288483 (E_RNA) where: Base-Base interactions energy: -69.418 where: short stacking energy: -37.120 Base-Backbone interact. energy: 1.135 local terms energy: -84.005734 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -7.584 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: 10, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -129.833061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.833061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.918367 (E_RNA) where: Base-Base interactions energy: -60.241 where: short stacking energy: -39.580 Base-Backbone interact. energy: -0.187 local terms energy: -69.489838 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -14.001 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -2.851 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: 1, replica: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -286.666950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.666950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.666950 (E_RNA) where: Base-Base interactions energy: -184.937 where: short stacking energy: -101.686 Base-Backbone interact. energy: -0.170 local terms energy: -101.559721 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -27.647 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: 2, replica: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -278.165475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.165475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.232169 (E_RNA) where: Base-Base interactions energy: -173.302 where: short stacking energy: -93.637 Base-Backbone interact. energy: -0.350 local terms energy: -104.580704 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -29.855 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: 3, replica: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -285.370054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.370054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.370054 (E_RNA) where: Base-Base interactions energy: -179.086 where: short stacking energy: -99.670 Base-Backbone interact. energy: -0.001 local terms energy: -106.283319 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -28.681 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: 4, replica: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -260.244050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.244050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.278114 (E_RNA) where: Base-Base interactions energy: -163.869 where: short stacking energy: -87.047 Base-Backbone interact. energy: -0.108 local terms energy: -96.300629 where: bonds (distance) C4'-P energy: -12.130 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -25.304 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: 9 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -242.225724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.225724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.234036 (E_RNA) where: Base-Base interactions energy: -144.599 where: short stacking energy: -69.643 Base-Backbone interact. energy: -0.417 local terms energy: -97.217533 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -21.876 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: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -174.219437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.219437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.219437 (E_RNA) where: Base-Base interactions energy: -94.590 where: short stacking energy: -55.211 Base-Backbone interact. energy: -0.625 local terms energy: -79.004264 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -12.309 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: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -162.586386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.586386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.612296 (E_RNA) where: Base-Base interactions energy: -90.257 where: short stacking energy: -52.952 Base-Backbone interact. energy: -0.107 local terms energy: -72.248967 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -12.389 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: -9.906 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: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -141.976320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.976320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.980150 (E_RNA) where: Base-Base interactions energy: -65.686 where: short stacking energy: -40.608 Base-Backbone interact. energy: 0.488 local terms energy: -76.781348 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -5.903 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: 9, replica: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -151.509470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.509470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.542798 (E_RNA) where: Base-Base interactions energy: -78.152 where: short stacking energy: -46.732 Base-Backbone interact. energy: 2.197 local terms energy: -75.587761 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -3.609 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: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -101.028213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.028213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.373440 (E_RNA) where: Base-Base interactions energy: -41.241 where: short stacking energy: -30.928 Base-Backbone interact. energy: 1.670 local terms energy: -62.802983 where: bonds (distance) C4'-P energy: -11.318 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -5.191 Dist. restrs. and SS energy: 1.345 (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: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -295.434912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.434912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.495906 (E_RNA) where: Base-Base interactions energy: -185.391 where: short stacking energy: -109.589 Base-Backbone interact. energy: -0.005 local terms energy: -110.099473 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -30.728 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: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -272.715189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.715189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.745168 (E_RNA) where: Base-Base interactions energy: -160.449 where: short stacking energy: -91.628 Base-Backbone interact. energy: -0.087 local terms energy: -112.208734 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -25.815 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: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -290.111269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.111269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.285507 (E_RNA) where: Base-Base interactions energy: -182.801 where: short stacking energy: -100.727 Base-Backbone interact. energy: -0.041 local terms energy: -107.443125 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -30.135 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: 4, replica: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -266.403755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.403755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.403755 (E_RNA) where: Base-Base interactions energy: -165.374 where: short stacking energy: -92.365 Base-Backbone interact. energy: -0.358 local terms energy: -100.671683 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -24.638 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: 5, replica: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -263.453541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.453541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.494260 (E_RNA) where: Base-Base interactions energy: -159.983 where: short stacking energy: -84.594 Base-Backbone interact. energy: -0.014 local terms energy: -103.496783 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -28.189 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: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -181.657505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.657505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.657505 (E_RNA) where: Base-Base interactions energy: -93.185 where: short stacking energy: -50.429 Base-Backbone interact. energy: -0.136 local terms energy: -88.336372 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -14.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -177.974355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.974355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.007437 (E_RNA) where: Base-Base interactions energy: -98.437 where: short stacking energy: -56.880 Base-Backbone interact. energy: -0.004 local terms energy: -79.566938 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -12.568 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: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -180.417562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.417562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.417562 (E_RNA) where: Base-Base interactions energy: -108.198 where: short stacking energy: -63.006 Base-Backbone interact. energy: -0.201 local terms energy: -72.018529 where: bonds (distance) C4'-P energy: -8.099 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -15.724 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: 9, replica: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -153.782062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.782062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.793485 (E_RNA) where: Base-Base interactions energy: -79.953 where: short stacking energy: -53.352 Base-Backbone interact. energy: -0.061 local terms energy: -73.778837 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -10.168 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: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -140.868668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.868668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.475320 (E_RNA) where: Base-Base interactions energy: -63.922 where: short stacking energy: -47.389 Base-Backbone interact. energy: -0.318 local terms energy: -77.235023 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -13.023 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -295.822243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.822243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.823138 (E_RNA) where: Base-Base interactions energy: -183.438 where: short stacking energy: -103.877 Base-Backbone interact. energy: -0.128 local terms energy: -112.257217 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -31.435 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: 364 Temperature: 0.950000 Total energy: -281.492051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.492051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.538994 (E_RNA) where: Base-Base interactions energy: -166.031 where: short stacking energy: -95.040 Base-Backbone interact. energy: -0.111 local terms energy: -115.397944 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -27.471 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: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -258.828534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.828534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.828534 (E_RNA) where: Base-Base interactions energy: -161.519 where: short stacking energy: -78.996 Base-Backbone interact. energy: 0.371 local terms energy: -97.681225 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -23.755 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: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -263.252906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.252906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.264853 (E_RNA) where: Base-Base interactions energy: -171.902 where: short stacking energy: -90.428 Base-Backbone interact. energy: 0.391 local terms energy: -91.754066 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -7.016 tors. eta vs tors. theta energy: -22.920 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: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -252.943444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.943444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.951992 (E_RNA) where: Base-Base interactions energy: -161.213 where: short stacking energy: -82.918 Base-Backbone interact. energy: -0.025 local terms energy: -91.713197 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -19.718 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: 1 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -182.925256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.925256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.925256 (E_RNA) where: Base-Base interactions energy: -100.309 where: short stacking energy: -64.042 Base-Backbone interact. energy: -0.102 local terms energy: -82.515007 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -13.953 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: 7, replica: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -177.401931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.401931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.474271 (E_RNA) where: Base-Base interactions energy: -94.596 where: short stacking energy: -51.078 Base-Backbone interact. energy: -0.072 local terms energy: -82.806236 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -16.045 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -16.809 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: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -156.437850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.437850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.437850 (E_RNA) where: Base-Base interactions energy: -81.701 where: short stacking energy: -49.661 Base-Backbone interact. energy: -0.208 local terms energy: -74.529072 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -8.622 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: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -111.934366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.934366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.283306 (E_RNA) where: Base-Base interactions energy: -57.391 where: short stacking energy: -37.086 Base-Backbone interact. energy: -0.492 local terms energy: -54.400397 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -6.735 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: 1.662 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -137.123402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.123402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.123402 (E_RNA) where: Base-Base interactions energy: -67.515 where: short stacking energy: -41.222 Base-Backbone interact. energy: -0.096 local terms energy: -69.512337 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -12.846 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -2.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -283.921815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.921815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.978951 (E_RNA) where: Base-Base interactions energy: -176.331 where: short stacking energy: -99.758 Base-Backbone interact. energy: -0.017 local terms energy: -107.631041 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -30.043 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: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -281.005078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.005078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.005078 (E_RNA) where: Base-Base interactions energy: -180.085 where: short stacking energy: -92.288 Base-Backbone interact. energy: -0.121 local terms energy: -100.799182 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -23.916 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: 3, replica: 9 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -262.730390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.730390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.730390 (E_RNA) where: Base-Base interactions energy: -154.114 where: short stacking energy: -80.269 Base-Backbone interact. energy: -0.342 local terms energy: -108.274482 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -25.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -268.896956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.896956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.896956 (E_RNA) where: Base-Base interactions energy: -172.791 where: short stacking energy: -97.791 Base-Backbone interact. energy: 0.871 local terms energy: -96.976477 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -27.532 Dist. restrs. and SS energy: 0.000 (S_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: 365 Temperature: 1.100000 Total energy: -254.246772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.246772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.266379 (E_RNA) where: Base-Base interactions energy: -162.153 where: short stacking energy: -84.431 Base-Backbone interact. energy: -0.615 local terms energy: -91.497872 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -21.493 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: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -178.225961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.225961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.225961 (E_RNA) where: Base-Base interactions energy: -98.146 where: short stacking energy: -57.960 Base-Backbone interact. energy: -0.133 local terms energy: -79.946935 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -16.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -147.596733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.596733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.756068 (E_RNA) where: Base-Base interactions energy: -76.598 where: short stacking energy: -38.474 Base-Backbone interact. energy: -0.775 local terms energy: -70.383083 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -2.630 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: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -165.464618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.464618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.550833 (E_RNA) where: Base-Base interactions energy: -89.608 where: short stacking energy: -50.960 Base-Backbone interact. energy: -1.054 local terms energy: -74.888296 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -7.876 tors. eta vs tors. theta energy: -9.422 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: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -139.743340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.743340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.743340 (E_RNA) where: Base-Base interactions energy: -74.084 where: short stacking energy: -46.571 Base-Backbone interact. energy: -0.286 local terms energy: -65.374036 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -7.232 tors. eta vs tors. theta energy: -4.419 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: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -147.229851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.229851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.296200 (E_RNA) where: Base-Base interactions energy: -76.995 where: short stacking energy: -46.171 Base-Backbone interact. energy: -0.239 local terms energy: -70.062561 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -13.373 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -8.542 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: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -301.926398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.926398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.927482 (E_RNA) where: Base-Base interactions energy: -191.827 where: short stacking energy: -106.475 Base-Backbone interact. energy: 0.468 local terms energy: -110.568460 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -29.382 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: 366 Temperature: 0.950000 Total energy: -278.865314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.865314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.866754 (E_RNA) where: Base-Base interactions energy: -176.256 where: short stacking energy: -104.089 Base-Backbone interact. energy: 0.363 local terms energy: -102.973390 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -30.517 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: 366 Temperature: 1.000000 Total energy: -268.177406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.177406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.184351 (E_RNA) where: Base-Base interactions energy: -171.132 where: short stacking energy: -91.818 Base-Backbone interact. energy: -0.024 local terms energy: -97.028691 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -27.512 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: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -261.802832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.802832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.838666 (E_RNA) where: Base-Base interactions energy: -165.068 where: short stacking energy: -83.584 Base-Backbone interact. energy: 2.038 local terms energy: -98.808723 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -16.658 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -25.483 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: 8 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -250.129079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.129079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.129079 (E_RNA) where: Base-Base interactions energy: -151.745 where: short stacking energy: -79.112 Base-Backbone interact. energy: -0.012 local terms energy: -98.371522 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -21.811 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: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -174.103581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.103581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.114146 (E_RNA) where: Base-Base interactions energy: -88.591 where: short stacking energy: -54.696 Base-Backbone interact. energy: -0.215 local terms energy: -85.308473 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -10.562 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: 366 Temperature: 1.200000 Total energy: -174.568304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.568304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.574544 (E_RNA) where: Base-Base interactions energy: -104.935 where: short stacking energy: -55.648 Base-Backbone interact. energy: -0.256 local terms energy: -69.382857 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -10.441 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -9.907 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: 366 Temperature: 1.250000 Total energy: -158.588674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.588674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.588674 (E_RNA) where: Base-Base interactions energy: -81.509 where: short stacking energy: -59.229 Base-Backbone interact. energy: -0.273 local terms energy: -76.806553 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -14.533 flat angles P-C4'-P energy: -12.701 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: 9, replica: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -136.888274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.888274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.888274 (E_RNA) where: Base-Base interactions energy: -71.664 where: short stacking energy: -38.752 Base-Backbone interact. energy: -0.605 local terms energy: -64.619451 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -4.158 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: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -146.340622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.340622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.340622 (E_RNA) where: Base-Base interactions energy: -72.142 where: short stacking energy: -44.348 Base-Backbone interact. energy: -0.162 local terms energy: -74.036202 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -6.206 tors. eta vs tors. theta energy: -13.421 Dist. restrs. and SS energy: 0.000 (S_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: 367 Temperature: 0.900000 Total energy: -303.867165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.867165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.879897 (E_RNA) where: Base-Base interactions energy: -196.230 where: short stacking energy: -105.422 Base-Backbone interact. energy: 1.396 local terms energy: -109.045788 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -31.293 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: 367 Temperature: 0.950000 Total energy: -278.112916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.112916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.145874 (E_RNA) where: Base-Base interactions energy: -175.653 where: short stacking energy: -102.302 Base-Backbone interact. energy: -0.091 local terms energy: -102.402078 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -27.529 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: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -267.803471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.803471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.019622 (E_RNA) where: Base-Base interactions energy: -174.232 where: short stacking energy: -95.677 Base-Backbone interact. energy: -0.094 local terms energy: -93.693952 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -12.018 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -25.961 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: 4, replica: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -249.481668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.481668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.481668 (E_RNA) where: Base-Base interactions energy: -158.853 where: short stacking energy: -85.458 Base-Backbone interact. energy: -0.145 local terms energy: -90.483933 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -24.233 Dist. restrs. and SS energy: 0.000 (S_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: 367 Temperature: 1.100000 Total energy: -265.342308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.342308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.394229 (E_RNA) where: Base-Base interactions energy: -172.286 where: short stacking energy: -89.848 Base-Backbone interact. energy: -0.102 local terms energy: -93.006601 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -24.886 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: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -239.937517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.937517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.988342 (E_RNA) where: Base-Base interactions energy: -149.109 where: short stacking energy: -75.267 Base-Backbone interact. energy: -0.110 local terms energy: -90.768458 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -18.861 flat angles P-C4'-P energy: -9.131 tors. eta vs tors. theta energy: -20.858 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: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -171.084117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.084117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.255206 (E_RNA) where: Base-Base interactions energy: -102.939 where: short stacking energy: -41.143 Base-Backbone interact. energy: 0.574 local terms energy: -68.890019 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -13.263 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -8.383 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: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -158.889424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.889424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.889424 (E_RNA) where: Base-Base interactions energy: -83.857 where: short stacking energy: -32.445 Base-Backbone interact. energy: -0.343 local terms energy: -74.689719 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -2.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -141.073444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.073444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.101909 (E_RNA) where: Base-Base interactions energy: -67.286 where: short stacking energy: -39.127 Base-Backbone interact. energy: -0.634 local terms energy: -73.182372 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -5.970 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: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -142.856390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.856390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.856390 (E_RNA) where: Base-Base interactions energy: -69.740 where: short stacking energy: -39.850 Base-Backbone interact. energy: -0.757 local terms energy: -72.359215 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -12.460 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: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -289.115744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.115744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.119054 (E_RNA) where: Base-Base interactions energy: -177.750 where: short stacking energy: -100.492 Base-Backbone interact. energy: -0.052 local terms energy: -111.317327 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -28.198 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: 368 Temperature: 0.950000 Total energy: -285.968551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.968551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.051639 (E_RNA) where: Base-Base interactions energy: -177.658 where: short stacking energy: -101.190 Base-Backbone interact. energy: -0.036 local terms energy: -108.357655 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -30.881 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: 368 Temperature: 1.000000 Total energy: -279.779364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.779364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.824459 (E_RNA) where: Base-Base interactions energy: -168.287 where: short stacking energy: -93.379 Base-Backbone interact. energy: -0.112 local terms energy: -111.425059 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -32.854 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: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -262.088371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.088371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.088371 (E_RNA) where: Base-Base interactions energy: -159.887 where: short stacking energy: -79.074 Base-Backbone interact. energy: -0.025 local terms energy: -102.176395 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -18.016 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: 5, replica: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -255.367584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.367584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.570371 (E_RNA) where: Base-Base interactions energy: -164.834 where: short stacking energy: -81.566 Base-Backbone interact. energy: -0.160 local terms energy: -90.576625 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -10.221 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -23.965 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: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -248.337600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.337600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.603476 (E_RNA) where: Base-Base interactions energy: -155.988 where: short stacking energy: -84.649 Base-Backbone interact. energy: -0.059 local terms energy: -92.556647 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -22.992 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: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -176.205043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.205043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.216427 (E_RNA) where: Base-Base interactions energy: -95.804 where: short stacking energy: -51.364 Base-Backbone interact. energy: -0.249 local terms energy: -80.163782 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -8.948 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: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -147.778510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.778510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.778510 (E_RNA) where: Base-Base interactions energy: -74.871 where: short stacking energy: -42.758 Base-Backbone interact. energy: -0.135 local terms energy: -72.772370 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -4.956 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: 9, replica: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -130.682527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.682527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.715305 (E_RNA) where: Base-Base interactions energy: -65.512 where: short stacking energy: -32.672 Base-Backbone interact. energy: 1.519 local terms energy: -66.722058 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: 3.625 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: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -138.453409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.453409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.502689 (E_RNA) where: Base-Base interactions energy: -66.239 where: short stacking energy: -32.329 Base-Backbone interact. energy: 1.118 local terms energy: -73.381565 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -4.606 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: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -288.135074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.135074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.135074 (E_RNA) where: Base-Base interactions energy: -179.603 where: short stacking energy: -103.246 Base-Backbone interact. energy: -0.017 local terms energy: -108.515655 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -27.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -286.067844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.067844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.067844 (E_RNA) where: Base-Base interactions energy: -177.484 where: short stacking energy: -94.672 Base-Backbone interact. energy: -0.014 local terms energy: -108.569525 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -28.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -267.925269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.925269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.040234 (E_RNA) where: Base-Base interactions energy: -166.059 where: short stacking energy: -84.923 Base-Backbone interact. energy: -0.096 local terms energy: -101.884433 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -27.902 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: 4, replica: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -260.151461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.151461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.151461 (E_RNA) where: Base-Base interactions energy: -165.609 where: short stacking energy: -89.686 Base-Backbone interact. energy: -0.198 local terms energy: -94.343580 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -26.827 Dist. restrs. and SS energy: -0.000 (S_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: 369 Temperature: 1.100000 Total energy: -261.694175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.694175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.698388 (E_RNA) where: Base-Base interactions energy: -161.399 where: short stacking energy: -88.805 Base-Backbone interact. energy: -0.040 local terms energy: -100.259100 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -30.223 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: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -251.111428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.111428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.127001 (E_RNA) where: Base-Base interactions energy: -163.320 where: short stacking energy: -84.472 Base-Backbone interact. energy: -0.048 local terms energy: -87.758497 where: bonds (distance) C4'-P energy: -11.123 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -26.045 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: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -167.657602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.657602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.741501 (E_RNA) where: Base-Base interactions energy: -85.545 where: short stacking energy: -51.563 Base-Backbone interact. energy: -0.208 local terms energy: -81.988381 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -14.493 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -13.601 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: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -149.816520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.816520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.853694 (E_RNA) where: Base-Base interactions energy: -83.944 where: short stacking energy: -46.394 Base-Backbone interact. energy: -0.678 local terms energy: -65.230755 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -7.550 tors. eta vs tors. theta energy: -3.518 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: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -122.398086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.398086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.739595 (E_RNA) where: Base-Base interactions energy: -60.045 where: short stacking energy: -46.595 Base-Backbone interact. energy: -0.151 local terms energy: -64.543918 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -5.778 tors. eta vs tors. theta energy: -10.014 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -151.539407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.539407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.562088 (E_RNA) where: Base-Base interactions energy: -73.548 where: short stacking energy: -43.300 Base-Backbone interact. energy: 0.328 local terms energy: -78.342461 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -9.496 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: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -295.142699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.142699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.444602 (E_RNA) where: Base-Base interactions energy: -187.431 where: short stacking energy: -103.132 Base-Backbone interact. energy: -0.080 local terms energy: -107.933855 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -29.012 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: 2, replica: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -284.886667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.886667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.886667 (E_RNA) where: Base-Base interactions energy: -171.853 where: short stacking energy: -95.205 Base-Backbone interact. energy: -0.005 local terms energy: -113.028119 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -28.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -265.103337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.103337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.128465 (E_RNA) where: Base-Base interactions energy: -171.800 where: short stacking energy: -90.171 Base-Backbone interact. energy: -0.044 local terms energy: -93.284292 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: -21.755 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: 370 Temperature: 1.050000 Total energy: -275.639789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.639789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.642950 (E_RNA) where: Base-Base interactions energy: -169.912 where: short stacking energy: -99.793 Base-Backbone interact. energy: -0.073 local terms energy: -105.658607 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -29.177 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: 8 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -253.480031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.480031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.494313 (E_RNA) where: Base-Base interactions energy: -160.509 where: short stacking energy: -84.427 Base-Backbone interact. energy: 0.221 local terms energy: -93.206995 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -26.920 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: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -262.698787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.698787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.757323 (E_RNA) where: Base-Base interactions energy: -160.583 where: short stacking energy: -89.960 Base-Backbone interact. energy: -0.198 local terms energy: -101.976767 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -26.466 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: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -175.660005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.660005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.660005 (E_RNA) where: Base-Base interactions energy: -96.809 where: short stacking energy: -60.449 Base-Backbone interact. energy: -0.029 local terms energy: -78.822044 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -14.873 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -11.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -165.740093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.740093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.805263 (E_RNA) where: Base-Base interactions energy: -82.187 where: short stacking energy: -53.673 Base-Backbone interact. energy: -0.514 local terms energy: -83.103615 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -17.168 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: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -135.487845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.487845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.460565 (E_RNA) where: Base-Base interactions energy: -66.975 where: short stacking energy: -42.176 Base-Backbone interact. energy: -0.132 local terms energy: -69.354210 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -3.189 Dist. restrs. and SS energy: 0.973 (S_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: 370 Temperature: 1.350000 Total energy: -121.059349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.059349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.059349 (E_RNA) where: Base-Base interactions energy: -60.088 where: short stacking energy: -34.883 Base-Backbone interact. energy: -0.260 local terms energy: -60.711498 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -16.784 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: 2.034 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: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -296.294094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.294094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.516097 (E_RNA) where: Base-Base interactions energy: -188.545 where: short stacking energy: -99.529 Base-Backbone interact. energy: -0.047 local terms energy: -107.924126 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -29.591 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: 2, replica: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -280.942497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.942497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.942497 (E_RNA) where: Base-Base interactions energy: -175.437 where: short stacking energy: -100.067 Base-Backbone interact. energy: -0.016 local terms energy: -105.490106 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -32.440 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: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -269.076094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.076094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.076094 (E_RNA) where: Base-Base interactions energy: -165.668 where: short stacking energy: -88.035 Base-Backbone interact. energy: -0.081 local terms energy: -103.327465 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -26.647 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: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -280.103466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.103466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.121482 (E_RNA) where: Base-Base interactions energy: -172.991 where: short stacking energy: -99.151 Base-Backbone interact. energy: -0.004 local terms energy: -107.127159 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -32.226 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: 8 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -257.732042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.732042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.765053 (E_RNA) where: Base-Base interactions energy: -158.666 where: short stacking energy: -85.035 Base-Backbone interact. energy: 0.852 local terms energy: -99.950691 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -25.200 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: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -214.692928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.692928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.914906 (E_RNA) where: Base-Base interactions energy: -121.846 where: short stacking energy: -60.703 Base-Backbone interact. energy: 0.998 local terms energy: -94.067829 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -17.047 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: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -242.336272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.336272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.374238 (E_RNA) where: Base-Base interactions energy: -150.270 where: short stacking energy: -83.564 Base-Backbone interact. energy: -0.110 local terms energy: -91.994287 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -21.306 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: 371 Temperature: 1.250000 Total energy: -182.777309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.777309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.777309 (E_RNA) where: Base-Base interactions energy: -103.677 where: short stacking energy: -61.959 Base-Backbone interact. energy: 0.528 local terms energy: -79.629064 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -13.235 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: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -146.451483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.451483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.565638 (E_RNA) where: Base-Base interactions energy: -81.893 where: short stacking energy: -42.972 Base-Backbone interact. energy: 0.454 local terms energy: -65.126790 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -16.447 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -6.387 tors. eta vs tors. theta energy: -6.540 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: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -130.867157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.867157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.867157 (E_RNA) where: Base-Base interactions energy: -76.986 where: short stacking energy: -39.427 Base-Backbone interact. energy: 0.441 local terms energy: -54.322409 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -11.887 flat angles C4'-P-C4' energy: -13.733 flat angles P-C4'-P energy: -3.634 tors. eta vs tors. theta energy: -8.079 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: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -301.462237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.462237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.462237 (E_RNA) where: Base-Base interactions energy: -187.908 where: short stacking energy: -100.961 Base-Backbone interact. energy: -0.121 local terms energy: -113.432897 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -29.686 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: 2, replica: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -280.929098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.929098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.219878 (E_RNA) where: Base-Base interactions energy: -174.011 where: short stacking energy: -86.951 Base-Backbone interact. energy: -0.051 local terms energy: -107.158160 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -29.181 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -269.872378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.872378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.872378 (E_RNA) where: Base-Base interactions energy: -168.106 where: short stacking energy: -89.152 Base-Backbone interact. energy: 0.323 local terms energy: -102.089278 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -25.296 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: 4, replica: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -257.774605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.774605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.774605 (E_RNA) where: Base-Base interactions energy: -153.144 where: short stacking energy: -82.087 Base-Backbone interact. energy: -0.155 local terms energy: -104.475368 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -21.127 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: 5, replica: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -240.733857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.733857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.754669 (E_RNA) where: Base-Base interactions energy: -145.126 where: short stacking energy: -80.685 Base-Backbone interact. energy: -0.002 local terms energy: -95.626794 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -20.252 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: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -201.693144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.693144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.693144 (E_RNA) where: Base-Base interactions energy: -113.482 where: short stacking energy: -53.731 Base-Backbone interact. energy: -0.052 local terms energy: -88.158285 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -14.588 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -17.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -250.714204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.714204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.728889 (E_RNA) where: Base-Base interactions energy: -155.839 where: short stacking energy: -82.528 Base-Backbone interact. energy: -0.263 local terms energy: -94.626960 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -23.688 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: 372 Temperature: 1.250000 Total energy: -164.732540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.732540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.734166 (E_RNA) where: Base-Base interactions energy: -100.024 where: short stacking energy: -60.628 Base-Backbone interact. energy: 1.455 local terms energy: -66.164706 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -8.700 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: 372 Temperature: 1.300000 Total energy: -150.621828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.621828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.663909 (E_RNA) where: Base-Base interactions energy: -80.910 where: short stacking energy: -52.486 Base-Backbone interact. energy: -0.570 local terms energy: -69.184428 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -5.339 tors. eta vs tors. theta energy: -6.025 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: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -121.031330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.031330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.098126 (E_RNA) where: Base-Base interactions energy: -57.170 where: short stacking energy: -33.162 Base-Backbone interact. energy: -0.073 local terms energy: -63.855410 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -1.546 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: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -296.643680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.643680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.643680 (E_RNA) where: Base-Base interactions energy: -181.674 where: short stacking energy: -105.586 Base-Backbone interact. energy: -0.001 local terms energy: -114.968802 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -31.866 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: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -281.544335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.544335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.544335 (E_RNA) where: Base-Base interactions energy: -176.325 where: short stacking energy: -98.128 Base-Backbone interact. energy: -0.030 local terms energy: -105.189342 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -27.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -254.646891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.646891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.664884 (E_RNA) where: Base-Base interactions energy: -156.576 where: short stacking energy: -85.100 Base-Backbone interact. energy: 0.254 local terms energy: -98.343379 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -21.151 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: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -249.029903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.029903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.104126 (E_RNA) where: Base-Base interactions energy: -155.278 where: short stacking energy: -77.429 Base-Backbone interact. energy: -0.104 local terms energy: -93.722069 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -23.032 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: 8 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -235.507292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.507292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.507292 (E_RNA) where: Base-Base interactions energy: -137.172 where: short stacking energy: -75.231 Base-Backbone interact. energy: -0.022 local terms energy: -98.313432 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -20.589 Dist. restrs. and SS energy: 0.000 (S_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: 373 Temperature: 1.150000 Total energy: -248.903199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.903199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.066008 (E_RNA) where: Base-Base interactions energy: -150.294 where: short stacking energy: -80.781 Base-Backbone interact. energy: -0.196 local terms energy: -98.575645 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -22.084 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: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -167.341264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.341264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.351546 (E_RNA) where: Base-Base interactions energy: -85.282 where: short stacking energy: -51.518 Base-Backbone interact. energy: 0.083 local terms energy: -82.152030 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -9.720 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: 373 Temperature: 1.250000 Total energy: -138.583647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.583647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.647475 (E_RNA) where: Base-Base interactions energy: -71.744 where: short stacking energy: -44.336 Base-Backbone interact. energy: -0.213 local terms energy: -66.690781 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -7.655 tors. eta vs tors. theta energy: -6.268 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: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -144.389748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.389748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.585193 (E_RNA) where: Base-Base interactions energy: -79.326 where: short stacking energy: -43.316 Base-Backbone interact. energy: -0.186 local terms energy: -65.073796 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -13.101 flat angles C4'-P-C4' energy: -10.574 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -5.871 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: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -139.449729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.449729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.618765 (E_RNA) where: Base-Base interactions energy: -72.667 where: short stacking energy: -40.115 Base-Backbone interact. energy: -0.299 local terms energy: -66.652661 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -14.143 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -4.383 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: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -299.781483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.781483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.788705 (E_RNA) where: Base-Base interactions energy: -189.389 where: short stacking energy: -108.903 Base-Backbone interact. energy: 0.247 local terms energy: -110.646692 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -32.285 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: 374 Temperature: 0.950000 Total energy: -284.906481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.906481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.913364 (E_RNA) where: Base-Base interactions energy: -182.087 where: short stacking energy: -105.613 Base-Backbone interact. energy: -0.035 local terms energy: -102.791675 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -30.486 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: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -256.692438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.692438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.825152 (E_RNA) where: Base-Base interactions energy: -157.334 where: short stacking energy: -84.674 Base-Backbone interact. energy: -0.189 local terms energy: -99.302943 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -24.525 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: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -259.054171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.054171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.105974 (E_RNA) where: Base-Base interactions energy: -161.044 where: short stacking energy: -83.552 Base-Backbone interact. energy: -0.036 local terms energy: -98.026017 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -21.289 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: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -246.060208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.060208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.060208 (E_RNA) where: Base-Base interactions energy: -153.019 where: short stacking energy: -79.988 Base-Backbone interact. energy: 1.668 local terms energy: -94.709903 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -24.801 Dist. restrs. and SS energy: 0.000 (S_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: 374 Temperature: 1.150000 Total energy: -237.954428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.954428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.958174 (E_RNA) where: Base-Base interactions energy: -141.427 where: short stacking energy: -71.339 Base-Backbone interact. energy: -0.116 local terms energy: -96.415045 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -22.745 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: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -155.149689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.149689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.150767 (E_RNA) where: Base-Base interactions energy: -83.550 where: short stacking energy: -46.054 Base-Backbone interact. energy: -0.198 local terms energy: -71.402448 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -2.944 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: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -147.174647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.174647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.174647 (E_RNA) where: Base-Base interactions energy: -74.741 where: short stacking energy: -44.875 Base-Backbone interact. energy: -0.037 local terms energy: -72.396644 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -7.195 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: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -142.210069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.210069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.210069 (E_RNA) where: Base-Base interactions energy: -71.656 where: short stacking energy: -46.104 Base-Backbone interact. energy: -0.086 local terms energy: -70.468128 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -13.680 flat angles P-C4'-P energy: -5.838 tors. eta vs tors. theta energy: -12.935 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: 10, replica: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -133.652152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.652152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.652152 (E_RNA) where: Base-Base interactions energy: -68.755 where: short stacking energy: -37.282 Base-Backbone interact. energy: -0.946 local terms energy: -63.952059 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -1.290 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: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -302.830265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.830265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.830265 (E_RNA) where: Base-Base interactions energy: -189.128 where: short stacking energy: -113.538 Base-Backbone interact. energy: -0.007 local terms energy: -113.695706 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -35.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -274.959396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.959396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.959396 (E_RNA) where: Base-Base interactions energy: -170.383 where: short stacking energy: -93.486 Base-Backbone interact. energy: -0.129 local terms energy: -104.447611 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -27.703 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: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -268.674411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.674411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.674411 (E_RNA) where: Base-Base interactions energy: -171.594 where: short stacking energy: -89.535 Base-Backbone interact. energy: -0.144 local terms energy: -96.936736 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -14.911 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: 4, replica: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -260.791820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.791820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.057458 (E_RNA) where: Base-Base interactions energy: -160.132 where: short stacking energy: -85.516 Base-Backbone interact. energy: -0.090 local terms energy: -100.835709 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -8.707 tors. eta vs tors. theta energy: -26.448 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: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -241.905016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.905016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.982600 (E_RNA) where: Base-Base interactions energy: -153.315 where: short stacking energy: -84.059 Base-Backbone interact. energy: -0.467 local terms energy: -88.201067 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -21.402 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: 6, replica: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -226.859287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.859287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.859287 (E_RNA) where: Base-Base interactions energy: -139.369 where: short stacking energy: -64.321 Base-Backbone interact. energy: -0.577 local terms energy: -86.913726 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -14.481 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -20.017 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: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -150.302029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.302029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.302029 (E_RNA) where: Base-Base interactions energy: -80.687 where: short stacking energy: -51.282 Base-Backbone interact. energy: -0.189 local terms energy: -69.425455 where: bonds (distance) C4'-P energy: -13.748 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -10.288 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: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -158.166331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.166331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.166331 (E_RNA) where: Base-Base interactions energy: -88.472 where: short stacking energy: -40.423 Base-Backbone interact. energy: -0.272 local terms energy: -69.422717 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -2.956 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: 9, replica: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -146.514249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.514249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.576685 (E_RNA) where: Base-Base interactions energy: -73.539 where: short stacking energy: -46.715 Base-Backbone interact. energy: 0.207 local terms energy: -73.244476 where: bonds (distance) C4'-P energy: -11.105 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -10.997 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: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -134.247509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.247509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.247509 (E_RNA) where: Base-Base interactions energy: -69.586 where: short stacking energy: -35.016 Base-Backbone interact. energy: -0.117 local terms energy: -64.544046 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -3.969 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: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -288.303108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.303108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.303108 (E_RNA) where: Base-Base interactions energy: -178.996 where: short stacking energy: -104.165 Base-Backbone interact. energy: -0.008 local terms energy: -109.299013 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -30.599 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: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -275.919141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.919141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.020108 (E_RNA) where: Base-Base interactions energy: -167.792 where: short stacking energy: -95.530 Base-Backbone interact. energy: -0.026 local terms energy: -108.202213 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -27.194 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: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -275.350845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.350845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.378028 (E_RNA) where: Base-Base interactions energy: -174.859 where: short stacking energy: -97.613 Base-Backbone interact. energy: -0.090 local terms energy: -100.428621 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -29.764 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: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -250.061294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.061294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.134978 (E_RNA) where: Base-Base interactions energy: -151.369 where: short stacking energy: -82.288 Base-Backbone interact. energy: -0.140 local terms energy: -98.626522 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -25.062 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: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -254.781229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.781229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.807790 (E_RNA) where: Base-Base interactions energy: -155.561 where: short stacking energy: -79.951 Base-Backbone interact. energy: -0.090 local terms energy: -99.157148 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -24.230 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: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -209.158163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.158163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.186787 (E_RNA) where: Base-Base interactions energy: -123.384 where: short stacking energy: -64.747 Base-Backbone interact. energy: 0.328 local terms energy: -86.130602 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -13.542 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -18.147 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: 1 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -169.553619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.553619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.667907 (E_RNA) where: Base-Base interactions energy: -91.156 where: short stacking energy: -62.878 Base-Backbone interact. energy: 1.862 local terms energy: -80.373911 where: bonds (distance) C4'-P energy: -13.240 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -10.284 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: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -153.110217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.110217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.192831 (E_RNA) where: Base-Base interactions energy: -86.923 where: short stacking energy: -52.745 Base-Backbone interact. energy: 0.096 local terms energy: -66.366005 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -6.078 tors. eta vs tors. theta energy: -3.463 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: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -144.770075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.770075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.770075 (E_RNA) where: Base-Base interactions energy: -72.046 where: short stacking energy: -41.021 Base-Backbone interact. energy: -0.151 local terms energy: -72.572842 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -8.176 tors. eta vs tors. theta energy: -4.960 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: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -144.392867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.392867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.407743 (E_RNA) where: Base-Base interactions energy: -71.704 where: short stacking energy: -43.274 Base-Backbone interact. energy: 0.005 local terms energy: -72.708873 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: -3.356 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: 377 Temperature: 0.900000 Total energy: -307.869080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.869080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.869080 (E_RNA) where: Base-Base interactions energy: -195.625 where: short stacking energy: -111.201 Base-Backbone interact. energy: -0.000 local terms energy: -112.244012 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -32.291 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: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -281.641037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.641037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.693404 (E_RNA) where: Base-Base interactions energy: -182.955 where: short stacking energy: -92.532 Base-Backbone interact. energy: -0.164 local terms energy: -98.573936 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -24.478 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: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -292.018876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.018876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.169838 (E_RNA) where: Base-Base interactions energy: -177.297 where: short stacking energy: -106.276 Base-Backbone interact. energy: -0.019 local terms energy: -114.854243 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -32.396 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: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -264.564877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.564877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.718424 (E_RNA) where: Base-Base interactions energy: -160.953 where: short stacking energy: -81.337 Base-Backbone interact. energy: -0.640 local terms energy: -103.125488 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -24.791 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: 5, replica: 9 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -265.345061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.345061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.345061 (E_RNA) where: Base-Base interactions energy: -162.327 where: short stacking energy: -95.393 Base-Backbone interact. energy: -0.003 local terms energy: -103.014469 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -8.711 tors. eta vs tors. theta energy: -27.563 Dist. restrs. and SS energy: 0.000 (S_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: 377 Temperature: 1.150000 Total energy: -200.821785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.821785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.821785 (E_RNA) where: Base-Base interactions energy: -115.259 where: short stacking energy: -68.837 Base-Backbone interact. energy: -0.225 local terms energy: -85.338023 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -16.067 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: 7, replica: 1 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -171.898901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.898901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.898901 (E_RNA) where: Base-Base interactions energy: -91.446 where: short stacking energy: -54.024 Base-Backbone interact. energy: -0.207 local terms energy: -80.245515 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -16.288 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -7.546 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: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -164.058637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.058637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.101202 (E_RNA) where: Base-Base interactions energy: -90.232 where: short stacking energy: -62.788 Base-Backbone interact. energy: 0.415 local terms energy: -74.283881 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -11.246 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -11.983 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: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -144.045829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.045829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.146277 (E_RNA) where: Base-Base interactions energy: -66.377 where: short stacking energy: -41.357 Base-Backbone interact. energy: -0.070 local terms energy: -77.698814 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: -9.883 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: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -142.461524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.461524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.461524 (E_RNA) where: Base-Base interactions energy: -70.656 where: short stacking energy: -39.435 Base-Backbone interact. energy: 0.323 local terms energy: -72.128592 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -13.974 flat angles P-C4'-P energy: -7.315 tors. eta vs tors. theta energy: -7.758 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: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -298.590219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.590219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.590219 (E_RNA) where: Base-Base interactions energy: -195.051 where: short stacking energy: -104.549 Base-Backbone interact. energy: 0.311 local terms energy: -103.850358 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -27.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -296.577733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.577733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.591119 (E_RNA) where: Base-Base interactions energy: -188.515 where: short stacking energy: -108.392 Base-Backbone interact. energy: -0.009 local terms energy: -108.067219 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -33.003 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: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -274.279820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.279820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.283583 (E_RNA) where: Base-Base interactions energy: -168.024 where: short stacking energy: -82.538 Base-Backbone interact. energy: -0.006 local terms energy: -106.253439 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -21.606 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: 378 Temperature: 1.050000 Total energy: -275.540340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.540340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.636301 (E_RNA) where: Base-Base interactions energy: -168.053 where: short stacking energy: -92.597 Base-Backbone interact. energy: -0.037 local terms energy: -107.546316 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -25.659 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: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -244.293338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.293338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.308798 (E_RNA) where: Base-Base interactions energy: -144.767 where: short stacking energy: -75.989 Base-Backbone interact. energy: -0.118 local terms energy: -99.423421 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -24.735 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: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -204.171188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.171188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.294195 (E_RNA) where: Base-Base interactions energy: -125.444 where: short stacking energy: -64.472 Base-Backbone interact. energy: 1.024 local terms energy: -79.874069 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -14.439 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: 7, replica: 1 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -199.004167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.004167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.004167 (E_RNA) where: Base-Base interactions energy: -124.465 where: short stacking energy: -64.202 Base-Backbone interact. energy: -0.369 local terms energy: -74.169468 where: bonds (distance) C4'-P energy: -13.276 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -12.443 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: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -142.279140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.279140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.448315 (E_RNA) where: Base-Base interactions energy: -71.024 where: short stacking energy: -40.938 Base-Backbone interact. energy: -0.463 local terms energy: -70.961033 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: 0.083 tors. eta vs tors. theta energy: -7.462 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: 9, replica: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -158.337631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.337631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.358276 (E_RNA) where: Base-Base interactions energy: -92.013 where: short stacking energy: -54.729 Base-Backbone interact. energy: 2.184 local terms energy: -68.529396 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -14.006 flat angles P-C4'-P energy: -7.668 tors. eta vs tors. theta energy: -10.249 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: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -99.695323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.695323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.546000 (E_RNA) where: Base-Base interactions energy: -47.153 where: short stacking energy: -43.088 Base-Backbone interact. energy: -0.359 local terms energy: -56.034468 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -0.228 tors. eta vs tors. theta energy: -1.765 Dist. restrs. and SS energy: 3.851 (S_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: 379 Temperature: 0.900000 Total energy: -294.523932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.523932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.534633 (E_RNA) where: Base-Base interactions energy: -183.867 where: short stacking energy: -102.735 Base-Backbone interact. energy: -0.001 local terms energy: -110.666311 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -31.640 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: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -277.289467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.289467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.293673 (E_RNA) where: Base-Base interactions energy: -178.153 where: short stacking energy: -95.974 Base-Backbone interact. energy: -0.028 local terms energy: -99.112032 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -26.653 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: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -278.541393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.541393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.842243 (E_RNA) where: Base-Base interactions energy: -174.921 where: short stacking energy: -99.406 Base-Backbone interact. energy: -0.074 local terms energy: -103.848049 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -26.920 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: 4, replica: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -279.747667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.747667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.775175 (E_RNA) where: Base-Base interactions energy: -175.732 where: short stacking energy: -92.023 Base-Backbone interact. energy: 0.623 local terms energy: -104.665739 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -30.003 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: 5, replica: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -247.479655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.479655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.479655 (E_RNA) where: Base-Base interactions energy: -145.835 where: short stacking energy: -74.231 Base-Backbone interact. energy: 0.336 local terms energy: -101.980875 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -20.623 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: 6, replica: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -193.383976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.383976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.945264 (E_RNA) where: Base-Base interactions energy: -103.275 where: short stacking energy: -60.317 Base-Backbone interact. energy: -0.091 local terms energy: -90.578866 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -16.087 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: 7, replica: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -179.728332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.728332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.729644 (E_RNA) where: Base-Base interactions energy: -99.806 where: short stacking energy: -59.610 Base-Backbone interact. energy: -0.466 local terms energy: -79.457303 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -9.690 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: 379 Temperature: 1.250000 Total energy: -166.922130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.922130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.011572 (E_RNA) where: Base-Base interactions energy: -79.723 where: short stacking energy: -49.871 Base-Backbone interact. energy: -1.021 local terms energy: -86.267075 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -10.848 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: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -150.150762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.150762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.150762 (E_RNA) where: Base-Base interactions energy: -80.102 where: short stacking energy: -45.211 Base-Backbone interact. energy: -0.214 local terms energy: -69.834786 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -4.952 tors. eta vs tors. theta energy: -5.268 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: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -134.448591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.448591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.457402 (E_RNA) where: Base-Base interactions energy: -59.832 where: short stacking energy: -36.235 Base-Backbone interact. energy: -0.205 local terms energy: -74.420803 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -2.135 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: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -288.551174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.551174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.565509 (E_RNA) where: Base-Base interactions energy: -171.107 where: short stacking energy: -95.289 Base-Backbone interact. energy: -0.005 local terms energy: -117.454007 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -32.048 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: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -281.178053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.178053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.199250 (E_RNA) where: Base-Base interactions energy: -178.790 where: short stacking energy: -103.782 Base-Backbone interact. energy: -0.001 local terms energy: -102.408287 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -30.659 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: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -263.136488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.136488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.136488 (E_RNA) where: Base-Base interactions energy: -163.906 where: short stacking energy: -84.896 Base-Backbone interact. energy: -0.044 local terms energy: -99.185866 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -22.750 Dist. restrs. and SS energy: 0.000 (S_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: 380 Temperature: 1.050000 Total energy: -268.547683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.547683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.901640 (E_RNA) where: Base-Base interactions energy: -167.768 where: short stacking energy: -96.063 Base-Backbone interact. energy: 0.313 local terms energy: -101.445897 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -27.690 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: 5, replica: 9 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -243.875431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.875431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.909851 (E_RNA) where: Base-Base interactions energy: -151.615 where: short stacking energy: -79.667 Base-Backbone interact. energy: -0.016 local terms energy: -92.278949 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -14.527 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -28.097 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: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -205.678259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.678259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.678259 (E_RNA) where: Base-Base interactions energy: -126.104 where: short stacking energy: -59.877 Base-Backbone interact. energy: -0.804 local terms energy: -78.769651 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -12.697 Dist. restrs. and SS energy: 0.000 (S_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: 380 Temperature: 1.200000 Total energy: -165.978921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.978921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.998041 (E_RNA) where: Base-Base interactions energy: -98.147 where: short stacking energy: -65.512 Base-Backbone interact. energy: -0.374 local terms energy: -67.476722 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -13.559 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -12.011 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: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -159.072996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.072996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.100941 (E_RNA) where: Base-Base interactions energy: -87.206 where: short stacking energy: -52.995 Base-Backbone interact. energy: -0.238 local terms energy: -71.656103 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -5.804 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: 4 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -135.633020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.633020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.691717 (E_RNA) where: Base-Base interactions energy: -70.448 where: short stacking energy: -40.173 Base-Backbone interact. energy: -0.477 local terms energy: -64.766499 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -7.971 tors. eta vs tors. theta energy: -0.063 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: 380 Temperature: 1.350000 Total energy: -141.793051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.793051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.793051 (E_RNA) where: Base-Base interactions energy: -76.576 where: short stacking energy: -35.792 Base-Backbone interact. energy: -0.191 local terms energy: -65.026314 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -6.672 tors. eta vs tors. theta energy: -1.183 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: 1, replica: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -295.178832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.178832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.178832 (E_RNA) where: Base-Base interactions energy: -181.135 where: short stacking energy: -102.352 Base-Backbone interact. energy: -0.003 local terms energy: -114.041054 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -31.122 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: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -279.809483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.809483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.834189 (E_RNA) where: Base-Base interactions energy: -178.955 where: short stacking energy: -98.673 Base-Backbone interact. energy: -0.785 local terms energy: -100.094324 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -25.603 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: 381 Temperature: 1.000000 Total energy: -275.896115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.896115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.896115 (E_RNA) where: Base-Base interactions energy: -174.131 where: short stacking energy: -92.679 Base-Backbone interact. energy: -0.029 local terms energy: -101.735661 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -24.976 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: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -266.514022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.514022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.514022 (E_RNA) where: Base-Base interactions energy: -166.856 where: short stacking energy: -87.521 Base-Backbone interact. energy: -0.245 local terms energy: -99.412680 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -22.066 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: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -245.105609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.105609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.130812 (E_RNA) where: Base-Base interactions energy: -152.249 where: short stacking energy: -72.449 Base-Backbone interact. energy: 0.183 local terms energy: -93.064249 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -22.878 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: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -221.644769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.644769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.644769 (E_RNA) where: Base-Base interactions energy: -138.088 where: short stacking energy: -69.446 Base-Backbone interact. energy: 0.321 local terms energy: -83.877676 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -12.328 flat angles C4'-P-C4' energy: -16.975 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -19.697 Dist. restrs. and SS energy: 0.000 (S_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: 381 Temperature: 1.200000 Total energy: -166.689025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.689025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.230739 (E_RNA) where: Base-Base interactions energy: -99.922 where: short stacking energy: -55.079 Base-Backbone interact. energy: -0.159 local terms energy: -67.149405 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: -9.574 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: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -159.143281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.143281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.300755 (E_RNA) where: Base-Base interactions energy: -83.659 where: short stacking energy: -60.279 Base-Backbone interact. energy: -0.017 local terms energy: -75.624885 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -13.963 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: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -143.194104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.194104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.194104 (E_RNA) where: Base-Base interactions energy: -72.525 where: short stacking energy: -38.172 Base-Backbone interact. energy: -0.749 local terms energy: -69.919844 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -6.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -132.151166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.151166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.151166 (E_RNA) where: Base-Base interactions energy: -75.153 where: short stacking energy: -38.094 Base-Backbone interact. energy: -0.380 local terms energy: -56.617907 where: bonds (distance) C4'-P energy: -9.232 bonds (distance) P-C4' energy: -14.521 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: 1.187 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: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -284.967268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.967268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.994891 (E_RNA) where: Base-Base interactions energy: -172.616 where: short stacking energy: -97.780 Base-Backbone interact. energy: 1.033 local terms energy: -113.412100 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -27.863 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: 382 Temperature: 0.950000 Total energy: -286.977920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.977920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.017185 (E_RNA) where: Base-Base interactions energy: -184.037 where: short stacking energy: -96.145 Base-Backbone interact. energy: -0.225 local terms energy: -102.755598 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -27.076 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: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -274.318541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.318541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.355189 (E_RNA) where: Base-Base interactions energy: -180.222 where: short stacking energy: -95.561 Base-Backbone interact. energy: -0.267 local terms energy: -93.866345 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -25.176 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: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -273.156507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.156507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.229433 (E_RNA) where: Base-Base interactions energy: -168.187 where: short stacking energy: -101.391 Base-Backbone interact. energy: 0.817 local terms energy: -105.858808 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -27.238 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: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -225.559053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.559053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.577430 (E_RNA) where: Base-Base interactions energy: -137.155 where: short stacking energy: -69.377 Base-Backbone interact. energy: 0.046 local terms energy: -88.468886 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -19.424 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: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -234.932908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.932908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.040271 (E_RNA) where: Base-Base interactions energy: -148.516 where: short stacking energy: -80.806 Base-Backbone interact. energy: -0.146 local terms energy: -86.378450 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -20.435 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: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -162.274032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.274032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.440224 (E_RNA) where: Base-Base interactions energy: -93.160 where: short stacking energy: -54.840 Base-Backbone interact. energy: -0.118 local terms energy: -69.162196 where: bonds (distance) C4'-P energy: -11.077 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -7.731 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: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -150.956170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.956170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.956170 (E_RNA) where: Base-Base interactions energy: -72.184 where: short stacking energy: -42.355 Base-Backbone interact. energy: -0.151 local terms energy: -78.621453 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -8.759 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: 9, replica: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -153.771595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.771595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.771595 (E_RNA) where: Base-Base interactions energy: -84.215 where: short stacking energy: -41.481 Base-Backbone interact. energy: -0.683 local terms energy: -68.873419 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -3.703 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: 10, replica: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -146.214151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.214151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.535731 (E_RNA) where: Base-Base interactions energy: -81.127 where: short stacking energy: -46.628 Base-Backbone interact. energy: -0.350 local terms energy: -65.058229 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -6.700 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: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -291.064397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.064397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.098860 (E_RNA) where: Base-Base interactions energy: -179.502 where: short stacking energy: -98.040 Base-Backbone interact. energy: -0.148 local terms energy: -111.449190 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -25.833 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: 2, replica: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -290.314079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.314079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.314079 (E_RNA) where: Base-Base interactions energy: -184.659 where: short stacking energy: -103.711 Base-Backbone interact. energy: -0.007 local terms energy: -105.648134 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -29.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -265.998130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.998130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.998130 (E_RNA) where: Base-Base interactions energy: -163.758 where: short stacking energy: -88.400 Base-Backbone interact. energy: -0.236 local terms energy: -102.003459 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -16.661 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -9.013 tors. eta vs tors. theta energy: -29.976 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: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -282.693259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.693259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.774649 (E_RNA) where: Base-Base interactions energy: -170.010 where: short stacking energy: -97.970 Base-Backbone interact. energy: -0.037 local terms energy: -112.727824 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -31.378 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: 5, replica: 1 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -217.854951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.854951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.855395 (E_RNA) where: Base-Base interactions energy: -137.146 where: short stacking energy: -69.442 Base-Backbone interact. energy: -0.738 local terms energy: -79.970880 where: bonds (distance) C4'-P energy: -12.329 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -17.949 Dist. restrs. and SS energy: 0.000 (S_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: 383 Temperature: 1.150000 Total energy: -253.881234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.881234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.887386 (E_RNA) where: Base-Base interactions energy: -156.041 where: short stacking energy: -84.236 Base-Backbone interact. energy: 0.080 local terms energy: -97.926336 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -23.543 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: 4 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -174.066611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.066611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.086632 (E_RNA) where: Base-Base interactions energy: -93.785 where: short stacking energy: -64.898 Base-Backbone interact. energy: -0.077 local terms energy: -80.224406 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -8.468 tors. eta vs tors. theta energy: -13.136 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: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -155.630776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.630776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.820984 (E_RNA) where: Base-Base interactions energy: -85.535 where: short stacking energy: -32.898 Base-Backbone interact. energy: -0.186 local terms energy: -70.100621 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -14.630 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -4.448 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: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -153.399742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.399742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.399742 (E_RNA) where: Base-Base interactions energy: -82.634 where: short stacking energy: -52.649 Base-Backbone interact. energy: 2.442 local terms energy: -73.207830 where: bonds (distance) C4'-P energy: -12.584 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -13.036 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: 10, replica: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -156.008951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.008951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.008951 (E_RNA) where: Base-Base interactions energy: -84.480 where: short stacking energy: -48.064 Base-Backbone interact. energy: -0.388 local terms energy: -71.141157 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -9.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -287.817556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.817556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.852438 (E_RNA) where: Base-Base interactions energy: -178.367 where: short stacking energy: -96.571 Base-Backbone interact. energy: -0.077 local terms energy: -109.408174 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -24.742 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: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -300.521942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.521942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.541202 (E_RNA) where: Base-Base interactions energy: -192.865 where: short stacking energy: -116.928 Base-Backbone interact. energy: -0.050 local terms energy: -107.626330 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -32.109 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: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -280.913698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.913698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.925852 (E_RNA) where: Base-Base interactions energy: -176.502 where: short stacking energy: -100.702 Base-Backbone interact. energy: -0.208 local terms energy: -104.215534 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -27.481 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: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -283.935013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.935013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.261251 (E_RNA) where: Base-Base interactions energy: -181.790 where: short stacking energy: -95.171 Base-Backbone interact. energy: -0.174 local terms energy: -102.298033 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -29.229 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: 5, replica: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -253.103119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.103119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.278974 (E_RNA) where: Base-Base interactions energy: -164.226 where: short stacking energy: -90.846 Base-Backbone interact. energy: -0.107 local terms energy: -88.946489 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -7.868 tors. eta vs tors. theta energy: -24.983 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: 6, replica: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -247.349060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.349060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.349060 (E_RNA) where: Base-Base interactions energy: -158.504 where: short stacking energy: -87.857 Base-Backbone interact. energy: -0.190 local terms energy: -88.655225 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -20.758 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: 7, replica: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -164.958808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.958808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.039681 (E_RNA) where: Base-Base interactions energy: -95.708 where: short stacking energy: -55.092 Base-Backbone interact. energy: 0.138 local terms energy: -69.469529 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -15.323 flat angles C4'-P-C4' energy: -12.612 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -12.496 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: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -146.099402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.099402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.148929 (E_RNA) where: Base-Base interactions energy: -81.970 where: short stacking energy: -52.579 Base-Backbone interact. energy: -0.041 local terms energy: -64.138308 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -13.890 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -5.322 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: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -136.235886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.235886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.247257 (E_RNA) where: Base-Base interactions energy: -65.744 where: short stacking energy: -33.425 Base-Backbone interact. energy: -0.698 local terms energy: -69.805253 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -0.824 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: 384 Temperature: 1.350000 Total energy: -136.860109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.860109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.870999 (E_RNA) where: Base-Base interactions energy: -71.841 where: short stacking energy: -41.730 Base-Backbone interact. energy: 0.154 local terms energy: -65.183340 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: 3.377 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: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -284.733411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.733411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.733411 (E_RNA) where: Base-Base interactions energy: -176.377 where: short stacking energy: -98.067 Base-Backbone interact. energy: -0.021 local terms energy: -108.335385 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -28.256 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: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -292.105126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.105126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.151646 (E_RNA) where: Base-Base interactions energy: -184.414 where: short stacking energy: -102.742 Base-Backbone interact. energy: -0.065 local terms energy: -107.673032 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -29.480 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: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -284.116240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.116240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.116240 (E_RNA) where: Base-Base interactions energy: -176.386 where: short stacking energy: -100.846 Base-Backbone interact. energy: -0.102 local terms energy: -107.628675 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -28.593 Dist. restrs. and SS energy: 0.000 (S_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: 385 Temperature: 1.050000 Total energy: -258.142905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.142905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.357258 (E_RNA) where: Base-Base interactions energy: -158.206 where: short stacking energy: -89.159 Base-Backbone interact. energy: -0.110 local terms energy: -100.041013 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -23.482 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: 5, replica: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -262.277627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.277627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.277627 (E_RNA) where: Base-Base interactions energy: -164.472 where: short stacking energy: -89.091 Base-Backbone interact. energy: -0.221 local terms energy: -97.584950 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -25.728 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: 6, replica: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -251.713000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.713000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.713000 (E_RNA) where: Base-Base interactions energy: -154.554 where: short stacking energy: -70.639 Base-Backbone interact. energy: -0.080 local terms energy: -97.078595 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -19.527 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: 7, replica: 4 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -173.791348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.791348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.848647 (E_RNA) where: Base-Base interactions energy: -85.909 where: short stacking energy: -54.252 Base-Backbone interact. energy: -0.028 local terms energy: -87.911549 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -13.433 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: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -142.225036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.225036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.226444 (E_RNA) where: Base-Base interactions energy: -69.356 where: short stacking energy: -41.709 Base-Backbone interact. energy: -0.231 local terms energy: -72.639285 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -9.593 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: 385 Temperature: 1.300000 Total energy: -133.650454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.650454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.805726 (E_RNA) where: Base-Base interactions energy: -68.525 where: short stacking energy: -40.798 Base-Backbone interact. energy: -0.001 local terms energy: -65.280144 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -11.804 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -5.201 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: 10, replica: 6 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -141.578102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.578102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.594525 (E_RNA) where: Base-Base interactions energy: -63.773 where: short stacking energy: -36.332 Base-Backbone interact. energy: -0.190 local terms energy: -77.631381 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -9.332 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: 7 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -295.180861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.180861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.195932 (E_RNA) where: Base-Base interactions energy: -191.800 where: short stacking energy: -109.692 Base-Backbone interact. energy: -0.145 local terms energy: -103.250549 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -30.105 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: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -302.281110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.281110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.453995 (E_RNA) where: Base-Base interactions energy: -194.153 where: short stacking energy: -109.732 Base-Backbone interact. energy: 0.084 local terms energy: -108.385474 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -30.229 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: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -254.144376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.144376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.144376 (E_RNA) where: Base-Base interactions energy: -154.858 where: short stacking energy: -80.488 Base-Backbone interact. energy: -0.085 local terms energy: -99.201602 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -22.958 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: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -264.777572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.777572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.922569 (E_RNA) where: Base-Base interactions energy: -164.398 where: short stacking energy: -84.478 Base-Backbone interact. energy: -0.207 local terms energy: -100.317066 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -27.707 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: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -253.237238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.237238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.365643 (E_RNA) where: Base-Base interactions energy: -160.853 where: short stacking energy: -78.881 Base-Backbone interact. energy: -0.217 local terms energy: -92.295996 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -21.634 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: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -233.868916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.868916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.881536 (E_RNA) where: Base-Base interactions energy: -150.801 where: short stacking energy: -84.335 Base-Backbone interact. energy: -0.435 local terms energy: -82.645499 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -20.850 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: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -179.328044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.328044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.377387 (E_RNA) where: Base-Base interactions energy: -103.455 where: short stacking energy: -64.219 Base-Backbone interact. energy: -0.281 local terms energy: -75.641198 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -11.844 flat angles P-C4'-P energy: -8.781 tors. eta vs tors. theta energy: -18.330 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: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -155.803765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.803765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.803765 (E_RNA) where: Base-Base interactions energy: -78.851 where: short stacking energy: -47.514 Base-Backbone interact. energy: -0.449 local terms energy: -76.504586 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -7.317 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: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -152.725143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.725143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.725143 (E_RNA) where: Base-Base interactions energy: -86.434 where: short stacking energy: -41.012 Base-Backbone interact. energy: -0.091 local terms energy: -66.199474 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -15.472 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -6.541 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: 10, replica: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -122.241040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.241040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.362255 (E_RNA) where: Base-Base interactions energy: -59.813 where: short stacking energy: -35.116 Base-Backbone interact. energy: -0.381 local terms energy: -62.168421 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -10.348 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: 0.382 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: 7 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -296.676420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.676420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.676420 (E_RNA) where: Base-Base interactions energy: -188.704 where: short stacking energy: -100.912 Base-Backbone interact. energy: -0.002 local terms energy: -107.970935 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -31.470 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: 2, replica: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -286.561538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.561538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.911470 (E_RNA) where: Base-Base interactions energy: -182.437 where: short stacking energy: -94.665 Base-Backbone interact. energy: 0.076 local terms energy: -104.550248 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -28.157 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: 3, replica: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -266.247321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.247321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.247321 (E_RNA) where: Base-Base interactions energy: -165.346 where: short stacking energy: -81.465 Base-Backbone interact. energy: -0.052 local terms energy: -100.849256 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -23.717 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: 387 Temperature: 1.050000 Total energy: -249.860100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.860100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.865112 (E_RNA) where: Base-Base interactions energy: -163.620 where: short stacking energy: -85.521 Base-Backbone interact. energy: 0.869 local terms energy: -87.114051 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -15.520 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -19.962 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: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -241.496308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.496308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.540030 (E_RNA) where: Base-Base interactions energy: -144.991 where: short stacking energy: -73.923 Base-Backbone interact. energy: -0.098 local terms energy: -96.451174 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -21.603 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: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -214.861408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.861408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.887160 (E_RNA) where: Base-Base interactions energy: -124.287 where: short stacking energy: -66.331 Base-Backbone interact. energy: -0.006 local terms energy: -90.594662 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -17.400 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: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -153.402209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.402209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.402209 (E_RNA) where: Base-Base interactions energy: -87.731 where: short stacking energy: -43.083 Base-Backbone interact. energy: -0.675 local terms energy: -64.996181 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -14.350 flat angles P-C4'-P energy: -8.081 tors. eta vs tors. theta energy: -6.135 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: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -162.163739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.163739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.183523 (E_RNA) where: Base-Base interactions energy: -87.996 where: short stacking energy: -48.601 Base-Backbone interact. energy: -0.919 local terms energy: -73.269059 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -14.008 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -8.078 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: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -153.744755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.744755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.819639 (E_RNA) where: Base-Base interactions energy: -81.617 where: short stacking energy: -50.864 Base-Backbone interact. energy: -0.231 local terms energy: -71.971968 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -6.971 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: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -122.683384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.683384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.142837 (E_RNA) where: Base-Base interactions energy: -63.514 where: short stacking energy: -36.862 Base-Backbone interact. energy: -0.278 local terms energy: -59.350206 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: 2.383 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: 1, replica: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -290.997708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.997708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.997708 (E_RNA) where: Base-Base interactions energy: -181.671 where: short stacking energy: -94.666 Base-Backbone interact. energy: 0.145 local terms energy: -109.471510 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -26.670 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: 2, replica: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -301.162296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.162296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.242871 (E_RNA) where: Base-Base interactions energy: -184.302 where: short stacking energy: -106.630 Base-Backbone interact. energy: -0.635 local terms energy: -116.305515 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -31.879 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: 3, replica: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -273.426320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.426320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.476387 (E_RNA) where: Base-Base interactions energy: -165.126 where: short stacking energy: -83.318 Base-Backbone interact. energy: 2.023 local terms energy: -110.373242 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -28.076 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: 388 Temperature: 1.050000 Total energy: -272.432689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.432689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.432689 (E_RNA) where: Base-Base interactions energy: -172.102 where: short stacking energy: -97.472 Base-Backbone interact. energy: 0.403 local terms energy: -100.733689 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -27.948 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: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -259.958470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.958470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.971309 (E_RNA) where: Base-Base interactions energy: -160.103 where: short stacking energy: -86.875 Base-Backbone interact. energy: -0.250 local terms energy: -99.618395 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -25.975 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: 388 Temperature: 1.150000 Total energy: -240.564715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.564715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.564715 (E_RNA) where: Base-Base interactions energy: -149.965 where: short stacking energy: -74.679 Base-Backbone interact. energy: -0.105 local terms energy: -90.493966 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -18.871 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: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -220.974034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.974034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.975917 (E_RNA) where: Base-Base interactions energy: -132.588 where: short stacking energy: -68.916 Base-Backbone interact. energy: -1.279 local terms energy: -87.108712 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -15.553 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: 388 Temperature: 1.250000 Total energy: -161.731248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.731248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.737645 (E_RNA) where: Base-Base interactions energy: -87.542 where: short stacking energy: -56.546 Base-Backbone interact. energy: -0.217 local terms energy: -73.978092 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -8.854 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: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -137.740156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.740156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.740156 (E_RNA) where: Base-Base interactions energy: -77.032 where: short stacking energy: -47.474 Base-Backbone interact. energy: -0.346 local terms energy: -60.361460 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -9.442 flat angles P-C4'-P energy: -5.628 tors. eta vs tors. theta energy: -7.670 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: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -146.569540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.569540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.714578 (E_RNA) where: Base-Base interactions energy: -82.720 where: short stacking energy: -43.482 Base-Backbone interact. energy: -0.283 local terms energy: -63.711654 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -13.075 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -0.487 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: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -286.173177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.173177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.255832 (E_RNA) where: Base-Base interactions energy: -180.484 where: short stacking energy: -105.885 Base-Backbone interact. energy: -0.031 local terms energy: -105.740661 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -28.362 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: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -276.269828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.269828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.273350 (E_RNA) where: Base-Base interactions energy: -175.517 where: short stacking energy: -100.950 Base-Backbone interact. energy: 0.128 local terms energy: -100.884473 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -25.056 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: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -285.927538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.927538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.975443 (E_RNA) where: Base-Base interactions energy: -176.871 where: short stacking energy: -96.906 Base-Backbone interact. energy: -0.047 local terms energy: -109.057553 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -30.951 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: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -262.232286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.232286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.312020 (E_RNA) where: Base-Base interactions energy: -161.408 where: short stacking energy: -86.565 Base-Backbone interact. energy: -0.124 local terms energy: -100.780538 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -28.404 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: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -260.690341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.690341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.690341 (E_RNA) where: Base-Base interactions energy: -163.954 where: short stacking energy: -92.286 Base-Backbone interact. energy: -0.033 local terms energy: -96.703536 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -27.880 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: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -243.377017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.377017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.512013 (E_RNA) where: Base-Base interactions energy: -146.854 where: short stacking energy: -77.313 Base-Backbone interact. energy: -0.375 local terms energy: -96.282849 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -20.047 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: 7, replica: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -224.257428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.257428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.258280 (E_RNA) where: Base-Base interactions energy: -132.629 where: short stacking energy: -61.946 Base-Backbone interact. energy: -0.234 local terms energy: -91.395435 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -18.189 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: 8, replica: 6 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -142.108866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.108866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.409927 (E_RNA) where: Base-Base interactions energy: -70.478 where: short stacking energy: -45.084 Base-Backbone interact. energy: -0.388 local terms energy: -71.543757 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -7.200 tors. eta vs tors. theta energy: -6.810 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: 9, replica: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -154.399542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.399542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.399542 (E_RNA) where: Base-Base interactions energy: -84.462 where: short stacking energy: -48.148 Base-Backbone interact. energy: 0.472 local terms energy: -70.410121 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -6.851 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: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -133.732978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.732978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.855634 (E_RNA) where: Base-Base interactions energy: -66.663 where: short stacking energy: -30.578 Base-Backbone interact. energy: -0.413 local terms energy: -66.779918 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -15.391 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -4.458 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: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -296.741152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.741152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.741152 (E_RNA) where: Base-Base interactions energy: -193.020 where: short stacking energy: -106.661 Base-Backbone interact. energy: -0.241 local terms energy: -103.480222 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -29.241 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: 2, replica: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -291.037190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.037190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.062277 (E_RNA) where: Base-Base interactions energy: -182.761 where: short stacking energy: -108.380 Base-Backbone interact. energy: 0.072 local terms energy: -108.373285 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -32.954 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: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -273.376992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.376992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.423670 (E_RNA) where: Base-Base interactions energy: -177.955 where: short stacking energy: -95.486 Base-Backbone interact. energy: -0.027 local terms energy: -95.441115 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -18.166 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -26.888 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: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -257.325157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.325157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.344443 (E_RNA) where: Base-Base interactions energy: -155.027 where: short stacking energy: -86.272 Base-Backbone interact. energy: 0.029 local terms energy: -102.346272 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -23.369 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: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -246.682140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.682140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.682140 (E_RNA) where: Base-Base interactions energy: -150.804 where: short stacking energy: -74.230 Base-Backbone interact. energy: -0.428 local terms energy: -95.450223 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -19.862 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: 6, replica: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -238.761569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.761569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.761569 (E_RNA) where: Base-Base interactions energy: -150.876 where: short stacking energy: -74.518 Base-Backbone interact. energy: -0.070 local terms energy: -87.815419 where: bonds (distance) C4'-P energy: -11.782 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -22.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -145.633054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.633054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.739702 (E_RNA) where: Base-Base interactions energy: -73.701 where: short stacking energy: -43.452 Base-Backbone interact. energy: -0.203 local terms energy: -71.835696 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -4.675 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: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -153.444809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.444809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.563041 (E_RNA) where: Base-Base interactions energy: -78.331 where: short stacking energy: -37.825 Base-Backbone interact. energy: -0.102 local terms energy: -75.130906 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -5.334 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: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -142.266909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.266909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.268749 (E_RNA) where: Base-Base interactions energy: -68.015 where: short stacking energy: -28.891 Base-Backbone interact. energy: -0.674 local terms energy: -73.580554 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: 3.974 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: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -140.962088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.962088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.962088 (E_RNA) where: Base-Base interactions energy: -67.307 where: short stacking energy: -40.940 Base-Backbone interact. energy: -0.584 local terms energy: -73.070736 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -5.425 tors. eta vs tors. theta energy: -7.150 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: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -288.573753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.573753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.593693 (E_RNA) where: Base-Base interactions energy: -177.568 where: short stacking energy: -96.300 Base-Backbone interact. energy: -0.033 local terms energy: -110.992498 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -25.765 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: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -283.476074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.476074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.599908 (E_RNA) where: Base-Base interactions energy: -176.062 where: short stacking energy: -99.668 Base-Backbone interact. energy: -0.001 local terms energy: -107.537429 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -31.762 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: 3, replica: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -272.465284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.465284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.554767 (E_RNA) where: Base-Base interactions energy: -171.861 where: short stacking energy: -98.470 Base-Backbone interact. energy: -0.136 local terms energy: -100.557887 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -28.874 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: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -253.559557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.559557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.570933 (E_RNA) where: Base-Base interactions energy: -163.462 where: short stacking energy: -87.731 Base-Backbone interact. energy: -0.118 local terms energy: -89.991120 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -7.164 tors. eta vs tors. theta energy: -22.868 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: 391 Temperature: 1.100000 Total energy: -262.772044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.772044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.809523 (E_RNA) where: Base-Base interactions energy: -167.365 where: short stacking energy: -94.026 Base-Backbone interact. energy: -0.027 local terms energy: -95.416634 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -23.195 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: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -240.879867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.879867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.955895 (E_RNA) where: Base-Base interactions energy: -146.831 where: short stacking energy: -73.465 Base-Backbone interact. energy: -0.154 local terms energy: -93.971659 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -22.069 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: 391 Temperature: 1.200000 Total energy: -150.970691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.970691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.055114 (E_RNA) where: Base-Base interactions energy: -76.793 where: short stacking energy: -46.262 Base-Backbone interact. energy: -0.151 local terms energy: -74.110686 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -2.981 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: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -147.024683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.024683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.112647 (E_RNA) where: Base-Base interactions energy: -74.965 where: short stacking energy: -47.536 Base-Backbone interact. energy: 0.097 local terms energy: -72.245447 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -6.394 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: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -130.535765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.535765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.535765 (E_RNA) where: Base-Base interactions energy: -62.559 where: short stacking energy: -37.594 Base-Backbone interact. energy: -0.188 local terms energy: -67.788770 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -12.482 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: 1.233 Dist. restrs. and SS energy: 0.000 (S_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: 391 Temperature: 1.350000 Total energy: -154.876389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.876389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.091171 (E_RNA) where: Base-Base interactions energy: -79.444 where: short stacking energy: -44.756 Base-Backbone interact. energy: 1.706 local terms energy: -77.353353 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -13.493 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: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -298.454541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.454541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.459982 (E_RNA) where: Base-Base interactions energy: -183.479 where: short stacking energy: -99.431 Base-Backbone interact. energy: -0.012 local terms energy: -114.969458 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -26.924 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: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -295.289536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.289536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.295333 (E_RNA) where: Base-Base interactions energy: -184.007 where: short stacking energy: -105.107 Base-Backbone interact. energy: -0.009 local terms energy: -111.279017 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -28.147 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: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -271.080862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.080862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.129885 (E_RNA) where: Base-Base interactions energy: -169.444 where: short stacking energy: -89.637 Base-Backbone interact. energy: 0.140 local terms energy: -101.826080 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -16.845 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -25.329 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: 392 Temperature: 1.050000 Total energy: -260.505592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.505592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.532950 (E_RNA) where: Base-Base interactions energy: -159.314 where: short stacking energy: -89.560 Base-Backbone interact. energy: -0.113 local terms energy: -101.105666 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -25.134 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: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -251.859725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.859725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.859725 (E_RNA) where: Base-Base interactions energy: -155.802 where: short stacking energy: -85.002 Base-Backbone interact. energy: -0.012 local terms energy: -96.046532 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -25.650 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: 6, replica: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -247.363122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.363122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.555879 (E_RNA) where: Base-Base interactions energy: -150.236 where: short stacking energy: -75.093 Base-Backbone interact. energy: -0.139 local terms energy: -97.180695 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -21.777 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: 7, replica: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -164.322585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.322585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.322585 (E_RNA) where: Base-Base interactions energy: -90.000 where: short stacking energy: -61.663 Base-Backbone interact. energy: 1.668 local terms energy: -75.990004 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -11.463 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: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -140.247848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.247848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.254794 (E_RNA) where: Base-Base interactions energy: -62.951 where: short stacking energy: -38.239 Base-Backbone interact. energy: -0.122 local terms energy: -77.181778 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -5.258 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: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -165.876972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.876972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.876972 (E_RNA) where: Base-Base interactions energy: -101.926 where: short stacking energy: -56.465 Base-Backbone interact. energy: -0.166 local terms energy: -63.785200 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -6.197 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: 10, replica: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -113.259574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.259574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.929668 (E_RNA) where: Base-Base interactions energy: -51.205 where: short stacking energy: -29.356 Base-Backbone interact. energy: -0.461 local terms energy: -63.263919 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -6.808 tors. eta vs tors. theta energy: -2.234 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -285.834090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.834090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.870847 (E_RNA) where: Base-Base interactions energy: -174.235 where: short stacking energy: -96.653 Base-Backbone interact. energy: -0.024 local terms energy: -111.611662 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -26.936 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: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -285.832848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.832848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.002529 (E_RNA) where: Base-Base interactions energy: -184.023 where: short stacking energy: -96.778 Base-Backbone interact. energy: -0.045 local terms energy: -101.934316 where: bonds (distance) C4'-P energy: -10.952 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -32.903 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: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -277.449227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.449227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.455236 (E_RNA) where: Base-Base interactions energy: -177.048 where: short stacking energy: -92.671 Base-Backbone interact. energy: -0.091 local terms energy: -100.315631 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -28.593 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: 393 Temperature: 1.050000 Total energy: -259.237042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.237042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.265886 (E_RNA) where: Base-Base interactions energy: -158.092 where: short stacking energy: -84.529 Base-Backbone interact. energy: -0.003 local terms energy: -101.171131 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -23.726 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: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -267.691488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.691488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.704112 (E_RNA) where: Base-Base interactions energy: -153.252 where: short stacking energy: -79.526 Base-Backbone interact. energy: -0.098 local terms energy: -114.354690 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -27.601 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: 393 Temperature: 1.150000 Total energy: -228.117228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.117228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.182942 (E_RNA) where: Base-Base interactions energy: -137.058 where: short stacking energy: -71.634 Base-Backbone interact. energy: -0.183 local terms energy: -90.942232 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -19.915 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: 393 Temperature: 1.200000 Total energy: -169.478746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.478746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.488537 (E_RNA) where: Base-Base interactions energy: -91.461 where: short stacking energy: -53.043 Base-Backbone interact. energy: -0.197 local terms energy: -77.830016 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -8.245 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: 393 Temperature: 1.250000 Total energy: -160.125815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.125815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.260591 (E_RNA) where: Base-Base interactions energy: -84.721 where: short stacking energy: -45.663 Base-Backbone interact. energy: -0.621 local terms energy: -74.918033 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -7.313 tors. eta vs tors. theta energy: -11.018 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: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -141.950117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.950117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.950117 (E_RNA) where: Base-Base interactions energy: -68.544 where: short stacking energy: -33.086 Base-Backbone interact. energy: -0.534 local terms energy: -72.871885 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -16.060 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -9.269 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: 10, replica: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -163.031148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.031148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.093602 (E_RNA) where: Base-Base interactions energy: -90.484 where: short stacking energy: -50.008 Base-Backbone interact. energy: -0.161 local terms energy: -72.448198 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -14.601 flat angles P-C4'-P energy: -5.218 tors. eta vs tors. theta energy: -9.968 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: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -294.791830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.791830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.794162 (E_RNA) where: Base-Base interactions energy: -176.925 where: short stacking energy: -101.550 Base-Backbone interact. energy: -0.041 local terms energy: -117.828078 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -31.903 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: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -272.892061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.892061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.892061 (E_RNA) where: Base-Base interactions energy: -175.247 where: short stacking energy: -93.466 Base-Backbone interact. energy: -0.041 local terms energy: -97.604650 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -26.435 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: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -252.155883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.155883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.156264 (E_RNA) where: Base-Base interactions energy: -150.444 where: short stacking energy: -78.005 Base-Backbone interact. energy: -0.071 local terms energy: -101.640504 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -21.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -277.577849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.577849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.582792 (E_RNA) where: Base-Base interactions energy: -167.468 where: short stacking energy: -96.658 Base-Backbone interact. energy: -0.046 local terms energy: -110.068888 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -26.941 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: 394 Temperature: 1.100000 Total energy: -251.292789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.292789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.328462 (E_RNA) where: Base-Base interactions energy: -154.939 where: short stacking energy: -84.495 Base-Backbone interact. energy: -0.098 local terms energy: -96.291023 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -24.893 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: 394 Temperature: 1.150000 Total energy: -241.148988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.148988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.148988 (E_RNA) where: Base-Base interactions energy: -153.474 where: short stacking energy: -72.678 Base-Backbone interact. energy: -0.253 local terms energy: -87.422012 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -14.322 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -18.430 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: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -160.425787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.425787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.448237 (E_RNA) where: Base-Base interactions energy: -94.787 where: short stacking energy: -54.475 Base-Backbone interact. energy: -0.143 local terms energy: -65.518795 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -2.187 tors. eta vs tors. theta energy: -11.559 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: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -145.558082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.558082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.559900 (E_RNA) where: Base-Base interactions energy: -82.952 where: short stacking energy: -43.453 Base-Backbone interact. energy: 0.063 local terms energy: -62.670150 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -5.410 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -7.405 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: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -180.554100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.554100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.761008 (E_RNA) where: Base-Base interactions energy: -100.504 where: short stacking energy: -50.495 Base-Backbone interact. energy: -0.057 local terms energy: -80.199846 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: -11.921 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: 10, replica: 6 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -144.125894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.125894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.142573 (E_RNA) where: Base-Base interactions energy: -75.987 where: short stacking energy: -42.131 Base-Backbone interact. energy: 0.907 local terms energy: -69.063014 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -13.467 flat angles P-C4'-P energy: -7.548 tors. eta vs tors. theta energy: -9.046 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: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -305.334045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.334045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.334045 (E_RNA) where: Base-Base interactions energy: -188.492 where: short stacking energy: -102.401 Base-Backbone interact. energy: -0.139 local terms energy: -116.702924 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -32.252 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: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -265.935890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.935890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.006972 (E_RNA) where: Base-Base interactions energy: -170.975 where: short stacking energy: -90.207 Base-Backbone interact. energy: -0.010 local terms energy: -95.022003 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -24.618 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: 3, replica: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -254.588289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.588289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.668087 (E_RNA) where: Base-Base interactions energy: -154.865 where: short stacking energy: -81.899 Base-Backbone interact. energy: 0.349 local terms energy: -100.152554 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -26.035 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: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -264.030516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.030516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.035715 (E_RNA) where: Base-Base interactions energy: -164.894 where: short stacking energy: -94.700 Base-Backbone interact. energy: -0.047 local terms energy: -99.094504 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -7.183 tors. eta vs tors. theta energy: -23.586 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: 395 Temperature: 1.100000 Total energy: -253.611579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.611579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.733786 (E_RNA) where: Base-Base interactions energy: -154.379 where: short stacking energy: -76.961 Base-Backbone interact. energy: -0.088 local terms energy: -99.266388 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -24.019 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: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -243.152241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.152241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.152241 (E_RNA) where: Base-Base interactions energy: -148.061 where: short stacking energy: -79.179 Base-Backbone interact. energy: -0.012 local terms energy: -95.078972 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -21.681 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: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -155.055637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.055637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.093668 (E_RNA) where: Base-Base interactions energy: -80.484 where: short stacking energy: -49.756 Base-Backbone interact. energy: -0.532 local terms energy: -74.077494 where: bonds (distance) C4'-P energy: -13.732 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -7.366 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: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -161.550874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.550874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.561704 (E_RNA) where: Base-Base interactions energy: -92.895 where: short stacking energy: -62.689 Base-Backbone interact. energy: -0.698 local terms energy: -67.969447 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -9.231 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: 395 Temperature: 1.300000 Total energy: -147.358804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.358804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.358804 (E_RNA) where: Base-Base interactions energy: -80.468 where: short stacking energy: -31.673 Base-Backbone interact. energy: -0.583 local terms energy: -66.307994 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -8.334 tors. eta vs tors. theta energy: -4.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -139.228377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.228377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.228377 (E_RNA) where: Base-Base interactions energy: -72.394 where: short stacking energy: -35.025 Base-Backbone interact. energy: 0.412 local terms energy: -67.246274 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -13.906 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -2.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -296.247244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.247244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.247244 (E_RNA) where: Base-Base interactions energy: -185.939 where: short stacking energy: -103.523 Base-Backbone interact. energy: -0.171 local terms energy: -110.137376 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -31.567 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: 2, replica: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -274.328042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.328042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.371954 (E_RNA) where: Base-Base interactions energy: -165.084 where: short stacking energy: -82.792 Base-Backbone interact. energy: -0.039 local terms energy: -109.248699 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -26.734 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: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -266.121125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.121125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.147131 (E_RNA) where: Base-Base interactions energy: -159.263 where: short stacking energy: -82.335 Base-Backbone interact. energy: -0.114 local terms energy: -106.769558 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -21.758 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: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -266.274562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.274562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.279796 (E_RNA) where: Base-Base interactions energy: -161.471 where: short stacking energy: -89.039 Base-Backbone interact. energy: -0.108 local terms energy: -104.701294 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -25.867 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: 5 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -249.102590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.102590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.105282 (E_RNA) where: Base-Base interactions energy: -150.416 where: short stacking energy: -82.654 Base-Backbone interact. energy: -0.005 local terms energy: -98.683813 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -23.980 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: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -248.066147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.066147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.090329 (E_RNA) where: Base-Base interactions energy: -150.589 where: short stacking energy: -76.958 Base-Backbone interact. energy: -0.090 local terms energy: -97.411933 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -23.857 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: 396 Temperature: 1.200000 Total energy: -157.043576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.043576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.043576 (E_RNA) where: Base-Base interactions energy: -77.474 where: short stacking energy: -50.436 Base-Backbone interact. energy: -0.444 local terms energy: -79.125584 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -8.251 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: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -150.581875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.581875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.725845 (E_RNA) where: Base-Base interactions energy: -64.054 where: short stacking energy: -35.062 Base-Backbone interact. energy: -1.210 local terms energy: -85.462212 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -8.764 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: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -144.124081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.124081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.223074 (E_RNA) where: Base-Base interactions energy: -61.124 where: short stacking energy: -39.345 Base-Backbone interact. energy: -0.304 local terms energy: -82.795041 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -12.516 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: 10, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -143.442847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.442847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.442847 (E_RNA) where: Base-Base interactions energy: -80.429 where: short stacking energy: -35.245 Base-Backbone interact. energy: -0.253 local terms energy: -62.761072 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -9.377 flat angles P-C4'-P energy: -8.706 tors. eta vs tors. theta energy: -2.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -282.483605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.483605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.495119 (E_RNA) where: Base-Base interactions energy: -181.064 where: short stacking energy: -88.472 Base-Backbone interact. energy: -0.875 local terms energy: -100.556627 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -19.202 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: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -269.874412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.874412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.874412 (E_RNA) where: Base-Base interactions energy: -169.106 where: short stacking energy: -96.840 Base-Backbone interact. energy: -0.110 local terms energy: -100.658913 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -23.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -264.611418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.611418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.639690 (E_RNA) where: Base-Base interactions energy: -168.551 where: short stacking energy: -88.343 Base-Backbone interact. energy: -0.218 local terms energy: -95.870763 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -23.045 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: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -264.841297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.841297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.864740 (E_RNA) where: Base-Base interactions energy: -164.603 where: short stacking energy: -88.440 Base-Backbone interact. energy: -0.166 local terms energy: -100.094846 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -27.803 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: 397 Temperature: 1.100000 Total energy: -238.368615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.368615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.377567 (E_RNA) where: Base-Base interactions energy: -161.072 where: short stacking energy: -80.501 Base-Backbone interact. energy: -0.273 local terms energy: -77.032410 where: bonds (distance) C4'-P energy: -11.861 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -22.219 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: 397 Temperature: 1.150000 Total energy: -266.357847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.357847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.394505 (E_RNA) where: Base-Base interactions energy: -167.061 where: short stacking energy: -98.406 Base-Backbone interact. energy: -0.730 local terms energy: -98.602741 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -27.699 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: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -155.401224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.401224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.407139 (E_RNA) where: Base-Base interactions energy: -80.213 where: short stacking energy: -50.937 Base-Backbone interact. energy: -0.127 local terms energy: -75.067135 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -14.900 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -9.764 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: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -141.983433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.983433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.983433 (E_RNA) where: Base-Base interactions energy: -80.194 where: short stacking energy: -51.270 Base-Backbone interact. energy: 0.988 local terms energy: -62.777238 where: bonds (distance) C4'-P energy: -14.348 bonds (distance) P-C4' energy: -12.044 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -7.464 tors. eta vs tors. theta energy: -9.125 Dist. restrs. and SS energy: -0.000 (S_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: 397 Temperature: 1.300000 Total energy: -130.592508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.592508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.777821 (E_RNA) where: Base-Base interactions energy: -68.924 where: short stacking energy: -44.385 Base-Backbone interact. energy: -0.346 local terms energy: -61.507363 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -8.449 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: -4.611 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: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -141.394128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.394128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.427581 (E_RNA) where: Base-Base interactions energy: -68.571 where: short stacking energy: -43.757 Base-Backbone interact. energy: 1.234 local terms energy: -74.090683 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -7.370 tors. eta vs tors. theta energy: -8.238 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: 398 Temperature: 0.900000 Total energy: -296.962026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.962026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.962870 (E_RNA) where: Base-Base interactions energy: -181.648 where: short stacking energy: -101.271 Base-Backbone interact. energy: -0.003 local terms energy: -115.311777 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -30.006 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: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -285.944811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.944811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.004845 (E_RNA) where: Base-Base interactions energy: -176.997 where: short stacking energy: -97.161 Base-Backbone interact. energy: -0.135 local terms energy: -108.873264 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -29.109 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: 3, replica: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -268.117189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.117189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.186765 (E_RNA) where: Base-Base interactions energy: -163.535 where: short stacking energy: -85.062 Base-Backbone interact. energy: -0.177 local terms energy: -104.474605 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -27.187 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: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -256.835638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.835638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.854979 (E_RNA) where: Base-Base interactions energy: -163.458 where: short stacking energy: -88.831 Base-Backbone interact. energy: -0.081 local terms energy: -93.315840 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -21.706 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: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -247.674911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.674911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.674911 (E_RNA) where: Base-Base interactions energy: -153.369 where: short stacking energy: -75.771 Base-Backbone interact. energy: 0.043 local terms energy: -94.348724 where: bonds (distance) C4'-P energy: -13.819 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -20.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -245.403573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.403573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.416419 (E_RNA) where: Base-Base interactions energy: -155.268 where: short stacking energy: -76.889 Base-Backbone interact. energy: -0.094 local terms energy: -90.053785 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -6.811 tors. eta vs tors. theta energy: -22.280 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: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -150.004165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.004165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.088346 (E_RNA) where: Base-Base interactions energy: -68.606 where: short stacking energy: -37.674 Base-Backbone interact. energy: -0.464 local terms energy: -81.018025 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -2.155 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: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -143.543135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.543135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.543135 (E_RNA) where: Base-Base interactions energy: -71.688 where: short stacking energy: -35.957 Base-Backbone interact. energy: 0.640 local terms energy: -72.495629 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -6.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -151.563127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.563127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.639353 (E_RNA) where: Base-Base interactions energy: -80.686 where: short stacking energy: -47.123 Base-Backbone interact. energy: -0.983 local terms energy: -69.971318 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -19.133 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -1.893 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: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -142.855685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.855685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.880472 (E_RNA) where: Base-Base interactions energy: -67.252 where: short stacking energy: -42.063 Base-Backbone interact. energy: 0.505 local terms energy: -76.133718 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -8.156 tors. eta vs tors. theta energy: -5.573 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: 399 Temperature: 0.900000 Total energy: -284.063907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.063907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.095133 (E_RNA) where: Base-Base interactions energy: -178.219 where: short stacking energy: -102.697 Base-Backbone interact. energy: -0.015 local terms energy: -105.860832 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -29.865 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: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -289.177322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.177322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.177322 (E_RNA) where: Base-Base interactions energy: -184.236 where: short stacking energy: -107.772 Base-Backbone interact. energy: -0.001 local terms energy: -104.940202 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -29.127 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: 3, replica: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -266.658085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.658085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.658085 (E_RNA) where: Base-Base interactions energy: -163.272 where: short stacking energy: -92.122 Base-Backbone interact. energy: -0.135 local terms energy: -103.251090 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -22.942 Dist. restrs. and SS energy: 0.000 (S_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: -267.799532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.799532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.799532 (E_RNA) where: Base-Base interactions energy: -163.134 where: short stacking energy: -94.709 Base-Backbone interact. energy: 0.115 local terms energy: -104.780866 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -30.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -248.674647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.674647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.685858 (E_RNA) where: Base-Base interactions energy: -160.380 where: short stacking energy: -82.330 Base-Backbone interact. energy: -0.255 local terms energy: -88.050748 where: bonds (distance) C4'-P energy: -12.700 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -22.878 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: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -243.836242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.836242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.836242 (E_RNA) where: Base-Base interactions energy: -147.166 where: short stacking energy: -71.691 Base-Backbone interact. energy: 0.758 local terms energy: -97.427608 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -21.402 Dist. restrs. and SS energy: 0.000 (S_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: 399 Temperature: 1.200000 Total energy: -153.810588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.810588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.344345 (E_RNA) where: Base-Base interactions energy: -85.231 where: short stacking energy: -46.723 Base-Backbone interact. energy: -1.001 local terms energy: -68.111841 where: bonds (distance) C4'-P energy: -12.031 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: -9.433 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. 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: -150.826785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.826785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.942806 (E_RNA) where: Base-Base interactions energy: -81.369 where: short stacking energy: -41.931 Base-Backbone interact. energy: -0.231 local terms energy: -69.342507 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -7.591 tors. eta vs tors. theta energy: -3.888 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: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -137.164237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.164237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.191570 (E_RNA) where: Base-Base interactions energy: -80.716 where: short stacking energy: -40.920 Base-Backbone interact. energy: -0.586 local terms energy: -55.890360 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -11.563 flat angles P-C4'-P energy: -2.754 tors. eta vs tors. theta energy: -3.489 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: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -141.497530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.497530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.713265 (E_RNA) where: Base-Base interactions energy: -74.453 where: short stacking energy: -49.120 Base-Backbone interact. energy: 0.064 local terms energy: -67.323771 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -11.597 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -8.692 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: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -284.632990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.632990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.742799 (E_RNA) where: Base-Base interactions energy: -173.525 where: short stacking energy: -91.329 Base-Backbone interact. energy: 0.391 local terms energy: -111.609152 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -27.711 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: 2, replica: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -280.888075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.888075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.888075 (E_RNA) where: Base-Base interactions energy: -163.500 where: short stacking energy: -93.062 Base-Backbone interact. energy: -0.105 local terms energy: -117.283114 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -30.938 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: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -270.087865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.087865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.101066 (E_RNA) where: Base-Base interactions energy: -169.890 where: short stacking energy: -93.482 Base-Backbone interact. energy: -0.314 local terms energy: -99.897210 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -29.702 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: 400 Temperature: 1.050000 Total energy: -249.815991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.815991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.779022 (E_RNA) where: Base-Base interactions energy: -150.244 where: short stacking energy: -82.513 Base-Backbone interact. energy: -0.021 local terms energy: -100.513474 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -21.053 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -264.723041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.723041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.783226 (E_RNA) where: Base-Base interactions energy: -168.033 where: short stacking energy: -82.708 Base-Backbone interact. energy: -0.008 local terms energy: -96.741821 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -27.838 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: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -254.121386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.121386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.182050 (E_RNA) where: Base-Base interactions energy: -154.740 where: short stacking energy: -80.458 Base-Backbone interact. energy: -0.023 local terms energy: -99.419761 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -25.626 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: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -163.854000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.854000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.067135 (E_RNA) where: Base-Base interactions energy: -80.613 where: short stacking energy: -55.992 Base-Backbone interact. energy: -0.113 local terms energy: -83.340766 where: bonds (distance) C4'-P energy: -12.182 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -16.655 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: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -157.526433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.526433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.560863 (E_RNA) where: Base-Base interactions energy: -88.329 where: short stacking energy: -39.819 Base-Backbone interact. energy: -0.921 local terms energy: -68.310913 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -13.646 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -4.760 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: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -146.282658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.282658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.316150 (E_RNA) where: Base-Base interactions energy: -80.545 where: short stacking energy: -48.125 Base-Backbone interact. energy: -0.274 local terms energy: -65.497496 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -11.409 flat angles P-C4'-P energy: -2.189 tors. eta vs tors. theta energy: -10.551 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: 6 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -143.126785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.126785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.133967 (E_RNA) where: Base-Base interactions energy: -76.865 where: short stacking energy: -46.034 Base-Backbone interact. energy: -0.145 local terms energy: -66.123951 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -2.669 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: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -292.255685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.255685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.255685 (E_RNA) where: Base-Base interactions energy: -183.008 where: short stacking energy: -105.309 Base-Backbone interact. energy: -0.025 local terms energy: -109.223201 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -29.053 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: 2, replica: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -273.172032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.172032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.332887 (E_RNA) where: Base-Base interactions energy: -165.240 where: short stacking energy: -96.886 Base-Backbone interact. energy: -0.035 local terms energy: -108.057780 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -30.318 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: 3, replica: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -273.447321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.447321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.459176 (E_RNA) where: Base-Base interactions energy: -174.707 where: short stacking energy: -91.624 Base-Backbone interact. energy: -0.099 local terms energy: -98.653229 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -24.999 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: 5 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -278.172113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.172113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.172113 (E_RNA) where: Base-Base interactions energy: -173.769 where: short stacking energy: -102.074 Base-Backbone interact. energy: -0.019 local terms energy: -104.384172 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -30.727 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: 5, replica: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -246.359392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.359392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.360273 (E_RNA) where: Base-Base interactions energy: -161.004 where: short stacking energy: -89.535 Base-Backbone interact. energy: -0.007 local terms energy: -85.349598 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -24.961 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: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -244.055531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.055531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.174308 (E_RNA) where: Base-Base interactions energy: -146.845 where: short stacking energy: -75.287 Base-Backbone interact. energy: -0.029 local terms energy: -97.300523 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -15.747 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: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -160.277446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.277446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.388029 (E_RNA) where: Base-Base interactions energy: -80.873 where: short stacking energy: -50.594 Base-Backbone interact. energy: -1.635 local terms energy: -77.879476 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -8.726 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: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -164.904157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.904157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.930705 (E_RNA) where: Base-Base interactions energy: -93.738 where: short stacking energy: -54.913 Base-Backbone interact. energy: -0.473 local terms energy: -70.719810 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -10.410 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: 9, replica: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -140.079381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.079381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.115552 (E_RNA) where: Base-Base interactions energy: -66.194 where: short stacking energy: -40.796 Base-Backbone interact. energy: -0.022 local terms energy: -73.899270 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -4.156 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: 401 Temperature: 1.350000 Total energy: -134.625985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.625985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.659961 (E_RNA) where: Base-Base interactions energy: -64.218 where: short stacking energy: -36.263 Base-Backbone interact. energy: 0.374 local terms energy: -70.816360 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -15.024 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -6.181 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: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -271.158100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.158100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.158100 (E_RNA) where: Base-Base interactions energy: -171.073 where: short stacking energy: -86.966 Base-Backbone interact. energy: -0.289 local terms energy: -99.796292 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -23.874 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: 2, replica: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -277.838753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.838753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.850759 (E_RNA) where: Base-Base interactions energy: -167.612 where: short stacking energy: -89.229 Base-Backbone interact. energy: -0.183 local terms energy: -110.055494 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -29.886 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: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -270.542902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.542902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.542902 (E_RNA) where: Base-Base interactions energy: -169.674 where: short stacking energy: -89.420 Base-Backbone interact. energy: 0.258 local terms energy: -101.126937 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -24.731 Dist. restrs. and SS energy: 0.000 (S_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: 402 Temperature: 1.050000 Total energy: -250.970364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.970364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.970364 (E_RNA) where: Base-Base interactions energy: -154.161 where: short stacking energy: -84.252 Base-Backbone interact. energy: -0.329 local terms energy: -96.480555 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -20.350 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: 5, replica: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -265.295938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.295938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.332226 (E_RNA) where: Base-Base interactions energy: -166.119 where: short stacking energy: -87.762 Base-Backbone interact. energy: -0.125 local terms energy: -99.088641 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -28.460 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: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -242.660486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.660486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.769867 (E_RNA) where: Base-Base interactions energy: -149.658 where: short stacking energy: -81.851 Base-Backbone interact. energy: -0.018 local terms energy: -93.094592 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -18.904 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: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -161.957217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.957217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.957217 (E_RNA) where: Base-Base interactions energy: -86.013 where: short stacking energy: -57.754 Base-Backbone interact. energy: -0.537 local terms energy: -75.406784 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -8.674 tors. eta vs tors. theta energy: -10.953 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: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -142.898229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.898229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.941257 (E_RNA) where: Base-Base interactions energy: -76.819 where: short stacking energy: -45.177 Base-Backbone interact. energy: -0.757 local terms energy: -65.365817 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -13.793 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -2.358 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: 6 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -144.652586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.652586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.689632 (E_RNA) where: Base-Base interactions energy: -76.833 where: short stacking energy: -38.532 Base-Backbone interact. energy: -0.062 local terms energy: -67.795270 where: bonds (distance) C4'-P energy: -13.773 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -4.819 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: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -129.387760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.387760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.396193 (E_RNA) where: Base-Base interactions energy: -58.282 where: short stacking energy: -32.229 Base-Backbone interact. energy: -0.105 local terms energy: -71.009316 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -10.691 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -6.907 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: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -284.376912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.376912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.376912 (E_RNA) where: Base-Base interactions energy: -179.107 where: short stacking energy: -96.988 Base-Backbone interact. energy: -0.024 local terms energy: -105.246430 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -26.409 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: 2, replica: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -276.097550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.097550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.097550 (E_RNA) where: Base-Base interactions energy: -171.589 where: short stacking energy: -97.494 Base-Backbone interact. energy: -0.111 local terms energy: -104.397696 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -27.063 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: 3, replica: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -271.042692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.042692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.094027 (E_RNA) where: Base-Base interactions energy: -164.197 where: short stacking energy: -96.237 Base-Backbone interact. energy: -0.023 local terms energy: -106.874041 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -28.290 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: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -251.738953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.738953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.840174 (E_RNA) where: Base-Base interactions energy: -150.514 where: short stacking energy: -81.972 Base-Backbone interact. energy: -0.051 local terms energy: -101.275539 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -24.822 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: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -257.574327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.574327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.574327 (E_RNA) where: Base-Base interactions energy: -157.244 where: short stacking energy: -84.690 Base-Backbone interact. energy: -0.437 local terms energy: -99.893770 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -28.796 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: 6, replica: 2 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -174.437463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.437463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.513925 (E_RNA) where: Base-Base interactions energy: -100.401 where: short stacking energy: -60.368 Base-Backbone interact. energy: -0.529 local terms energy: -73.584438 where: bonds (distance) C4'-P energy: -10.932 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -14.999 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: 403 Temperature: 1.200000 Total energy: -170.978201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.978201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.123512 (E_RNA) where: Base-Base interactions energy: -91.386 where: short stacking energy: -56.555 Base-Backbone interact. energy: -0.226 local terms energy: -79.511320 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -14.563 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -8.271 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: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -151.617288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.617288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.693788 (E_RNA) where: Base-Base interactions energy: -76.395 where: short stacking energy: -44.818 Base-Backbone interact. energy: -0.099 local terms energy: -75.200020 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -7.789 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: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -130.502335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.502335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.785012 (E_RNA) where: Base-Base interactions energy: -66.419 where: short stacking energy: -40.248 Base-Backbone interact. energy: 0.723 local terms energy: -65.089069 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -17.885 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -3.838 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: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -137.877578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.877578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.877578 (E_RNA) where: Base-Base interactions energy: -69.038 where: short stacking energy: -37.043 Base-Backbone interact. energy: 0.769 local terms energy: -69.607724 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -15.084 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -5.632 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: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -302.826997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.826997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.877491 (E_RNA) where: Base-Base interactions energy: -192.178 where: short stacking energy: -108.107 Base-Backbone interact. energy: 0.221 local terms energy: -110.920350 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -30.430 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: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -267.504842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.504842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.524824 (E_RNA) where: Base-Base interactions energy: -165.966 where: short stacking energy: -93.819 Base-Backbone interact. energy: -0.006 local terms energy: -101.552790 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -23.521 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: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -263.895630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.895630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.895630 (E_RNA) where: Base-Base interactions energy: -170.959 where: short stacking energy: -97.615 Base-Backbone interact. energy: -0.061 local terms energy: -92.875480 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -23.632 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: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -262.924377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.924377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.980063 (E_RNA) where: Base-Base interactions energy: -168.275 where: short stacking energy: -94.387 Base-Backbone interact. energy: -0.017 local terms energy: -94.687844 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -28.532 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: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -260.006426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.006426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.006426 (E_RNA) where: Base-Base interactions energy: -163.290 where: short stacking energy: -90.594 Base-Backbone interact. energy: -0.061 local terms energy: -96.655483 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -7.614 tors. eta vs tors. theta energy: -25.837 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: 6, replica: 2 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -166.315625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.315625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.320755 (E_RNA) where: Base-Base interactions energy: -86.315 where: short stacking energy: -61.686 Base-Backbone interact. energy: -0.209 local terms energy: -79.797182 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -15.590 flat angles P-C4'-P energy: -5.891 tors. eta vs tors. theta energy: -16.751 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: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -163.180841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.180841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.180841 (E_RNA) where: Base-Base interactions energy: -85.281 where: short stacking energy: -54.621 Base-Backbone interact. energy: -0.104 local terms energy: -77.796183 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -12.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -136.144541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.144541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.144541 (E_RNA) where: Base-Base interactions energy: -74.647 where: short stacking energy: -44.420 Base-Backbone interact. energy: -0.292 local terms energy: -61.205517 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -13.444 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: 5.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -139.839190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.839190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.849512 (E_RNA) where: Base-Base interactions energy: -67.583 where: short stacking energy: -39.850 Base-Backbone interact. energy: -0.428 local terms energy: -71.837802 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -11.427 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -8.831 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: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -134.622178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.622178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.728718 (E_RNA) where: Base-Base interactions energy: -70.755 where: short stacking energy: -39.870 Base-Backbone interact. energy: -0.080 local terms energy: -63.894327 where: bonds (distance) C4'-P energy: -11.843 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -7.546 tors. eta vs tors. theta energy: -10.751 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: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -306.243956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.243956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.243956 (E_RNA) where: Base-Base interactions energy: -188.067 where: short stacking energy: -107.177 Base-Backbone interact. energy: 0.127 local terms energy: -118.304013 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -33.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -292.905510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.905510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.905510 (E_RNA) where: Base-Base interactions energy: -184.105 where: short stacking energy: -103.205 Base-Backbone interact. energy: -0.048 local terms energy: -108.751750 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -29.807 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: 3, replica: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -280.343185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.343185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.343185 (E_RNA) where: Base-Base interactions energy: -166.234 where: short stacking energy: -97.002 Base-Backbone interact. energy: -0.006 local terms energy: -114.103600 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -31.145 Dist. restrs. and SS energy: -0.000 (S_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: 405 Temperature: 1.050000 Total energy: -258.736384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.736384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.812417 (E_RNA) where: Base-Base interactions energy: -160.314 where: short stacking energy: -86.859 Base-Backbone interact. energy: -0.077 local terms energy: -98.422140 where: bonds (distance) C4'-P energy: -11.389 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -24.781 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: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -250.671528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.671528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.671528 (E_RNA) where: Base-Base interactions energy: -151.816 where: short stacking energy: -78.523 Base-Backbone interact. energy: -0.106 local terms energy: -98.749279 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -23.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -166.640814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.640814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.643992 (E_RNA) where: Base-Base interactions energy: -90.916 where: short stacking energy: -58.040 Base-Backbone interact. energy: -0.210 local terms energy: -75.518204 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -10.828 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: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -157.695173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.695173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.695173 (E_RNA) where: Base-Base interactions energy: -81.720 where: short stacking energy: -48.184 Base-Backbone interact. energy: -0.330 local terms energy: -75.644722 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -7.071 tors. eta vs tors. theta energy: -8.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -161.732006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.732006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.755909 (E_RNA) where: Base-Base interactions energy: -78.991 where: short stacking energy: -46.403 Base-Backbone interact. energy: -0.057 local terms energy: -82.707656 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -12.936 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: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -168.545649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.545649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.550168 (E_RNA) where: Base-Base interactions energy: -90.374 where: short stacking energy: -49.765 Base-Backbone interact. energy: -0.133 local terms energy: -78.042962 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -16.795 flat angles C4'-P-C4' energy: -13.638 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -14.074 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: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -132.133461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.133461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.133461 (E_RNA) where: Base-Base interactions energy: -56.311 where: short stacking energy: -29.925 Base-Backbone interact. energy: -0.040 local terms energy: -75.781999 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -1.244 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: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -287.151072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.151072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.151072 (E_RNA) where: Base-Base interactions energy: -181.263 where: short stacking energy: -103.426 Base-Backbone interact. energy: -0.102 local terms energy: -105.785286 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -27.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -291.006924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.006924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.006924 (E_RNA) where: Base-Base interactions energy: -181.041 where: short stacking energy: -101.674 Base-Backbone interact. energy: -0.002 local terms energy: -109.964426 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -31.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -281.662065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.662065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.662065 (E_RNA) where: Base-Base interactions energy: -174.994 where: short stacking energy: -93.619 Base-Backbone interact. energy: -0.024 local terms energy: -106.644050 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -28.480 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: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -249.627802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.627802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.647775 (E_RNA) where: Base-Base interactions energy: -158.026 where: short stacking energy: -86.429 Base-Backbone interact. energy: -0.031 local terms energy: -91.590818 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -13.555 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -23.452 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: 406 Temperature: 1.100000 Total energy: -238.740360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.740360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.865109 (E_RNA) where: Base-Base interactions energy: -146.470 where: short stacking energy: -68.911 Base-Backbone interact. energy: 0.118 local terms energy: -92.513451 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -21.565 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: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -164.980480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.980480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.051740 (E_RNA) where: Base-Base interactions energy: -86.516 where: short stacking energy: -50.748 Base-Backbone interact. energy: -0.325 local terms energy: -78.210584 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -8.263 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: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -152.195564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.195564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.217057 (E_RNA) where: Base-Base interactions energy: -84.750 where: short stacking energy: -39.628 Base-Backbone interact. energy: -0.442 local terms energy: -67.025786 where: bonds (distance) C4'-P energy: -12.974 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: 1.471 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: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -171.796041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.796041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.814406 (E_RNA) where: Base-Base interactions energy: -104.062 where: short stacking energy: -55.729 Base-Backbone interact. energy: 0.133 local terms energy: -67.885360 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -13.198 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: -6.529 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: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -147.330183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.330183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.330183 (E_RNA) where: Base-Base interactions energy: -80.402 where: short stacking energy: -52.618 Base-Backbone interact. energy: -0.017 local terms energy: -66.912065 where: bonds (distance) C4'-P energy: -12.855 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -8.655 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. 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: -142.843123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.843123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.895571 (E_RNA) where: Base-Base interactions energy: -82.004 where: short stacking energy: -52.001 Base-Backbone interact. energy: -0.325 local terms energy: -60.567142 where: bonds (distance) C4'-P energy: -13.745 bonds (distance) P-C4' energy: -13.109 flat angles C4'-P-C4' energy: -13.913 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -9.120 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: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -291.930965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.930965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.930965 (E_RNA) where: Base-Base interactions energy: -189.643 where: short stacking energy: -108.681 Base-Backbone interact. energy: -0.024 local terms energy: -102.263744 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -31.072 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: 10 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -287.140833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.140833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.140833 (E_RNA) where: Base-Base interactions energy: -173.620 where: short stacking energy: -104.780 Base-Backbone interact. energy: -0.043 local terms energy: -113.477985 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -30.451 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -280.335729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.335729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.335729 (E_RNA) where: Base-Base interactions energy: -177.884 where: short stacking energy: -98.638 Base-Backbone interact. energy: -0.089 local terms energy: -102.362754 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -26.210 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: 4, replica: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -268.593277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.593277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.618458 (E_RNA) where: Base-Base interactions energy: -165.486 where: short stacking energy: -94.611 Base-Backbone interact. energy: -0.054 local terms energy: -103.079276 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -27.484 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: 407 Temperature: 1.100000 Total energy: -231.742566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.742566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.842311 (E_RNA) where: Base-Base interactions energy: -150.971 where: short stacking energy: -70.950 Base-Backbone interact. energy: 0.575 local terms energy: -81.446219 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: -15.280 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: 6, replica: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -183.732254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.732254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.764420 (E_RNA) where: Base-Base interactions energy: -99.168 where: short stacking energy: -66.526 Base-Backbone interact. energy: -0.206 local terms energy: -84.390671 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -17.633 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: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -172.754966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.754966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.774235 (E_RNA) where: Base-Base interactions energy: -87.481 where: short stacking energy: -53.665 Base-Backbone interact. energy: 0.118 local terms energy: -85.410969 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -12.288 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: 8, replica: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -157.308333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.308333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.308333 (E_RNA) where: Base-Base interactions energy: -95.298 where: short stacking energy: -51.862 Base-Backbone interact. energy: -0.761 local terms energy: -61.249633 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -12.732 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -7.315 tors. eta vs tors. theta energy: -4.683 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: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -166.768238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.768238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.768238 (E_RNA) where: Base-Base interactions energy: -98.785 where: short stacking energy: -41.675 Base-Backbone interact. energy: -0.376 local terms energy: -67.606437 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -4.473 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: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -134.578822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.578822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.578822 (E_RNA) where: Base-Base interactions energy: -78.108 where: short stacking energy: -47.777 Base-Backbone interact. energy: 1.641 local terms energy: -58.112428 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -4.468 tors. eta vs tors. theta energy: -2.251 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: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -294.713613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.713613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.747135 (E_RNA) where: Base-Base interactions energy: -180.758 where: short stacking energy: -104.964 Base-Backbone interact. energy: -0.254 local terms energy: -113.736068 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -33.652 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: 10 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -283.871253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.871253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.871253 (E_RNA) where: Base-Base interactions energy: -180.825 where: short stacking energy: -112.162 Base-Backbone interact. energy: -0.001 local terms energy: -103.045972 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -32.026 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: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -283.713789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.713789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.713907 (E_RNA) where: Base-Base interactions energy: -180.526 where: short stacking energy: -100.227 Base-Backbone interact. energy: -0.101 local terms energy: -103.086905 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -31.066 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: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -260.552752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.552752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.590435 (E_RNA) where: Base-Base interactions energy: -161.453 where: short stacking energy: -91.648 Base-Backbone interact. energy: -0.027 local terms energy: -99.110550 where: bonds (distance) C4'-P energy: -9.792 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -28.816 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: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -247.796930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.796930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.927894 (E_RNA) where: Base-Base interactions energy: -145.136 where: short stacking energy: -82.069 Base-Backbone interact. energy: 0.743 local terms energy: -103.535091 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -26.231 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: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -158.886696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.886696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.100737 (E_RNA) where: Base-Base interactions energy: -76.737 where: short stacking energy: -44.032 Base-Backbone interact. energy: 0.147 local terms energy: -82.510956 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -8.533 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: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -173.102186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.102186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.127243 (E_RNA) where: Base-Base interactions energy: -94.615 where: short stacking energy: -52.779 Base-Backbone interact. energy: -0.005 local terms energy: -78.507773 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -12.009 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: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -158.460494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.460494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.460494 (E_RNA) where: Base-Base interactions energy: -86.024 where: short stacking energy: -34.286 Base-Backbone interact. energy: -1.219 local terms energy: -71.217248 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -7.500 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: 9, replica: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -134.089950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.089950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.089950 (E_RNA) where: Base-Base interactions energy: -68.081 where: short stacking energy: -37.711 Base-Backbone interact. energy: -0.220 local terms energy: -65.789589 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -13.324 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -2.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -132.535947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.535947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.535947 (E_RNA) where: Base-Base interactions energy: -70.027 where: short stacking energy: -44.024 Base-Backbone interact. energy: -0.218 local terms energy: -62.290720 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -5.866 tors. eta vs tors. theta energy: -5.599 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: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -292.076483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.076483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.076483 (E_RNA) where: Base-Base interactions energy: -183.362 where: short stacking energy: -102.590 Base-Backbone interact. energy: -0.091 local terms energy: -108.623742 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -31.116 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: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -297.362139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.362139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.362139 (E_RNA) where: Base-Base interactions energy: -183.711 where: short stacking energy: -99.852 Base-Backbone interact. energy: -0.012 local terms energy: -113.639804 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -29.953 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: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -267.472205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.472205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.491797 (E_RNA) where: Base-Base interactions energy: -163.892 where: short stacking energy: -88.472 Base-Backbone interact. energy: -0.054 local terms energy: -103.545059 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -25.438 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: 1 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -261.266477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.266477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.274493 (E_RNA) where: Base-Base interactions energy: -160.596 where: short stacking energy: -80.676 Base-Backbone interact. energy: -0.107 local terms energy: -100.571112 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -24.157 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: 409 Temperature: 1.100000 Total energy: -240.997343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.997343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.998759 (E_RNA) where: Base-Base interactions energy: -141.852 where: short stacking energy: -78.403 Base-Backbone interact. energy: -0.128 local terms energy: -99.018547 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -24.486 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: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -194.469767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.469767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.502173 (E_RNA) where: Base-Base interactions energy: -114.327 where: short stacking energy: -70.687 Base-Backbone interact. energy: -0.087 local terms energy: -80.088640 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -17.561 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: 8 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -158.633216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.633216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.656342 (E_RNA) where: Base-Base interactions energy: -69.368 where: short stacking energy: -43.856 Base-Backbone interact. energy: -0.159 local terms energy: -89.128879 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -10.981 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: 409 Temperature: 1.250000 Total energy: -143.473151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.473151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.473151 (E_RNA) where: Base-Base interactions energy: -64.631 where: short stacking energy: -36.277 Base-Backbone interact. energy: -0.548 local terms energy: -78.294187 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -9.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -151.702917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.702917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.723417 (E_RNA) where: Base-Base interactions energy: -81.595 where: short stacking energy: -52.781 Base-Backbone interact. energy: 1.238 local terms energy: -71.365968 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -14.348 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -10.699 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: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -135.615481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.615481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.797720 (E_RNA) where: Base-Base interactions energy: -66.144 where: short stacking energy: -37.637 Base-Backbone interact. energy: -0.628 local terms energy: -69.025758 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -12.500 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -5.676 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: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -299.414813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.414813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.414813 (E_RNA) where: Base-Base interactions energy: -185.963 where: short stacking energy: -107.531 Base-Backbone interact. energy: -0.040 local terms energy: -113.412038 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -31.771 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: 2, replica: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -287.126127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.126127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.151395 (E_RNA) where: Base-Base interactions energy: -181.168 where: short stacking energy: -101.672 Base-Backbone interact. energy: -0.151 local terms energy: -105.832595 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -27.995 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: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -257.858207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.858207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.895621 (E_RNA) where: Base-Base interactions energy: -159.899 where: short stacking energy: -89.647 Base-Backbone interact. energy: -0.013 local terms energy: -97.984049 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -25.703 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: 410 Temperature: 1.050000 Total energy: -271.685238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.685238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.017936 (E_RNA) where: Base-Base interactions energy: -169.274 where: short stacking energy: -94.790 Base-Backbone interact. energy: -0.203 local terms energy: -102.541651 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -10.421 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -33.230 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: 5, replica: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -189.522154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.522154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.522154 (E_RNA) where: Base-Base interactions energy: -107.552 where: short stacking energy: -65.818 Base-Backbone interact. energy: -0.162 local terms energy: -81.808724 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -10.744 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: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -244.469061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.469061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.469061 (E_RNA) where: Base-Base interactions energy: -149.664 where: short stacking energy: -80.892 Base-Backbone interact. energy: -0.300 local terms energy: -94.504915 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -23.456 Dist. restrs. and SS energy: 0.000 (S_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: 410 Temperature: 1.200000 Total energy: -173.369891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.369891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.379556 (E_RNA) where: Base-Base interactions energy: -98.867 where: short stacking energy: -59.594 Base-Backbone interact. energy: -0.203 local terms energy: -74.309791 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -11.625 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: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -144.560496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.560496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.680609 (E_RNA) where: Base-Base interactions energy: -68.626 where: short stacking energy: -44.699 Base-Backbone interact. energy: 0.323 local terms energy: -76.377561 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -3.659 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: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -169.572264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.572264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.574853 (E_RNA) where: Base-Base interactions energy: -94.812 where: short stacking energy: -61.816 Base-Backbone interact. energy: -0.153 local terms energy: -74.609575 where: bonds (distance) C4'-P energy: -12.332 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -16.114 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: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -138.444244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.444244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.444244 (E_RNA) where: Base-Base interactions energy: -76.199 where: short stacking energy: -40.964 Base-Backbone interact. energy: 0.060 local terms energy: -62.304832 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -1.691 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: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -287.628063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.628063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.645425 (E_RNA) where: Base-Base interactions energy: -174.406 where: short stacking energy: -89.419 Base-Backbone interact. energy: -0.036 local terms energy: -113.203696 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -29.738 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: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -273.914199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.914199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.914199 (E_RNA) where: Base-Base interactions energy: -165.293 where: short stacking energy: -90.355 Base-Backbone interact. energy: -0.066 local terms energy: -108.555687 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -29.173 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -287.059146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.059146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.070360 (E_RNA) where: Base-Base interactions energy: -178.716 where: short stacking energy: -99.296 Base-Backbone interact. energy: -0.578 local terms energy: -107.776145 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -30.152 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: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -255.666309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.666309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.687859 (E_RNA) where: Base-Base interactions energy: -158.133 where: short stacking energy: -85.583 Base-Backbone interact. energy: -0.096 local terms energy: -97.458836 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -23.997 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: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -197.310853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.310853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.331395 (E_RNA) where: Base-Base interactions energy: -123.777 where: short stacking energy: -67.889 Base-Backbone interact. energy: -0.384 local terms energy: -73.170058 where: bonds (distance) C4'-P energy: -6.308 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -15.644 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: 411 Temperature: 1.150000 Total energy: -245.473671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.473671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.473671 (E_RNA) where: Base-Base interactions energy: -155.308 where: short stacking energy: -84.076 Base-Backbone interact. energy: 1.033 local terms energy: -91.198336 where: bonds (distance) C4'-P energy: -12.613 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -17.080 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: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -148.810846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.810846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.300811 (E_RNA) where: Base-Base interactions energy: -75.277 where: short stacking energy: -46.214 Base-Backbone interact. energy: -0.424 local terms energy: -73.600542 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -8.602 Dist. restrs. and SS energy: 0.490 (S_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: 411 Temperature: 1.250000 Total energy: -149.801258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.801258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.022576 (E_RNA) where: Base-Base interactions energy: -69.834 where: short stacking energy: -43.846 Base-Backbone interact. energy: -0.303 local terms energy: -79.885347 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -7.274 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: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -155.790330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.790330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.790330 (E_RNA) where: Base-Base interactions energy: -81.580 where: short stacking energy: -39.214 Base-Backbone interact. energy: -0.553 local terms energy: -73.656646 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -5.137 tors. eta vs tors. theta energy: -5.363 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: 10, replica: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -132.841455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.841455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.881553 (E_RNA) where: Base-Base interactions energy: -62.309 where: short stacking energy: -36.179 Base-Backbone interact. energy: -0.394 local terms energy: -70.179092 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -3.723 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: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -276.269680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.269680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.290046 (E_RNA) where: Base-Base interactions energy: -170.265 where: short stacking energy: -93.687 Base-Backbone interact. energy: -0.056 local terms energy: -105.969030 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -28.506 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: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -275.027203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.027203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.027203 (E_RNA) where: Base-Base interactions energy: -170.332 where: short stacking energy: -89.709 Base-Backbone interact. energy: -0.001 local terms energy: -104.694496 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -28.247 Dist. restrs. and SS energy: 0.000 (S_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: 412 Temperature: 1.000000 Total energy: -287.870355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.870355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.950280 (E_RNA) where: Base-Base interactions energy: -181.638 where: short stacking energy: -106.934 Base-Backbone interact. energy: -0.017 local terms energy: -106.294510 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -30.331 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: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -262.888109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.888109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.888109 (E_RNA) where: Base-Base interactions energy: -168.367 where: short stacking energy: -88.701 Base-Backbone interact. energy: -0.011 local terms energy: -94.510114 where: bonds (distance) C4'-P energy: -11.188 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -29.234 Dist. restrs. and SS energy: 0.000 (S_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: 412 Temperature: 1.100000 Total energy: -246.449915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.449915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.556293 (E_RNA) where: Base-Base interactions energy: -150.846 where: short stacking energy: -81.914 Base-Backbone interact. energy: -0.095 local terms energy: -95.614824 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -20.634 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: 9 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -175.884337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.884337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.884337 (E_RNA) where: Base-Base interactions energy: -94.436 where: short stacking energy: -51.460 Base-Backbone interact. energy: -0.247 local terms energy: -81.200966 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -7.356 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: 7, replica: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -165.681322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.681322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.527107 (E_RNA) where: Base-Base interactions energy: -85.764 where: short stacking energy: -55.154 Base-Backbone interact. energy: -0.742 local terms energy: -80.021585 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -9.222 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: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -143.680014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.680014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.680014 (E_RNA) where: Base-Base interactions energy: -70.723 where: short stacking energy: -36.303 Base-Backbone interact. energy: -0.419 local terms energy: -72.537998 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -1.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -135.255579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.255579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.295262 (E_RNA) where: Base-Base interactions energy: -75.527 where: short stacking energy: -45.418 Base-Backbone interact. energy: -1.557 local terms energy: -58.210722 where: bonds (distance) C4'-P energy: -6.733 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -13.302 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -7.530 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: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -147.881954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.881954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.918533 (E_RNA) where: Base-Base interactions energy: -76.386 where: short stacking energy: -44.298 Base-Backbone interact. energy: 0.333 local terms energy: -71.865371 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -14.305 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -11.109 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: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -282.788843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.788843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.835839 (E_RNA) where: Base-Base interactions energy: -174.267 where: short stacking energy: -102.198 Base-Backbone interact. energy: -0.081 local terms energy: -108.487613 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -28.709 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: 413 Temperature: 0.950000 Total energy: -285.731772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.731772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.731772 (E_RNA) where: Base-Base interactions energy: -175.398 where: short stacking energy: -103.168 Base-Backbone interact. energy: -0.112 local terms energy: -110.221801 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -30.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -284.039683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.039683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.069366 (E_RNA) where: Base-Base interactions energy: -178.260 where: short stacking energy: -100.542 Base-Backbone interact. energy: -0.136 local terms energy: -105.672642 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -28.172 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: 413 Temperature: 1.050000 Total energy: -265.772214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.772214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.816718 (E_RNA) where: Base-Base interactions energy: -164.071 where: short stacking energy: -84.638 Base-Backbone interact. energy: -0.359 local terms energy: -101.386744 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -25.231 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: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -262.079351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.079351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.079351 (E_RNA) where: Base-Base interactions energy: -160.515 where: short stacking energy: -82.818 Base-Backbone interact. energy: -0.099 local terms energy: -101.465192 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -29.178 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: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -168.794170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.794170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.877445 (E_RNA) where: Base-Base interactions energy: -94.542 where: short stacking energy: -63.868 Base-Backbone interact. energy: -0.032 local terms energy: -74.303100 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -6.109 tors. eta vs tors. theta energy: -8.008 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: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -178.971880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.971880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.971902 (E_RNA) where: Base-Base interactions energy: -100.338 where: short stacking energy: -52.139 Base-Backbone interact. energy: -0.094 local terms energy: -78.540117 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -4.888 tors. eta vs tors. theta energy: -13.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -154.511478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.511478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.539523 (E_RNA) where: Base-Base interactions energy: -81.258 where: short stacking energy: -49.357 Base-Backbone interact. energy: -0.295 local terms energy: -72.985705 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -18.280 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -4.426 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: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -140.538133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.538133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.719375 (E_RNA) where: Base-Base interactions energy: -75.890 where: short stacking energy: -43.540 Base-Backbone interact. energy: -0.470 local terms energy: -64.359149 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -14.622 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: 1.821 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: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -140.521583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.521583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.587836 (E_RNA) where: Base-Base interactions energy: -75.946 where: short stacking energy: -42.662 Base-Backbone interact. energy: -0.393 local terms energy: -64.248946 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: -7.290 tors. eta vs tors. theta energy: -1.758 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: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -298.948234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.948234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.157196 (E_RNA) where: Base-Base interactions energy: -198.590 where: short stacking energy: -111.611 Base-Backbone interact. energy: -0.125 local terms energy: -100.442447 where: bonds (distance) C4'-P energy: -12.241 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -29.573 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: 2, replica: 10 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -272.597826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.597826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.597826 (E_RNA) where: Base-Base interactions energy: -172.616 where: short stacking energy: -99.920 Base-Backbone interact. energy: -0.072 local terms energy: -99.909859 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -20.863 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -26.789 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: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -266.729799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.729799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.729799 (E_RNA) where: Base-Base interactions energy: -165.826 where: short stacking energy: -82.940 Base-Backbone interact. energy: -0.469 local terms energy: -100.434803 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -23.961 Dist. restrs. and SS energy: 0.000 (S_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: 414 Temperature: 1.050000 Total energy: -259.867994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.867994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.988897 (E_RNA) where: Base-Base interactions energy: -163.397 where: short stacking energy: -88.027 Base-Backbone interact. energy: -0.188 local terms energy: -96.403791 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -25.069 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: 5, replica: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -243.351688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.351688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.351688 (E_RNA) where: Base-Base interactions energy: -151.592 where: short stacking energy: -79.432 Base-Backbone interact. energy: -0.521 local terms energy: -91.238503 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -20.513 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: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -163.616915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.616915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.847844 (E_RNA) where: Base-Base interactions energy: -74.581 where: short stacking energy: -49.806 Base-Backbone interact. energy: 0.101 local terms energy: -89.368474 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -11.961 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: 7, replica: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -169.142540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.142540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.142540 (E_RNA) where: Base-Base interactions energy: -88.061 where: short stacking energy: -55.800 Base-Backbone interact. energy: -0.079 local terms energy: -81.002208 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -3.464 tors. eta vs tors. theta energy: -14.496 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: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -150.837315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.837315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.932894 (E_RNA) where: Base-Base interactions energy: -85.203 where: short stacking energy: -47.968 Base-Backbone interact. energy: -0.258 local terms energy: -65.472295 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -11.641 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -3.639 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: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -145.468104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.468104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.481259 (E_RNA) where: Base-Base interactions energy: -74.939 where: short stacking energy: -47.059 Base-Backbone interact. energy: -0.418 local terms energy: -70.123783 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -8.294 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: 414 Temperature: 1.350000 Total energy: -144.098655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.098655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.098655 (E_RNA) where: Base-Base interactions energy: -76.657 where: short stacking energy: -47.543 Base-Backbone interact. energy: -0.203 local terms energy: -67.238172 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -13.739 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -6.207 tors. eta vs tors. theta energy: -7.181 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: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -289.542336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.542336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.589506 (E_RNA) where: Base-Base interactions energy: -177.551 where: short stacking energy: -99.783 Base-Backbone interact. energy: -0.060 local terms energy: -111.977959 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -30.281 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: 10 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -265.392670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.392670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.433404 (E_RNA) where: Base-Base interactions energy: -170.132 where: short stacking energy: -92.327 Base-Backbone interact. energy: -0.589 local terms energy: -94.712433 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -12.857 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -22.972 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: 3, replica: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -268.538914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.538914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.609884 (E_RNA) where: Base-Base interactions energy: -180.259 where: short stacking energy: -92.520 Base-Backbone interact. energy: -0.057 local terms energy: -88.294218 where: bonds (distance) C4'-P energy: -10.270 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -25.178 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: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -263.860154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.860154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.874725 (E_RNA) where: Base-Base interactions energy: -167.137 where: short stacking energy: -91.068 Base-Backbone interact. energy: 0.810 local terms energy: -97.546907 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -26.451 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: 415 Temperature: 1.100000 Total energy: -262.015812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.015812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.071039 (E_RNA) where: Base-Base interactions energy: -162.744 where: short stacking energy: -88.442 Base-Backbone interact. energy: -0.034 local terms energy: -99.292886 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -25.448 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: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -173.680177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.680177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.680177 (E_RNA) where: Base-Base interactions energy: -100.011 where: short stacking energy: -67.810 Base-Backbone interact. energy: -0.309 local terms energy: -73.359823 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -7.424 tors. eta vs tors. theta energy: -11.839 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: 7, replica: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -170.887159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.887159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.185306 (E_RNA) where: Base-Base interactions energy: -97.501 where: short stacking energy: -52.656 Base-Backbone interact. energy: -0.345 local terms energy: -73.339257 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -12.838 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: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -152.581916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.581916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.727784 (E_RNA) where: Base-Base interactions energy: -76.440 where: short stacking energy: -43.840 Base-Backbone interact. energy: -0.649 local terms energy: -75.638782 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -13.642 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -8.336 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: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -148.398853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.398853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.428733 (E_RNA) where: Base-Base interactions energy: -82.557 where: short stacking energy: -35.670 Base-Backbone interact. energy: -1.553 local terms energy: -64.318962 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: 3.016 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: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -142.113896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.113896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.113896 (E_RNA) where: Base-Base interactions energy: -71.614 where: short stacking energy: -40.169 Base-Backbone interact. energy: 1.549 local terms energy: -72.048798 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -3.622 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: 1, replica: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -317.456541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.456541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.498046 (E_RNA) where: Base-Base interactions energy: -203.280 where: short stacking energy: -109.203 Base-Backbone interact. energy: 0.192 local terms energy: -114.409785 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -30.728 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: 416 Temperature: 0.950000 Total energy: -290.170353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.170353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.170353 (E_RNA) where: Base-Base interactions energy: -179.565 where: short stacking energy: -94.444 Base-Backbone interact. energy: -0.480 local terms energy: -110.126053 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -27.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -271.589528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.589528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.589528 (E_RNA) where: Base-Base interactions energy: -168.741 where: short stacking energy: -94.672 Base-Backbone interact. energy: -0.058 local terms energy: -102.790570 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -29.517 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: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -259.032505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.032505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.188749 (E_RNA) where: Base-Base interactions energy: -164.103 where: short stacking energy: -86.471 Base-Backbone interact. energy: -0.002 local terms energy: -95.083045 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -15.703 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -24.808 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: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -258.442089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.442089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.442338 (E_RNA) where: Base-Base interactions energy: -156.370 where: short stacking energy: -78.976 Base-Backbone interact. energy: -0.057 local terms energy: -102.015149 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -26.033 Dist. restrs. and SS energy: 0.000 (S_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: 416 Temperature: 1.150000 Total energy: -160.907794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.907794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.937206 (E_RNA) where: Base-Base interactions energy: -87.650 where: short stacking energy: -54.821 Base-Backbone interact. energy: 0.698 local terms energy: -73.985715 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -7.985 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: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -152.803335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.803335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.809797 (E_RNA) where: Base-Base interactions energy: -90.162 where: short stacking energy: -52.408 Base-Backbone interact. energy: 0.341 local terms energy: -62.988992 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -12.556 flat angles P-C4'-P energy: -3.773 tors. eta vs tors. theta energy: -7.976 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: 416 Temperature: 1.250000 Total energy: -156.149340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.149340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.149340 (E_RNA) where: Base-Base interactions energy: -87.842 where: short stacking energy: -50.305 Base-Backbone interact. energy: -0.058 local terms energy: -68.249778 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -6.716 tors. eta vs tors. theta energy: -6.847 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: 9, replica: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -132.701424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.701424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.739877 (E_RNA) where: Base-Base interactions energy: -62.833 where: short stacking energy: -31.343 Base-Backbone interact. energy: -0.279 local terms energy: -69.627635 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -6.227 tors. eta vs tors. theta energy: -7.500 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: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -155.113767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.113767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.127436 (E_RNA) where: Base-Base interactions energy: -81.858 where: short stacking energy: -46.411 Base-Backbone interact. energy: -0.257 local terms energy: -73.012145 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -6.104 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: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -297.282565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.282565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.282565 (E_RNA) where: Base-Base interactions energy: -180.261 where: short stacking energy: -105.159 Base-Backbone interact. energy: -0.005 local terms energy: -117.017329 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -32.963 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: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -271.354056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.354056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.358133 (E_RNA) where: Base-Base interactions energy: -172.814 where: short stacking energy: -96.666 Base-Backbone interact. energy: -0.132 local terms energy: -98.412479 where: bonds (distance) C4'-P energy: -12.130 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -27.267 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: 417 Temperature: 1.000000 Total energy: -288.604351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.604351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.607124 (E_RNA) where: Base-Base interactions energy: -189.254 where: short stacking energy: -102.108 Base-Backbone interact. energy: -0.072 local terms energy: -99.281354 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -13.872 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -28.337 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: 417 Temperature: 1.050000 Total energy: -262.742239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.742239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.811039 (E_RNA) where: Base-Base interactions energy: -160.145 where: short stacking energy: -89.890 Base-Backbone interact. energy: -0.008 local terms energy: -102.657396 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -25.114 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: 417 Temperature: 1.100000 Total energy: -252.396384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.396384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.401670 (E_RNA) where: Base-Base interactions energy: -158.925 where: short stacking energy: -90.873 Base-Backbone interact. energy: -0.045 local terms energy: -93.431988 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -29.188 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: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -167.891392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.891392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.934864 (E_RNA) where: Base-Base interactions energy: -92.507 where: short stacking energy: -55.766 Base-Backbone interact. energy: -0.545 local terms energy: -74.882440 where: bonds (distance) C4'-P energy: -11.814 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -11.593 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: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -167.984879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.984879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.984879 (E_RNA) where: Base-Base interactions energy: -92.046 where: short stacking energy: -59.800 Base-Backbone interact. energy: -0.004 local terms energy: -75.934696 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: -16.802 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -138.607697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.607697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.650298 (E_RNA) where: Base-Base interactions energy: -77.547 where: short stacking energy: -39.001 Base-Backbone interact. energy: -0.400 local terms energy: -60.704043 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -12.400 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -2.385 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: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -143.552487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.552487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.575904 (E_RNA) where: Base-Base interactions energy: -76.081 where: short stacking energy: -44.378 Base-Backbone interact. energy: -0.275 local terms energy: -67.219835 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: -3.460 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: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -137.169213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.169213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.324039 (E_RNA) where: Base-Base interactions energy: -72.455 where: short stacking energy: -42.909 Base-Backbone interact. energy: 1.310 local terms energy: -66.179001 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -13.809 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -9.027 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: 418 Temperature: 0.900000 Total energy: -287.624524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.624524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.624524 (E_RNA) where: Base-Base interactions energy: -180.803 where: short stacking energy: -100.419 Base-Backbone interact. energy: -0.023 local terms energy: -106.798923 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -29.131 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: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -277.742433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.742433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.742433 (E_RNA) where: Base-Base interactions energy: -173.192 where: short stacking energy: -94.834 Base-Backbone interact. energy: -0.029 local terms energy: -104.521176 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -26.838 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: 3, replica: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -277.106265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.106265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.111035 (E_RNA) where: Base-Base interactions energy: -174.718 where: short stacking energy: -93.539 Base-Backbone interact. energy: 0.222 local terms energy: -102.615659 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -26.463 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: 418 Temperature: 1.050000 Total energy: -284.610519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.610519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.678125 (E_RNA) where: Base-Base interactions energy: -182.779 where: short stacking energy: -104.981 Base-Backbone interact. energy: -0.022 local terms energy: -101.876889 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -27.753 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: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -272.899220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.899220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.988486 (E_RNA) where: Base-Base interactions energy: -164.497 where: short stacking energy: -94.154 Base-Backbone interact. energy: -0.518 local terms energy: -107.972733 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -30.780 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: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -177.731121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.731121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.731121 (E_RNA) where: Base-Base interactions energy: -100.798 where: short stacking energy: -56.156 Base-Backbone interact. energy: -0.114 local terms energy: -76.819297 where: bonds (distance) C4'-P energy: -13.429 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -9.392 Dist. restrs. and SS energy: 0.000 (S_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: 418 Temperature: 1.200000 Total energy: -156.867504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.867504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.019170 (E_RNA) where: Base-Base interactions energy: -86.544 where: short stacking energy: -54.814 Base-Backbone interact. energy: 0.085 local terms energy: -70.560167 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -13.752 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -7.433 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: 8, replica: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -150.962020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.962020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.962020 (E_RNA) where: Base-Base interactions energy: -70.852 where: short stacking energy: -43.109 Base-Backbone interact. energy: -0.160 local terms energy: -79.949611 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -8.406 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: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -173.350244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.350244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.350244 (E_RNA) where: Base-Base interactions energy: -95.198 where: short stacking energy: -59.603 Base-Backbone interact. energy: -0.055 local terms energy: -78.097554 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -13.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -127.492175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.492175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.638313 (E_RNA) where: Base-Base interactions energy: -59.241 where: short stacking energy: -35.422 Base-Backbone interact. energy: -0.268 local terms energy: -68.129668 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: 2.908 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: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -295.868595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.868595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.034741 (E_RNA) where: Base-Base interactions energy: -187.849 where: short stacking energy: -102.025 Base-Backbone interact. energy: -0.026 local terms energy: -108.159447 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -28.567 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: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -282.074318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.074318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.074318 (E_RNA) where: Base-Base interactions energy: -176.272 where: short stacking energy: -97.627 Base-Backbone interact. energy: -0.031 local terms energy: -105.771508 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -29.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -270.175349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.175349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.252529 (E_RNA) where: Base-Base interactions energy: -162.828 where: short stacking energy: -87.529 Base-Backbone interact. energy: -0.423 local terms energy: -107.001556 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -24.310 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: 419 Temperature: 1.050000 Total energy: -267.033140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.033140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.033140 (E_RNA) where: Base-Base interactions energy: -166.013 where: short stacking energy: -87.737 Base-Backbone interact. energy: -0.112 local terms energy: -100.907694 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -29.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -268.105408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.105408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.265847 (E_RNA) where: Base-Base interactions energy: -176.324 where: short stacking energy: -99.002 Base-Backbone interact. energy: -0.000 local terms energy: -91.940887 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -15.257 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -25.126 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: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -181.780944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.780944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.833153 (E_RNA) where: Base-Base interactions energy: -100.943 where: short stacking energy: -66.368 Base-Backbone interact. energy: -0.067 local terms energy: -80.823071 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -15.050 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: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -176.820502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.820502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.820502 (E_RNA) where: Base-Base interactions energy: -96.515 where: short stacking energy: -40.046 Base-Backbone interact. energy: -0.680 local terms energy: -79.625798 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -8.498 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: 8, replica: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -164.416549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.416549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.416549 (E_RNA) where: Base-Base interactions energy: -92.123 where: short stacking energy: -43.908 Base-Backbone interact. energy: -0.405 local terms energy: -71.888479 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -8.784 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: 8 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -147.613738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.613738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.664764 (E_RNA) where: Base-Base interactions energy: -78.081 where: short stacking energy: -34.509 Base-Backbone interact. energy: -0.341 local terms energy: -69.242235 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -3.693 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: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -134.564900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.564900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.565236 (E_RNA) where: Base-Base interactions energy: -60.427 where: short stacking energy: -28.212 Base-Backbone interact. energy: -0.234 local terms energy: -73.903834 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -3.994 Dist. restrs. and SS energy: 0.000 (S_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: 420 Temperature: 0.900000 Total energy: -301.102206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.102206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.102206 (E_RNA) where: Base-Base interactions energy: -192.094 where: short stacking energy: -106.059 Base-Backbone interact. energy: -0.187 local terms energy: -108.821279 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -27.365 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: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -286.608666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.608666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.629124 (E_RNA) where: Base-Base interactions energy: -173.498 where: short stacking energy: -98.376 Base-Backbone interact. energy: -0.021 local terms energy: -113.110320 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -30.648 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: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -276.550673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.550673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.550673 (E_RNA) where: Base-Base interactions energy: -169.422 where: short stacking energy: -90.305 Base-Backbone interact. energy: -0.134 local terms energy: -106.994751 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -23.117 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: 4, replica: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -270.331744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.331744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.347418 (E_RNA) where: Base-Base interactions energy: -163.717 where: short stacking energy: -98.291 Base-Backbone interact. energy: -0.025 local terms energy: -106.605423 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -32.188 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: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -260.989770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.989770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.003319 (E_RNA) where: Base-Base interactions energy: -169.409 where: short stacking energy: -91.550 Base-Backbone interact. energy: -0.140 local terms energy: -91.455017 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -21.857 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: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -182.761051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.761051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.761051 (E_RNA) where: Base-Base interactions energy: -99.773 where: short stacking energy: -57.609 Base-Backbone interact. energy: -0.529 local terms energy: -82.459587 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -13.420 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -154.505345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.505345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.538181 (E_RNA) where: Base-Base interactions energy: -75.820 where: short stacking energy: -41.715 Base-Backbone interact. energy: 0.094 local terms energy: -78.811502 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -6.160 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: 420 Temperature: 1.250000 Total energy: -181.984429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.984429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.517937 (E_RNA) where: Base-Base interactions energy: -99.255 where: short stacking energy: -52.243 Base-Backbone interact. energy: -0.096 local terms energy: -83.166814 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -7.233 Dist. restrs. and SS energy: 0.534 (S_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: 420 Temperature: 1.300000 Total energy: -148.754252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.754252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.966477 (E_RNA) where: Base-Base interactions energy: -80.902 where: short stacking energy: -41.730 Base-Backbone interact. energy: -0.501 local terms energy: -67.563615 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -13.715 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -2.990 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: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -146.451639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.451639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.451639 (E_RNA) where: Base-Base interactions energy: -83.047 where: short stacking energy: -48.282 Base-Backbone interact. energy: -0.117 local terms energy: -63.287981 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -12.878 flat angles P-C4'-P energy: -6.675 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: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -278.393703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.393703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.397884 (E_RNA) where: Base-Base interactions energy: -177.494 where: short stacking energy: -94.208 Base-Backbone interact. energy: -0.241 local terms energy: -100.663043 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -26.886 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: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -293.186968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.186968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.186968 (E_RNA) where: Base-Base interactions energy: -187.819 where: short stacking energy: -105.468 Base-Backbone interact. energy: -0.021 local terms energy: -105.346644 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -31.969 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: 421 Temperature: 1.000000 Total energy: -284.159011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.159011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.175129 (E_RNA) where: Base-Base interactions energy: -176.736 where: short stacking energy: -98.380 Base-Backbone interact. energy: -0.005 local terms energy: -107.433487 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -28.525 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: 4, replica: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -259.383837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.383837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.383837 (E_RNA) where: Base-Base interactions energy: -162.806 where: short stacking energy: -83.844 Base-Backbone interact. energy: -0.123 local terms energy: -96.454698 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -22.117 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: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -264.243010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.243010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.243010 (E_RNA) where: Base-Base interactions energy: -165.139 where: short stacking energy: -90.747 Base-Backbone interact. energy: -0.002 local terms energy: -99.101454 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -28.704 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: 6, replica: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -176.521111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.521111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.559914 (E_RNA) where: Base-Base interactions energy: -96.643 where: short stacking energy: -53.740 Base-Backbone interact. energy: -0.454 local terms energy: -79.462479 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -9.196 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: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -187.479839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.479839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.483495 (E_RNA) where: Base-Base interactions energy: -107.233 where: short stacking energy: -58.170 Base-Backbone interact. energy: 1.367 local terms energy: -81.617279 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -16.064 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: 421 Temperature: 1.250000 Total energy: -176.489336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.489336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.521065 (E_RNA) where: Base-Base interactions energy: -110.841 where: short stacking energy: -54.393 Base-Backbone interact. energy: 1.751 local terms energy: -67.431155 where: bonds (distance) C4'-P energy: -10.924 bonds (distance) P-C4' energy: -14.918 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -10.143 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: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -140.369545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.369545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.373985 (E_RNA) where: Base-Base interactions energy: -72.371 where: short stacking energy: -45.280 Base-Backbone interact. energy: -0.438 local terms energy: -67.564939 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -5.413 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: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -117.360473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.360473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.423008 (E_RNA) where: Base-Base interactions energy: -54.403 where: short stacking energy: -29.981 Base-Backbone interact. energy: -0.398 local terms energy: -62.622014 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -15.035 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: 4.622 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: 1, replica: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -286.691839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.691839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.708175 (E_RNA) where: Base-Base interactions energy: -179.524 where: short stacking energy: -103.735 Base-Backbone interact. energy: -0.010 local terms energy: -107.174206 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -28.070 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: 422 Temperature: 0.950000 Total energy: -267.345497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.345497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.371861 (E_RNA) where: Base-Base interactions energy: -165.381 where: short stacking energy: -95.756 Base-Backbone interact. energy: -0.024 local terms energy: -101.967313 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -22.828 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: 422 Temperature: 1.000000 Total energy: -263.763240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.763240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.939551 (E_RNA) where: Base-Base interactions energy: -165.421 where: short stacking energy: -84.603 Base-Backbone interact. energy: -0.458 local terms energy: -98.060729 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -24.018 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: 422 Temperature: 1.050000 Total energy: -245.996382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.996382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.996382 (E_RNA) where: Base-Base interactions energy: -148.822 where: short stacking energy: -75.272 Base-Backbone interact. energy: -0.977 local terms energy: -96.197015 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -21.316 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: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -274.645086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.645086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.650716 (E_RNA) where: Base-Base interactions energy: -175.752 where: short stacking energy: -103.546 Base-Backbone interact. energy: -0.022 local terms energy: -98.876559 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -29.886 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: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -181.662188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.662188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.817449 (E_RNA) where: Base-Base interactions energy: -98.241 where: short stacking energy: -53.546 Base-Backbone interact. energy: -0.185 local terms energy: -83.392213 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -13.332 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: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -168.131434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.131434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.137715 (E_RNA) where: Base-Base interactions energy: -102.255 where: short stacking energy: -48.795 Base-Backbone interact. energy: -0.169 local terms energy: -65.714121 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -8.443 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -7.997 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: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -165.373384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.373384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.373384 (E_RNA) where: Base-Base interactions energy: -94.720 where: short stacking energy: -53.462 Base-Backbone interact. energy: -0.443 local terms energy: -70.210511 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -10.926 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: 9, replica: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -148.141094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.141094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.192933 (E_RNA) where: Base-Base interactions energy: -78.154 where: short stacking energy: -47.509 Base-Backbone interact. energy: 2.176 local terms energy: -72.215203 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -7.021 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: 10, replica: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -122.922307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.922307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.922307 (E_RNA) where: Base-Base interactions energy: -57.257 where: short stacking energy: -35.837 Base-Backbone interact. energy: -0.037 local terms energy: -65.628055 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -14.276 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -4.676 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: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -295.948568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.948568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.948568 (E_RNA) where: Base-Base interactions energy: -182.821 where: short stacking energy: -95.664 Base-Backbone interact. energy: -0.148 local terms energy: -112.979657 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -29.139 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: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -273.516727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.516727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.516727 (E_RNA) where: Base-Base interactions energy: -173.974 where: short stacking energy: -102.028 Base-Backbone interact. energy: -0.084 local terms energy: -99.458783 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -27.783 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: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -252.637922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.637922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.697836 (E_RNA) where: Base-Base interactions energy: -151.670 where: short stacking energy: -81.346 Base-Backbone interact. energy: -0.470 local terms energy: -100.557321 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -23.056 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: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -270.489187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.489187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.518130 (E_RNA) where: Base-Base interactions energy: -162.415 where: short stacking energy: -87.814 Base-Backbone interact. energy: -0.063 local terms energy: -108.040632 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -25.632 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: 423 Temperature: 1.100000 Total energy: -262.957471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.957471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.962141 (E_RNA) where: Base-Base interactions energy: -166.714 where: short stacking energy: -92.274 Base-Backbone interact. energy: 2.680 local terms energy: -98.927908 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -25.201 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: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -182.956531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.956531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.991272 (E_RNA) where: Base-Base interactions energy: -101.601 where: short stacking energy: -65.549 Base-Backbone interact. energy: -0.557 local terms energy: -80.833488 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -12.941 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: 423 Temperature: 1.200000 Total energy: -160.462238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.462238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.916287 (E_RNA) where: Base-Base interactions energy: -83.572 where: short stacking energy: -50.517 Base-Backbone interact. energy: 0.040 local terms energy: -77.384250 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -11.592 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -13.697 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. 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: -164.929642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.929642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.929642 (E_RNA) where: Base-Base interactions energy: -91.759 where: short stacking energy: -54.504 Base-Backbone interact. energy: -0.131 local terms energy: -73.038918 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -8.817 tors. eta vs tors. theta energy: -4.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -146.376899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.376899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.376899 (E_RNA) where: Base-Base interactions energy: -76.012 where: short stacking energy: -36.737 Base-Backbone interact. energy: -0.242 local terms energy: -70.122579 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -7.498 tors. eta vs tors. theta energy: -6.222 Dist. restrs. and SS energy: -0.000 (S_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: 423 Temperature: 1.350000 Total energy: -113.443825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.443825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.895773 (E_RNA) where: Base-Base interactions energy: -46.615 where: short stacking energy: -37.180 Base-Backbone interact. energy: 2.210 local terms energy: -69.490319 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -2.368 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: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -291.296857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.296857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.315886 (E_RNA) where: Base-Base interactions energy: -179.305 where: short stacking energy: -99.347 Base-Backbone interact. energy: -0.037 local terms energy: -111.973823 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -29.790 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: 424 Temperature: 0.950000 Total energy: -292.480988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.480988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.480988 (E_RNA) where: Base-Base interactions energy: -183.300 where: short stacking energy: -103.542 Base-Backbone interact. energy: -0.119 local terms energy: -109.061985 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -27.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -262.924948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.924948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.966493 (E_RNA) where: Base-Base interactions energy: -163.292 where: short stacking energy: -91.235 Base-Backbone interact. energy: -0.011 local terms energy: -99.663305 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -22.858 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: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -265.424647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.424647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.439870 (E_RNA) where: Base-Base interactions energy: -165.184 where: short stacking energy: -87.037 Base-Backbone interact. energy: -0.260 local terms energy: -99.995540 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -21.323 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: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -261.356350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.356350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.420060 (E_RNA) where: Base-Base interactions energy: -165.800 where: short stacking energy: -84.681 Base-Backbone interact. energy: -0.418 local terms energy: -95.201459 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -29.595 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: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -180.116419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.116419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.116419 (E_RNA) where: Base-Base interactions energy: -105.258 where: short stacking energy: -63.407 Base-Backbone interact. energy: -0.138 local terms energy: -74.721057 where: bonds (distance) C4'-P energy: -12.338 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -19.110 flat angles P-C4'-P energy: -6.289 tors. eta vs tors. theta energy: -13.056 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: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -163.339513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.339513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.339513 (E_RNA) where: Base-Base interactions energy: -84.640 where: short stacking energy: -53.713 Base-Backbone interact. energy: 0.549 local terms energy: -79.248473 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -5.684 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: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -148.373960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.373960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.428320 (E_RNA) where: Base-Base interactions energy: -82.844 where: short stacking energy: -44.607 Base-Backbone interact. energy: -0.288 local terms energy: -65.296074 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -12.802 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: -4.033 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: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -156.275185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.275185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.314804 (E_RNA) where: Base-Base interactions energy: -77.052 where: short stacking energy: -52.735 Base-Backbone interact. energy: -0.103 local terms energy: -79.160403 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -8.256 tors. eta vs tors. theta energy: -12.075 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: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -127.615240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.615240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.615240 (E_RNA) where: Base-Base interactions energy: -70.500 where: short stacking energy: -44.837 Base-Backbone interact. energy: -0.220 local terms energy: -56.894686 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -10.108 flat angles P-C4'-P energy: -5.963 tors. eta vs tors. theta energy: -2.715 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: 1, replica: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -291.790380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.790380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.825767 (E_RNA) where: Base-Base interactions energy: -180.480 where: short stacking energy: -103.949 Base-Backbone interact. energy: -0.024 local terms energy: -111.322181 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -28.663 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: 2, replica: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -279.532023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.532023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.532023 (E_RNA) where: Base-Base interactions energy: -176.747 where: short stacking energy: -96.103 Base-Backbone interact. energy: 0.922 local terms energy: -103.706756 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -25.894 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: 3, replica: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -294.954574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.954574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.956841 (E_RNA) where: Base-Base interactions energy: -183.796 where: short stacking energy: -100.485 Base-Backbone interact. energy: 0.425 local terms energy: -111.585187 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -28.826 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: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -262.436729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.436729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.437937 (E_RNA) where: Base-Base interactions energy: -161.575 where: short stacking energy: -84.238 Base-Backbone interact. energy: 1.463 local terms energy: -102.326426 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -24.807 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: 425 Temperature: 1.100000 Total energy: -243.090462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.090462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.092646 (E_RNA) where: Base-Base interactions energy: -149.736 where: short stacking energy: -79.983 Base-Backbone interact. energy: -0.310 local terms energy: -93.046185 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -20.427 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: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -182.965933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.965933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.965933 (E_RNA) where: Base-Base interactions energy: -100.451 where: short stacking energy: -60.672 Base-Backbone interact. energy: -0.057 local terms energy: -82.458221 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -12.803 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -18.073 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: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -163.161217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.161217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.163421 (E_RNA) where: Base-Base interactions energy: -91.311 where: short stacking energy: -54.190 Base-Backbone interact. energy: -0.225 local terms energy: -71.628104 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -7.203 tors. eta vs tors. theta energy: -9.686 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: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -148.387789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.387789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.420763 (E_RNA) where: Base-Base interactions energy: -79.246 where: short stacking energy: -41.491 Base-Backbone interact. energy: -0.049 local terms energy: -69.126070 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -4.148 tors. eta vs tors. theta energy: -5.860 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: 425 Temperature: 1.300000 Total energy: -142.705973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.705973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.705973 (E_RNA) where: Base-Base interactions energy: -76.271 where: short stacking energy: -48.270 Base-Backbone interact. energy: -0.182 local terms energy: -66.253126 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -2.331 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: 10, replica: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -133.962787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.962787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.975943 (E_RNA) where: Base-Base interactions energy: -65.289 where: short stacking energy: -37.668 Base-Backbone interact. energy: -0.178 local terms energy: -68.509259 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -3.785 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: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -285.039612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.039612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.047716 (E_RNA) where: Base-Base interactions energy: -170.595 where: short stacking energy: -94.884 Base-Backbone interact. energy: -0.059 local terms energy: -114.394146 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -30.958 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: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -283.677456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.677456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.752661 (E_RNA) where: Base-Base interactions energy: -173.959 where: short stacking energy: -101.946 Base-Backbone interact. energy: 1.376 local terms energy: -111.168977 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -28.960 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: 3, replica: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -261.853831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.853831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.003789 (E_RNA) where: Base-Base interactions energy: -164.735 where: short stacking energy: -86.255 Base-Backbone interact. energy: -0.094 local terms energy: -97.174965 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -26.455 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: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -261.844861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.844861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.902165 (E_RNA) where: Base-Base interactions energy: -163.035 where: short stacking energy: -93.320 Base-Backbone interact. energy: -0.012 local terms energy: -98.855466 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -25.053 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: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -260.875885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.875885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.875885 (E_RNA) where: Base-Base interactions energy: -171.230 where: short stacking energy: -95.659 Base-Backbone interact. energy: -0.007 local terms energy: -89.638984 where: bonds (distance) C4'-P energy: -14.170 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -26.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -172.719778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.719778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.719778 (E_RNA) where: Base-Base interactions energy: -96.068 where: short stacking energy: -49.131 Base-Backbone interact. energy: 0.135 local terms energy: -76.785986 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -9.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -170.442272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.442272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.462292 (E_RNA) where: Base-Base interactions energy: -82.220 where: short stacking energy: -44.442 Base-Backbone interact. energy: -0.310 local terms energy: -87.932433 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -9.573 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: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -158.704601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.704601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.778941 (E_RNA) where: Base-Base interactions energy: -89.844 where: short stacking energy: -48.000 Base-Backbone interact. energy: -0.170 local terms energy: -68.765175 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -10.858 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -5.744 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: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -136.957705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.957705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.957705 (E_RNA) where: Base-Base interactions energy: -75.171 where: short stacking energy: -43.757 Base-Backbone interact. energy: -0.073 local terms energy: -61.713278 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -5.092 tors. eta vs tors. theta energy: -0.999 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: 10, replica: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -145.668494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.668494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.701541 (E_RNA) where: Base-Base interactions energy: -77.400 where: short stacking energy: -31.002 Base-Backbone interact. energy: -0.242 local terms energy: -68.059487 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -14.900 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -8.215 tors. eta vs tors. theta energy: -5.036 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: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -283.481060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.481060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.573128 (E_RNA) where: Base-Base interactions energy: -185.242 where: short stacking energy: -101.864 Base-Backbone interact. energy: -0.340 local terms energy: -97.991020 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -28.069 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: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -279.563914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.563914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.580264 (E_RNA) where: Base-Base interactions energy: -180.653 where: short stacking energy: -96.149 Base-Backbone interact. energy: -0.304 local terms energy: -98.623905 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -29.485 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: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -271.951240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.951240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.951240 (E_RNA) where: Base-Base interactions energy: -174.314 where: short stacking energy: -93.678 Base-Backbone interact. energy: -0.107 local terms energy: -97.530085 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -23.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -255.013869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.013869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.013869 (E_RNA) where: Base-Base interactions energy: -152.870 where: short stacking energy: -76.594 Base-Backbone interact. energy: -0.017 local terms energy: -102.126078 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -21.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -247.511885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.511885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.515347 (E_RNA) where: Base-Base interactions energy: -148.004 where: short stacking energy: -84.839 Base-Backbone interact. energy: -0.058 local terms energy: -99.453364 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -21.611 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: 427 Temperature: 1.150000 Total energy: -170.986247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.986247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.057736 (E_RNA) where: Base-Base interactions energy: -85.135 where: short stacking energy: -54.692 Base-Backbone interact. energy: -0.011 local terms energy: -85.911563 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -15.844 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: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -163.556742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.556742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.556742 (E_RNA) where: Base-Base interactions energy: -87.606 where: short stacking energy: -52.343 Base-Backbone interact. energy: -0.436 local terms energy: -75.514998 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -4.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -166.392970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.392970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.599144 (E_RNA) where: Base-Base interactions energy: -97.510 where: short stacking energy: -44.895 Base-Backbone interact. energy: -0.320 local terms energy: -68.768535 where: bonds (distance) C4'-P energy: -13.876 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -10.207 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: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -140.385021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.385021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.385021 (E_RNA) where: Base-Base interactions energy: -75.708 where: short stacking energy: -45.837 Base-Backbone interact. energy: -1.019 local terms energy: -63.658734 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -13.601 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -7.152 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: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -144.516730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.516730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.516730 (E_RNA) where: Base-Base interactions energy: -76.656 where: short stacking energy: -41.958 Base-Backbone interact. energy: -0.168 local terms energy: -67.692608 where: bonds (distance) C4'-P energy: -12.179 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -3.151 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: 1, replica: 10 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -287.492796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.492796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.503140 (E_RNA) where: Base-Base interactions energy: -176.524 where: short stacking energy: -100.105 Base-Backbone interact. energy: -0.010 local terms energy: -110.968519 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -27.633 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: 428 Temperature: 0.950000 Total energy: -262.142464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.142464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.244786 (E_RNA) where: Base-Base interactions energy: -165.024 where: short stacking energy: -88.050 Base-Backbone interact. energy: -0.034 local terms energy: -97.187047 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -20.764 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: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -265.379812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.379812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.513472 (E_RNA) where: Base-Base interactions energy: -161.130 where: short stacking energy: -92.188 Base-Backbone interact. energy: -0.283 local terms energy: -104.100763 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -27.382 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: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -254.175434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.175434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.238718 (E_RNA) where: Base-Base interactions energy: -150.121 where: short stacking energy: -80.390 Base-Backbone interact. energy: -0.339 local terms energy: -103.778419 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -28.906 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: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -190.201030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.201030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.278600 (E_RNA) where: Base-Base interactions energy: -96.529 where: short stacking energy: -57.621 Base-Backbone interact. energy: -0.007 local terms energy: -93.742843 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -15.489 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: 6, replica: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -254.031893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.031893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.318077 (E_RNA) where: Base-Base interactions energy: -164.660 where: short stacking energy: -82.864 Base-Backbone interact. energy: 0.055 local terms energy: -89.713414 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -22.811 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: 7, replica: 6 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -173.181606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.181606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.181606 (E_RNA) where: Base-Base interactions energy: -95.567 where: short stacking energy: -57.825 Base-Backbone interact. energy: -0.344 local terms energy: -77.269808 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -14.538 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -13.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -156.484977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.484977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.623849 (E_RNA) where: Base-Base interactions energy: -73.939 where: short stacking energy: -46.179 Base-Backbone interact. energy: -0.130 local terms energy: -82.554828 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -7.575 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: 9, replica: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -143.224949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.224949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.242344 (E_RNA) where: Base-Base interactions energy: -72.616 where: short stacking energy: -42.512 Base-Backbone interact. energy: -0.271 local terms energy: -70.354757 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -6.716 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: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -128.721195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.721195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.757668 (E_RNA) where: Base-Base interactions energy: -57.213 where: short stacking energy: -30.499 Base-Backbone interact. energy: -0.781 local terms energy: -70.763726 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: 1.893 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: 10 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -292.785159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.785159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.785159 (E_RNA) where: Base-Base interactions energy: -183.949 where: short stacking energy: -98.639 Base-Backbone interact. energy: -0.123 local terms energy: -108.712770 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -27.719 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: 2, replica: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -262.492816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.492816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.502612 (E_RNA) where: Base-Base interactions energy: -161.047 where: short stacking energy: -88.828 Base-Backbone interact. energy: -0.035 local terms energy: -101.420533 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -22.110 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: 429 Temperature: 1.000000 Total energy: -264.412630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.412630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.710838 (E_RNA) where: Base-Base interactions energy: -163.602 where: short stacking energy: -81.577 Base-Backbone interact. energy: -0.229 local terms energy: -100.880026 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -23.736 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: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -254.366137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.366137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.392945 (E_RNA) where: Base-Base interactions energy: -152.376 where: short stacking energy: -84.533 Base-Backbone interact. energy: -0.288 local terms energy: -101.729039 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -26.165 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: 9 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -185.936221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.936221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.975735 (E_RNA) where: Base-Base interactions energy: -87.613 where: short stacking energy: -56.240 Base-Backbone interact. energy: -0.178 local terms energy: -98.184477 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -15.453 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: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -235.781741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.781741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.781741 (E_RNA) where: Base-Base interactions energy: -144.145 where: short stacking energy: -79.566 Base-Backbone interact. energy: -0.261 local terms energy: -91.376519 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -18.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -184.553270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.553270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.557439 (E_RNA) where: Base-Base interactions energy: -103.959 where: short stacking energy: -58.103 Base-Backbone interact. energy: 2.599 local terms energy: -83.197726 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -14.632 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: 429 Temperature: 1.250000 Total energy: -151.094369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.094369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.282307 (E_RNA) where: Base-Base interactions energy: -90.801 where: short stacking energy: -41.933 Base-Backbone interact. energy: -0.242 local terms energy: -60.239254 where: bonds (distance) C4'-P energy: -13.496 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -11.736 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -0.698 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: 2 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -140.071780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.071780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.075685 (E_RNA) where: Base-Base interactions energy: -72.944 where: short stacking energy: -42.582 Base-Backbone interact. energy: -0.346 local terms energy: -66.785330 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -13.944 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -7.365 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: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -121.117205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.117205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.182444 (E_RNA) where: Base-Base interactions energy: -59.811 where: short stacking energy: -32.162 Base-Backbone interact. energy: -0.378 local terms energy: -60.993960 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -9.560 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -6.368 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: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -298.833619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.833619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.846380 (E_RNA) where: Base-Base interactions energy: -183.103 where: short stacking energy: -101.428 Base-Backbone interact. energy: -0.076 local terms energy: -115.667470 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -34.184 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: 430 Temperature: 0.950000 Total energy: -267.372738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.372738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.389894 (E_RNA) where: Base-Base interactions energy: -170.119 where: short stacking energy: -94.905 Base-Backbone interact. energy: -0.195 local terms energy: -97.076236 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -6.896 tors. eta vs tors. theta energy: -26.510 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: 430 Temperature: 1.000000 Total energy: -262.243066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.243066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.243066 (E_RNA) where: Base-Base interactions energy: -162.768 where: short stacking energy: -84.982 Base-Backbone interact. energy: -0.212 local terms energy: -99.262877 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -18.393 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: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -248.135142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.135142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.511024 (E_RNA) where: Base-Base interactions energy: -160.954 where: short stacking energy: -85.896 Base-Backbone interact. energy: -0.109 local terms energy: -87.447603 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -7.212 tors. eta vs tors. theta energy: -25.679 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -247.603842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.603842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.193376 (E_RNA) where: Base-Base interactions energy: -161.201 where: short stacking energy: -81.809 Base-Backbone interact. energy: -0.146 local terms energy: -86.846242 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -17.347 Dist. restrs. and SS energy: 0.590 (S_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: 430 Temperature: 1.150000 Total energy: -174.525719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.525719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.525719 (E_RNA) where: Base-Base interactions energy: -90.267 where: short stacking energy: -51.893 Base-Backbone interact. energy: 0.802 local terms energy: -85.061178 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -12.028 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: 7, replica: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -167.829410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.829410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.842653 (E_RNA) where: Base-Base interactions energy: -84.771 where: short stacking energy: -45.056 Base-Backbone interact. energy: -0.149 local terms energy: -82.923029 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -6.980 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: 430 Temperature: 1.250000 Total energy: -144.396876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.396876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.396876 (E_RNA) where: Base-Base interactions energy: -73.901 where: short stacking energy: -46.055 Base-Backbone interact. energy: -0.198 local terms energy: -70.297148 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -3.550 Dist. restrs. and SS energy: 0.000 (S_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: 430 Temperature: 1.300000 Total energy: -140.467980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.467980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.580087 (E_RNA) where: Base-Base interactions energy: -59.871 where: short stacking energy: -36.623 Base-Backbone interact. energy: -0.408 local terms energy: -80.301934 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -8.243 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: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -155.499478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.499478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.634848 (E_RNA) where: Base-Base interactions energy: -89.530 where: short stacking energy: -46.431 Base-Backbone interact. energy: -0.553 local terms energy: -65.552128 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -3.330 tors. eta vs tors. theta energy: -5.522 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: 1, replica: 10 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -290.365184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.365184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.371917 (E_RNA) where: Base-Base interactions energy: -187.683 where: short stacking energy: -101.470 Base-Backbone interact. energy: -0.106 local terms energy: -102.582316 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -30.991 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: 431 Temperature: 0.950000 Total energy: -266.821460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.821460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.928270 (E_RNA) where: Base-Base interactions energy: -176.590 where: short stacking energy: -91.965 Base-Backbone interact. energy: -0.105 local terms energy: -90.233228 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -22.982 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: 3, replica: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -262.161496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.161496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.161496 (E_RNA) where: Base-Base interactions energy: -174.060 where: short stacking energy: -94.171 Base-Backbone interact. energy: -0.526 local terms energy: -87.575282 where: bonds (distance) C4'-P energy: -12.699 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -24.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -255.807874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.807874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.809057 (E_RNA) where: Base-Base interactions energy: -155.202 where: short stacking energy: -85.420 Base-Backbone interact. energy: -0.068 local terms energy: -100.538759 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -22.115 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: 5, replica: 7 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -241.553077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.553077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.580361 (E_RNA) where: Base-Base interactions energy: -156.807 where: short stacking energy: -82.427 Base-Backbone interact. energy: -0.026 local terms energy: -84.747577 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -13.051 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -24.036 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: 431 Temperature: 1.150000 Total energy: -176.521106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.521106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.793881 (E_RNA) where: Base-Base interactions energy: -96.661 where: short stacking energy: -51.909 Base-Backbone interact. energy: -0.345 local terms energy: -79.787761 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -8.645 tors. eta vs tors. theta energy: -13.191 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: 7, replica: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -165.381496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.381496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.381496 (E_RNA) where: Base-Base interactions energy: -77.809 where: short stacking energy: -38.269 Base-Backbone interact. energy: -0.086 local terms energy: -87.486440 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: -12.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -156.828661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.828661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.874969 (E_RNA) where: Base-Base interactions energy: -78.865 where: short stacking energy: -52.446 Base-Backbone interact. energy: 0.905 local terms energy: -78.915584 where: bonds (distance) C4'-P energy: -11.082 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -12.278 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: 431 Temperature: 1.300000 Total energy: -152.746933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.746933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.746933 (E_RNA) where: Base-Base interactions energy: -75.613 where: short stacking energy: -42.385 Base-Backbone interact. energy: -0.421 local terms energy: -76.712688 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -6.001 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: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -134.414973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.414973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.428685 (E_RNA) where: Base-Base interactions energy: -75.503 where: short stacking energy: -30.387 Base-Backbone interact. energy: -0.252 local terms energy: -58.674136 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: -0.809 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: 432 Temperature: 0.900000 Total energy: -279.889561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.889561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.915072 (E_RNA) where: Base-Base interactions energy: -166.352 where: short stacking energy: -91.975 Base-Backbone interact. energy: -0.107 local terms energy: -113.456161 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -26.635 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: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -283.978466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.978466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.013786 (E_RNA) where: Base-Base interactions energy: -172.349 where: short stacking energy: -96.399 Base-Backbone interact. energy: -0.037 local terms energy: -111.627720 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -28.509 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: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -267.580745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.580745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.593947 (E_RNA) where: Base-Base interactions energy: -167.725 where: short stacking energy: -83.408 Base-Backbone interact. energy: -0.002 local terms energy: -99.866722 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -26.426 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: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -247.200806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.200806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.340981 (E_RNA) where: Base-Base interactions energy: -151.367 where: short stacking energy: -83.392 Base-Backbone interact. energy: -0.482 local terms energy: -95.491933 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -21.859 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: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -260.716758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.716758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.716758 (E_RNA) where: Base-Base interactions energy: -161.370 where: short stacking energy: -89.028 Base-Backbone interact. energy: -0.004 local terms energy: -99.342671 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -26.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -176.056550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.056550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.056550 (E_RNA) where: Base-Base interactions energy: -97.804 where: short stacking energy: -47.057 Base-Backbone interact. energy: 3.140 local terms energy: -81.392542 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -9.696 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: 9 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -158.916066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.916066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.959245 (E_RNA) where: Base-Base interactions energy: -81.308 where: short stacking energy: -43.423 Base-Backbone interact. energy: -0.286 local terms energy: -77.364824 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -7.669 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: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -140.595301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.595301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.602273 (E_RNA) where: Base-Base interactions energy: -75.479 where: short stacking energy: -36.110 Base-Backbone interact. energy: 0.521 local terms energy: -65.644218 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -12.518 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -1.768 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: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -143.067799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.067799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.067799 (E_RNA) where: Base-Base interactions energy: -76.929 where: short stacking energy: -40.449 Base-Backbone interact. energy: -0.273 local terms energy: -65.865632 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: -2.841 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: 10, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -137.196770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.196770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.262301 (E_RNA) where: Base-Base interactions energy: -73.003 where: short stacking energy: -34.834 Base-Backbone interact. energy: -0.231 local terms energy: -64.028444 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -0.703 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: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -285.410016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.410016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.410016 (E_RNA) where: Base-Base interactions energy: -173.679 where: short stacking energy: -95.966 Base-Backbone interact. energy: -0.082 local terms energy: -111.649110 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -26.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -298.744456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.744456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.750692 (E_RNA) where: Base-Base interactions energy: -186.066 where: short stacking energy: -103.460 Base-Backbone interact. energy: -0.005 local terms energy: -112.679516 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -29.799 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: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -280.127359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.127359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.218632 (E_RNA) where: Base-Base interactions energy: -170.469 where: short stacking energy: -87.917 Base-Backbone interact. energy: -0.361 local terms energy: -109.388176 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -26.342 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: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -269.338550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.338550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.413472 (E_RNA) where: Base-Base interactions energy: -177.750 where: short stacking energy: -100.309 Base-Backbone interact. energy: 2.741 local terms energy: -94.404747 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -26.510 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: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -241.761424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.761424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.008362 (E_RNA) where: Base-Base interactions energy: -145.205 where: short stacking energy: -76.457 Base-Backbone interact. energy: -0.040 local terms energy: -96.763466 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -17.503 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: 6, replica: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -182.027238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.027238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.033782 (E_RNA) where: Base-Base interactions energy: -105.549 where: short stacking energy: -66.396 Base-Backbone interact. energy: 0.276 local terms energy: -76.760366 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -8.558 tors. eta vs tors. theta energy: -14.532 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: 8 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -166.183144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.183144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.183144 (E_RNA) where: Base-Base interactions energy: -80.718 where: short stacking energy: -45.211 Base-Backbone interact. energy: 0.409 local terms energy: -85.874060 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -8.761 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: 8, replica: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -179.409414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.409414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.844730 (E_RNA) where: Base-Base interactions energy: -93.552 where: short stacking energy: -59.189 Base-Backbone interact. energy: -0.135 local terms energy: -86.157602 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -15.987 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: 9, replica: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -147.806912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.806912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.847036 (E_RNA) where: Base-Base interactions energy: -85.939 where: short stacking energy: -49.955 Base-Backbone interact. energy: -1.141 local terms energy: -60.766678 where: bonds (distance) C4'-P energy: -11.694 bonds (distance) P-C4' energy: -13.600 flat angles C4'-P-C4' energy: -13.414 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -11.818 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: 433 Temperature: 1.350000 Total energy: -125.587718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.587718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.587718 (E_RNA) where: Base-Base interactions energy: -63.451 where: short stacking energy: -32.903 Base-Backbone interact. energy: 0.026 local terms energy: -62.162583 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -5.223 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: 1, replica: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -281.705826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.705826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.705826 (E_RNA) where: Base-Base interactions energy: -170.543 where: short stacking energy: -90.098 Base-Backbone interact. energy: 0.734 local terms energy: -111.897081 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -29.064 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: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -284.220414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.220414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.227223 (E_RNA) where: Base-Base interactions energy: -171.874 where: short stacking energy: -100.030 Base-Backbone interact. energy: -0.215 local terms energy: -112.138694 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -27.748 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: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -285.107176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.107176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.108037 (E_RNA) where: Base-Base interactions energy: -178.616 where: short stacking energy: -102.162 Base-Backbone interact. energy: -0.085 local terms energy: -106.407785 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -29.009 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: 434 Temperature: 1.050000 Total energy: -258.662246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.662246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.670476 (E_RNA) where: Base-Base interactions energy: -161.383 where: short stacking energy: -94.950 Base-Backbone interact. energy: 0.264 local terms energy: -97.551741 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -23.628 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: 434 Temperature: 1.100000 Total energy: -250.304456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.304456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.304456 (E_RNA) where: Base-Base interactions energy: -154.270 where: short stacking energy: -86.737 Base-Backbone interact. energy: -0.169 local terms energy: -95.864588 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -22.484 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: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -200.840276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.840276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.840276 (E_RNA) where: Base-Base interactions energy: -110.696 where: short stacking energy: -74.236 Base-Backbone interact. energy: -0.033 local terms energy: -90.111934 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -15.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -184.966614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.966614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.984162 (E_RNA) where: Base-Base interactions energy: -103.447 where: short stacking energy: -61.038 Base-Backbone interact. energy: 1.660 local terms energy: -83.197209 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -13.714 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: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -144.618991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.618991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.630244 (E_RNA) where: Base-Base interactions energy: -71.501 where: short stacking energy: -41.626 Base-Backbone interact. energy: -0.428 local terms energy: -72.700762 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -12.071 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -4.562 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: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -133.654553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.654553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.683585 (E_RNA) where: Base-Base interactions energy: -67.477 where: short stacking energy: -42.769 Base-Backbone interact. energy: -0.333 local terms energy: -65.873019 where: bonds (distance) C4'-P energy: -11.972 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -4.762 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: 434 Temperature: 1.350000 Total energy: -143.754963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.754963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.807839 (E_RNA) where: Base-Base interactions energy: -73.867 where: short stacking energy: -47.397 Base-Backbone interact. energy: -0.066 local terms energy: -69.874797 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -10.734 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: -12.825 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: 1, replica: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -301.523773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.523773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.639589 (E_RNA) where: Base-Base interactions energy: -181.369 where: short stacking energy: -106.524 Base-Backbone interact. energy: -0.002 local terms energy: -120.268535 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -21.848 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -33.855 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: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -284.640882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.640882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.640882 (E_RNA) where: Base-Base interactions energy: -177.738 where: short stacking energy: -95.151 Base-Backbone interact. energy: -0.948 local terms energy: -105.954986 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -28.280 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: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -263.061472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.061472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.061472 (E_RNA) where: Base-Base interactions energy: -162.285 where: short stacking energy: -84.423 Base-Backbone interact. energy: -0.063 local terms energy: -100.713861 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -28.952 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: 4, replica: 3 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -266.981106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.981106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.981106 (E_RNA) where: Base-Base interactions energy: -164.430 where: short stacking energy: -91.754 Base-Backbone interact. energy: -0.054 local terms energy: -102.496957 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -27.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -217.867732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.867732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.867732 (E_RNA) where: Base-Base interactions energy: -144.766 where: short stacking energy: -66.504 Base-Backbone interact. energy: -0.516 local terms energy: -72.585605 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -11.540 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -8.685 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: 6, replica: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -186.957727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.957727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.957727 (E_RNA) where: Base-Base interactions energy: -108.584 where: short stacking energy: -64.029 Base-Backbone interact. energy: 2.004 local terms energy: -80.377822 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -10.693 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: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -164.720596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.720596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.886797 (E_RNA) where: Base-Base interactions energy: -91.079 where: short stacking energy: -53.162 Base-Backbone interact. energy: -0.034 local terms energy: -73.774046 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -12.598 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: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -162.154212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.154212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.181014 (E_RNA) where: Base-Base interactions energy: -77.175 where: short stacking energy: -45.061 Base-Backbone interact. energy: -0.189 local terms energy: -84.816895 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -6.797 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: 8 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -158.997720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.997720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.997720 (E_RNA) where: Base-Base interactions energy: -96.557 where: short stacking energy: -49.318 Base-Backbone interact. energy: -0.114 local terms energy: -62.326339 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -3.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -143.366769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.366769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.366769 (E_RNA) where: Base-Base interactions energy: -69.040 where: short stacking energy: -39.948 Base-Backbone interact. energy: -0.129 local terms energy: -74.197399 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -5.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -289.199590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.199590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.208652 (E_RNA) where: Base-Base interactions energy: -178.117 where: short stacking energy: -95.241 Base-Backbone interact. energy: -0.006 local terms energy: -111.085781 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -29.450 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: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -291.805781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.805781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.832368 (E_RNA) where: Base-Base interactions energy: -182.212 where: short stacking energy: -107.009 Base-Backbone interact. energy: -0.004 local terms energy: -109.616400 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -33.632 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: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -267.356549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.356549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.487412 (E_RNA) where: Base-Base interactions energy: -160.084 where: short stacking energy: -91.627 Base-Backbone interact. energy: -0.010 local terms energy: -107.393078 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -29.096 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: 436 Temperature: 1.050000 Total energy: -260.509096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.509096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.509096 (E_RNA) where: Base-Base interactions energy: -160.748 where: short stacking energy: -87.233 Base-Backbone interact. energy: -0.003 local terms energy: -99.757950 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -28.235 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: 5, replica: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -248.359394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.359394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.359394 (E_RNA) where: Base-Base interactions energy: -151.684 where: short stacking energy: -86.162 Base-Backbone interact. energy: -0.014 local terms energy: -96.662198 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -25.715 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: 6, replica: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -187.846983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.846983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.924813 (E_RNA) where: Base-Base interactions energy: -111.808 where: short stacking energy: -53.668 Base-Backbone interact. energy: -0.219 local terms energy: -75.898194 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -7.378 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: 436 Temperature: 1.200000 Total energy: -171.985892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.985892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.000392 (E_RNA) where: Base-Base interactions energy: -89.091 where: short stacking energy: -59.712 Base-Backbone interact. energy: 0.879 local terms energy: -83.788538 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -10.639 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: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -175.071599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.071599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.319929 (E_RNA) where: Base-Base interactions energy: -92.628 where: short stacking energy: -48.561 Base-Backbone interact. energy: -0.028 local terms energy: -82.663524 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -13.671 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: 9, replica: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -148.717567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.717567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.754050 (E_RNA) where: Base-Base interactions energy: -71.949 where: short stacking energy: -44.968 Base-Backbone interact. energy: 0.288 local terms energy: -77.092843 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -6.406 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: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -133.961612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.961612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.989772 (E_RNA) where: Base-Base interactions energy: -61.870 where: short stacking energy: -40.759 Base-Backbone interact. energy: -0.107 local terms energy: -72.012507 where: bonds (distance) C4'-P energy: -10.897 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -14.021 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -11.112 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: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -299.228286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.228286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.316552 (E_RNA) where: Base-Base interactions energy: -191.755 where: short stacking energy: -109.268 Base-Backbone interact. energy: -0.001 local terms energy: -107.561250 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -31.191 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: 2, replica: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -279.154472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.154472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.154472 (E_RNA) where: Base-Base interactions energy: -176.356 where: short stacking energy: -102.262 Base-Backbone interact. energy: -0.054 local terms energy: -102.744333 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -29.878 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: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -256.805019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.805019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.805019 (E_RNA) where: Base-Base interactions energy: -157.533 where: short stacking energy: -84.500 Base-Backbone interact. energy: -0.148 local terms energy: -99.123427 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -24.526 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: 4, replica: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -254.899941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.899941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.215518 (E_RNA) where: Base-Base interactions energy: -161.094 where: short stacking energy: -86.158 Base-Backbone interact. energy: -0.083 local terms energy: -94.038954 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -21.839 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: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -261.846354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.846354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.135969 (E_RNA) where: Base-Base interactions energy: -159.351 where: short stacking energy: -93.752 Base-Backbone interact. energy: -0.121 local terms energy: -102.663438 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -27.894 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: 6, replica: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -162.150590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.150590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.284800 (E_RNA) where: Base-Base interactions energy: -88.955 where: short stacking energy: -52.454 Base-Backbone interact. energy: -0.194 local terms energy: -73.135438 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -13.924 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -9.221 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: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -156.802182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.802182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.974700 (E_RNA) where: Base-Base interactions energy: -87.757 where: short stacking energy: -56.857 Base-Backbone interact. energy: -0.380 local terms energy: -68.838026 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -6.054 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: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -167.064211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.064211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.064211 (E_RNA) where: Base-Base interactions energy: -105.087 where: short stacking energy: -43.654 Base-Backbone interact. energy: 0.494 local terms energy: -62.471412 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -12.010 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -7.853 tors. eta vs tors. theta energy: -3.659 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: 9, replica: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -142.185125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.185125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.888300 (E_RNA) where: Base-Base interactions energy: -65.910 where: short stacking energy: -43.132 Base-Backbone interact. energy: 1.306 local terms energy: -78.283599 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: -10.740 Dist. restrs. and SS energy: 0.703 (S_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: 437 Temperature: 1.350000 Total energy: -128.453707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.453707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.476279 (E_RNA) where: Base-Base interactions energy: -65.827 where: short stacking energy: -35.757 Base-Backbone interact. energy: -0.317 local terms energy: -62.332815 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -11.390 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -2.984 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: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -295.421723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.421723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.567684 (E_RNA) where: Base-Base interactions energy: -184.242 where: short stacking energy: -98.467 Base-Backbone interact. energy: -0.002 local terms energy: -111.324040 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -29.256 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: 2, replica: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -290.538468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.538468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.538468 (E_RNA) where: Base-Base interactions energy: -184.082 where: short stacking energy: -101.277 Base-Backbone interact. energy: -0.158 local terms energy: -106.298600 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -31.815 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: 3, replica: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -261.908263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.908263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.908263 (E_RNA) where: Base-Base interactions energy: -166.311 where: short stacking energy: -93.627 Base-Backbone interact. energy: -0.215 local terms energy: -95.381999 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -7.674 tors. eta vs tors. theta energy: -30.759 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: 4, replica: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -277.059565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.059565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.097005 (E_RNA) where: Base-Base interactions energy: -178.161 where: short stacking energy: -102.457 Base-Backbone interact. energy: -0.104 local terms energy: -98.831707 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -27.426 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: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -259.527297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.527297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.529423 (E_RNA) where: Base-Base interactions energy: -164.798 where: short stacking energy: -87.731 Base-Backbone interact. energy: -0.267 local terms energy: -94.464279 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -22.343 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: 438 Temperature: 1.150000 Total energy: -181.897019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.897019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.897019 (E_RNA) where: Base-Base interactions energy: -100.994 where: short stacking energy: -58.031 Base-Backbone interact. energy: -0.486 local terms energy: -80.416845 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -7.291 tors. eta vs tors. theta energy: -13.466 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -177.336482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.336482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.456191 (E_RNA) where: Base-Base interactions energy: -98.035 where: short stacking energy: -57.461 Base-Backbone interact. energy: -0.538 local terms energy: -78.883334 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -13.466 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: 8, replica: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -145.264315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.264315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.419583 (E_RNA) where: Base-Base interactions energy: -80.094 where: short stacking energy: -54.381 Base-Backbone interact. energy: -0.289 local terms energy: -65.037341 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -15.703 flat angles C4'-P-C4' energy: -11.997 flat angles P-C4'-P energy: -7.213 tors. eta vs tors. theta energy: -12.978 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: 9, replica: 8 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -156.066832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.066832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.110413 (E_RNA) where: Base-Base interactions energy: -76.973 where: short stacking energy: -48.821 Base-Backbone interact. energy: -0.299 local terms energy: -78.838864 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -11.514 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: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -131.814350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.814350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.814350 (E_RNA) where: Base-Base interactions energy: -69.336 where: short stacking energy: -34.194 Base-Backbone interact. energy: -0.293 local terms energy: -62.185807 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -1.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -294.141738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.141738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.142282 (E_RNA) where: Base-Base interactions energy: -186.264 where: short stacking energy: -97.575 Base-Backbone interact. energy: -0.726 local terms energy: -107.152160 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -27.762 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: 439 Temperature: 0.950000 Total energy: -290.365436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.365436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.365436 (E_RNA) where: Base-Base interactions energy: -184.501 where: short stacking energy: -100.344 Base-Backbone interact. energy: -0.030 local terms energy: -105.834400 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -28.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -277.486804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.486804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.604638 (E_RNA) where: Base-Base interactions energy: -174.375 where: short stacking energy: -97.155 Base-Backbone interact. energy: -0.748 local terms energy: -102.482212 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -26.631 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: 5 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -268.362151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.362151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.390626 (E_RNA) where: Base-Base interactions energy: -161.780 where: short stacking energy: -85.637 Base-Backbone interact. energy: -0.111 local terms energy: -106.499984 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -29.929 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: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -261.343216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.343216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.388781 (E_RNA) where: Base-Base interactions energy: -168.667 where: short stacking energy: -89.935 Base-Backbone interact. energy: -0.142 local terms energy: -92.579007 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -19.372 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: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -178.144135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.144135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.156105 (E_RNA) where: Base-Base interactions energy: -99.201 where: short stacking energy: -57.307 Base-Backbone interact. energy: 0.831 local terms energy: -79.786728 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -8.293 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: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -171.157680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.157680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.271345 (E_RNA) where: Base-Base interactions energy: -101.228 where: short stacking energy: -52.231 Base-Backbone interact. energy: -0.280 local terms energy: -69.764157 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -7.621 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: 439 Temperature: 1.250000 Total energy: -136.596359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.596359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.679582 (E_RNA) where: Base-Base interactions energy: -64.044 where: short stacking energy: -31.369 Base-Backbone interact. energy: 3.148 local terms energy: -75.782978 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -14.902 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -9.678 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: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -143.597882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.597882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.620625 (E_RNA) where: Base-Base interactions energy: -81.317 where: short stacking energy: -39.121 Base-Backbone interact. energy: -0.317 local terms energy: -61.987119 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -12.675 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -3.292 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: 439 Temperature: 1.350000 Total energy: -140.330176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.330176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.330176 (E_RNA) where: Base-Base interactions energy: -72.250 where: short stacking energy: -37.018 Base-Backbone interact. energy: -0.976 local terms energy: -67.103960 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -13.445 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -2.650 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: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -296.792438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.792438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.043876 (E_RNA) where: Base-Base interactions energy: -188.607 where: short stacking energy: -104.645 Base-Backbone interact. energy: -0.096 local terms energy: -108.340769 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -29.334 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: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -290.369573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.369573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.369573 (E_RNA) where: Base-Base interactions energy: -181.351 where: short stacking energy: -96.160 Base-Backbone interact. energy: -0.059 local terms energy: -108.959606 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -26.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -268.707105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.707105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.707105 (E_RNA) where: Base-Base interactions energy: -167.178 where: short stacking energy: -92.190 Base-Backbone interact. energy: -0.109 local terms energy: -101.419608 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -24.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -253.679176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.679176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.679176 (E_RNA) where: Base-Base interactions energy: -153.199 where: short stacking energy: -78.091 Base-Backbone interact. energy: -0.338 local terms energy: -100.141220 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -21.540 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: 5, replica: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -241.805814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.805814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.840846 (E_RNA) where: Base-Base interactions energy: -154.109 where: short stacking energy: -88.443 Base-Backbone interact. energy: -0.074 local terms energy: -87.658592 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -8.355 tors. eta vs tors. theta energy: -20.912 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: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -173.258152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.258152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.311040 (E_RNA) where: Base-Base interactions energy: -95.146 where: short stacking energy: -64.549 Base-Backbone interact. energy: 2.106 local terms energy: -80.271465 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -10.799 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: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -159.449741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.449741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.449741 (E_RNA) where: Base-Base interactions energy: -82.381 where: short stacking energy: -47.546 Base-Backbone interact. energy: -0.328 local terms energy: -76.741102 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -9.126 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: 8, replica: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -168.246333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.246333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.377869 (E_RNA) where: Base-Base interactions energy: -97.309 where: short stacking energy: -49.710 Base-Backbone interact. energy: -0.439 local terms energy: -70.630298 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -3.704 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: 9, replica: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -141.686709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.686709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.686709 (E_RNA) where: Base-Base interactions energy: -73.167 where: short stacking energy: -36.937 Base-Backbone interact. energy: -0.281 local terms energy: -68.238575 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -7.366 tors. eta vs tors. theta energy: -9.747 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: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -132.846752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.846752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.007235 (E_RNA) where: Base-Base interactions energy: -73.865 where: short stacking energy: -38.716 Base-Backbone interact. energy: 1.627 local terms energy: -60.769349 where: bonds (distance) C4'-P energy: -14.091 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -14.457 flat angles P-C4'-P energy: -7.026 tors. eta vs tors. theta energy: -6.331 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: 1, replica: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -294.164668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.164668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.164668 (E_RNA) where: Base-Base interactions energy: -189.365 where: short stacking energy: -102.405 Base-Backbone interact. energy: -0.448 local terms energy: -104.351749 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -28.796 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: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -281.451431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.451431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.489896 (E_RNA) where: Base-Base interactions energy: -177.922 where: short stacking energy: -97.905 Base-Backbone interact. energy: 0.053 local terms energy: -103.620844 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -31.062 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: 441 Temperature: 1.000000 Total energy: -265.111546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.111546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.111546 (E_RNA) where: Base-Base interactions energy: -167.337 where: short stacking energy: -90.993 Base-Backbone interact. energy: -0.010 local terms energy: -97.764748 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -24.815 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: 4, replica: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -249.686363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.686363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.745730 (E_RNA) where: Base-Base interactions energy: -153.933 where: short stacking energy: -85.801 Base-Backbone interact. energy: -0.044 local terms energy: -95.768266 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -22.979 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: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -256.413879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.413879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.418077 (E_RNA) where: Base-Base interactions energy: -157.978 where: short stacking energy: -87.612 Base-Backbone interact. energy: -0.196 local terms energy: -98.244666 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -27.564 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: 9 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -190.391918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.391918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.391918 (E_RNA) where: Base-Base interactions energy: -104.121 where: short stacking energy: -61.751 Base-Backbone interact. energy: 0.628 local terms energy: -86.899030 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -20.198 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -14.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -168.722614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.722614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.722614 (E_RNA) where: Base-Base interactions energy: -87.088 where: short stacking energy: -59.292 Base-Backbone interact. energy: 2.256 local terms energy: -83.889946 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -12.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -192.874860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.874860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.900554 (E_RNA) where: Base-Base interactions energy: -112.990 where: short stacking energy: -63.644 Base-Backbone interact. energy: -0.217 local terms energy: -79.693144 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -14.499 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: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -144.741690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.741690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.021469 (E_RNA) where: Base-Base interactions energy: -78.343 where: short stacking energy: -48.431 Base-Backbone interact. energy: 2.109 local terms energy: -68.788114 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -7.597 tors. eta vs tors. theta energy: -4.394 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: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -139.657015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.657015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.688535 (E_RNA) where: Base-Base interactions energy: -66.770 where: short stacking energy: -37.417 Base-Backbone interact. energy: -0.250 local terms energy: -72.668752 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -3.464 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: 10 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -307.027062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.027062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.052158 (E_RNA) where: Base-Base interactions energy: -191.574 where: short stacking energy: -108.695 Base-Backbone interact. energy: -0.108 local terms energy: -115.370007 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -30.230 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: 442 Temperature: 0.950000 Total energy: -277.220047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.220047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.222080 (E_RNA) where: Base-Base interactions energy: -167.645 where: short stacking energy: -89.995 Base-Backbone interact. energy: -0.096 local terms energy: -109.481184 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -25.096 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: 442 Temperature: 1.000000 Total energy: -267.881990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.881990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.919293 (E_RNA) where: Base-Base interactions energy: -163.776 where: short stacking energy: -81.636 Base-Backbone interact. energy: -0.001 local terms energy: -104.141688 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -25.224 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: 442 Temperature: 1.050000 Total energy: -252.340619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.340619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.340619 (E_RNA) where: Base-Base interactions energy: -151.902 where: short stacking energy: -79.410 Base-Backbone interact. energy: -0.083 local terms energy: -100.355742 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -10.799 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: 5, replica: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -183.857450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.857450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.990971 (E_RNA) where: Base-Base interactions energy: -89.271 where: short stacking energy: -52.729 Base-Backbone interact. energy: -0.511 local terms energy: -94.208870 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -14.746 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: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -231.450905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.450905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.558278 (E_RNA) where: Base-Base interactions energy: -144.157 where: short stacking energy: -68.745 Base-Backbone interact. energy: -0.344 local terms energy: -87.056757 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -18.008 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: 6 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -206.669137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.669137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.841194 (E_RNA) where: Base-Base interactions energy: -123.929 where: short stacking energy: -55.158 Base-Backbone interact. energy: -0.165 local terms energy: -82.747121 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -13.691 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: 8 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -156.281311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.281311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.281311 (E_RNA) where: Base-Base interactions energy: -86.962 where: short stacking energy: -50.426 Base-Backbone interact. energy: -0.066 local terms energy: -69.253766 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -12.281 flat angles C4'-P-C4' energy: -15.286 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -9.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -147.038214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.038214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.038214 (E_RNA) where: Base-Base interactions energy: -79.505 where: short stacking energy: -39.461 Base-Backbone interact. energy: -0.140 local terms energy: -67.393172 where: bonds (distance) C4'-P energy: -11.917 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -8.432 Dist. restrs. and SS energy: -0.000 (S_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: 442 Temperature: 1.350000 Total energy: -141.330515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.330515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.360127 (E_RNA) where: Base-Base interactions energy: -64.517 where: short stacking energy: -32.395 Base-Backbone interact. energy: -2.406 local terms energy: -74.437583 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -13.925 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -8.105 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: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -295.533716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.533716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.549287 (E_RNA) where: Base-Base interactions energy: -193.771 where: short stacking energy: -96.987 Base-Backbone interact. energy: -0.310 local terms energy: -101.468550 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -26.748 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: 443 Temperature: 0.950000 Total energy: -288.801487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.801487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.801487 (E_RNA) where: Base-Base interactions energy: -183.317 where: short stacking energy: -101.703 Base-Backbone interact. energy: -0.009 local terms energy: -105.475557 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -28.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -259.167304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.167304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.175326 (E_RNA) where: Base-Base interactions energy: -158.826 where: short stacking energy: -85.581 Base-Backbone interact. energy: -0.039 local terms energy: -100.310517 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -24.612 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: 1 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -260.923603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.923603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.089653 (E_RNA) where: Base-Base interactions energy: -158.680 where: short stacking energy: -83.782 Base-Backbone interact. energy: -0.588 local terms energy: -101.821158 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -24.339 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: 5, replica: 9 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -171.280617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.280617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.352925 (E_RNA) where: Base-Base interactions energy: -89.440 where: short stacking energy: -56.010 Base-Backbone interact. energy: 0.020 local terms energy: -81.932758 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -14.484 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -15.298 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: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -253.568183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.568183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.568183 (E_RNA) where: Base-Base interactions energy: -163.874 where: short stacking energy: -85.723 Base-Backbone interact. energy: -0.011 local terms energy: -89.682862 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -26.934 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: 7, replica: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -173.744933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.744933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.765944 (E_RNA) where: Base-Base interactions energy: -94.466 where: short stacking energy: -53.436 Base-Backbone interact. energy: -0.057 local terms energy: -79.243095 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -9.797 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: 443 Temperature: 1.250000 Total energy: -150.573758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.573758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.595716 (E_RNA) where: Base-Base interactions energy: -74.781 where: short stacking energy: -45.497 Base-Backbone interact. energy: -0.275 local terms energy: -75.539946 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -13.476 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -7.875 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: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -129.920610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.920610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.936042 (E_RNA) where: Base-Base interactions energy: -61.093 where: short stacking energy: -34.397 Base-Backbone interact. energy: -0.886 local terms energy: -67.957041 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: 0.735 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: 443 Temperature: 1.350000 Total energy: -120.692378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.692378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.812764 (E_RNA) where: Base-Base interactions energy: -48.654 where: short stacking energy: -33.642 Base-Backbone interact. energy: -0.119 local terms energy: -72.039609 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -2.861 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: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -289.802157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.802157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.819038 (E_RNA) where: Base-Base interactions energy: -185.367 where: short stacking energy: -104.269 Base-Backbone interact. energy: -0.045 local terms energy: -104.407075 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -28.795 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: 10 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -281.606915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.606915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.619648 (E_RNA) where: Base-Base interactions energy: -177.355 where: short stacking energy: -92.196 Base-Backbone interact. energy: -1.151 local terms energy: -103.113506 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -25.352 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: 444 Temperature: 1.000000 Total energy: -268.281498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.281498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.281498 (E_RNA) where: Base-Base interactions energy: -160.707 where: short stacking energy: -90.349 Base-Backbone interact. energy: -0.356 local terms energy: -107.218623 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -27.260 Dist. restrs. and SS energy: 0.000 (S_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: 444 Temperature: 1.050000 Total energy: -260.791715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.791715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.801289 (E_RNA) where: Base-Base interactions energy: -155.977 where: short stacking energy: -74.745 Base-Backbone interact. energy: -0.058 local terms energy: -104.766961 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -22.533 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: 444 Temperature: 1.100000 Total energy: -259.908761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.908761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.914017 (E_RNA) where: Base-Base interactions energy: -157.969 where: short stacking energy: -79.145 Base-Backbone interact. energy: 1.354 local terms energy: -103.298594 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -24.291 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: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -173.947981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.947981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.947981 (E_RNA) where: Base-Base interactions energy: -96.874 where: short stacking energy: -56.296 Base-Backbone interact. energy: 1.896 local terms energy: -78.970116 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -8.233 tors. eta vs tors. theta energy: -9.621 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: 7, replica: 6 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -176.024675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.024675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.024675 (E_RNA) where: Base-Base interactions energy: -101.776 where: short stacking energy: -56.030 Base-Backbone interact. energy: -0.321 local terms energy: -73.927717 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: -10.822 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: 8, replica: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -154.844813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.844813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.863650 (E_RNA) where: Base-Base interactions energy: -72.492 where: short stacking energy: -40.014 Base-Backbone interact. energy: -0.327 local terms energy: -82.044482 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -4.210 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: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -184.707135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.707135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.707135 (E_RNA) where: Base-Base interactions energy: -111.191 where: short stacking energy: -55.093 Base-Backbone interact. energy: -0.251 local terms energy: -73.265604 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -11.525 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: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -137.100366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.100366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.128799 (E_RNA) where: Base-Base interactions energy: -68.893 where: short stacking energy: -39.992 Base-Backbone interact. energy: -0.213 local terms energy: -68.022936 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -4.961 tors. eta vs tors. theta energy: -5.191 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: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -290.478240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.478240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.521319 (E_RNA) where: Base-Base interactions energy: -182.399 where: short stacking energy: -104.007 Base-Backbone interact. energy: -0.085 local terms energy: -108.037520 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -29.884 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: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -286.968990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.968990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.968990 (E_RNA) where: Base-Base interactions energy: -179.216 where: short stacking energy: -94.619 Base-Backbone interact. energy: -0.231 local terms energy: -107.521818 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -27.838 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: 3, replica: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -266.003252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.003252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.023139 (E_RNA) where: Base-Base interactions energy: -164.323 where: short stacking energy: -92.119 Base-Backbone interact. energy: -0.074 local terms energy: -101.626712 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -26.887 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: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -266.024639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.024639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.024639 (E_RNA) where: Base-Base interactions energy: -161.767 where: short stacking energy: -82.470 Base-Backbone interact. energy: -0.045 local terms energy: -104.212713 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -27.044 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: 5, replica: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -248.632965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.632965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.662647 (E_RNA) where: Base-Base interactions energy: -150.341 where: short stacking energy: -78.226 Base-Backbone interact. energy: -0.112 local terms energy: -98.209558 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -19.287 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: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -185.373416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.373416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.379137 (E_RNA) where: Base-Base interactions energy: -107.214 where: short stacking energy: -41.569 Base-Backbone interact. energy: -0.443 local terms energy: -77.721623 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -9.063 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: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -171.590504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.590504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.590504 (E_RNA) where: Base-Base interactions energy: -91.791 where: short stacking energy: -59.589 Base-Backbone interact. energy: -0.139 local terms energy: -79.659740 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -11.636 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -15.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -196.319824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.319824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.333750 (E_RNA) where: Base-Base interactions energy: -120.876 where: short stacking energy: -62.234 Base-Backbone interact. energy: -0.090 local terms energy: -75.367932 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -4.967 tors. eta vs tors. theta energy: -13.281 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: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -156.916589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.916589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.916589 (E_RNA) where: Base-Base interactions energy: -92.425 where: short stacking energy: -49.046 Base-Backbone interact. energy: -0.364 local terms energy: -64.126789 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -7.359 tors. eta vs tors. theta energy: -6.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -132.992478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.992478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.999277 (E_RNA) where: Base-Base interactions energy: -64.166 where: short stacking energy: -40.583 Base-Backbone interact. energy: -1.017 local terms energy: -67.816284 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -7.302 tors. eta vs tors. theta energy: -2.590 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: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -303.827205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.827205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.861950 (E_RNA) where: Base-Base interactions energy: -188.320 where: short stacking energy: -106.187 Base-Backbone interact. energy: -0.004 local terms energy: -115.538019 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -33.810 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: 2, replica: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -278.526309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.526309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.526309 (E_RNA) where: Base-Base interactions energy: -176.326 where: short stacking energy: -94.103 Base-Backbone interact. energy: -0.190 local terms energy: -102.010605 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -23.922 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: 3, replica: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -260.487853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.487853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.658148 (E_RNA) where: Base-Base interactions energy: -157.830 where: short stacking energy: -86.263 Base-Backbone interact. energy: 0.043 local terms energy: -102.871051 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -22.301 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: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -259.339663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.339663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.533417 (E_RNA) where: Base-Base interactions energy: -152.195 where: short stacking energy: -83.894 Base-Backbone interact. energy: -0.065 local terms energy: -107.273214 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -20.154 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: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -232.553297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.553297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.637994 (E_RNA) where: Base-Base interactions energy: -136.650 where: short stacking energy: -78.726 Base-Backbone interact. energy: 2.281 local terms energy: -98.268711 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -22.697 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: 6, replica: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -184.561082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.561082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.755167 (E_RNA) where: Base-Base interactions energy: -101.427 where: short stacking energy: -56.639 Base-Backbone interact. energy: -0.204 local terms energy: -83.123878 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -7.780 tors. eta vs tors. theta energy: -15.487 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: 7, replica: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -166.860416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.860416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.886556 (E_RNA) where: Base-Base interactions energy: -96.218 where: short stacking energy: -57.456 Base-Backbone interact. energy: -1.161 local terms energy: -69.507736 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -8.501 tors. eta vs tors. theta energy: -9.139 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: 446 Temperature: 1.250000 Total energy: -141.665380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.665380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.680282 (E_RNA) where: Base-Base interactions energy: -74.445 where: short stacking energy: -34.102 Base-Backbone interact. energy: -0.110 local terms energy: -67.125388 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -3.268 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: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -142.387036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.387036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.425838 (E_RNA) where: Base-Base interactions energy: -77.880 where: short stacking energy: -46.505 Base-Backbone interact. energy: 1.557 local terms energy: -66.103590 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -16.877 flat angles P-C4'-P energy: -9.065 tors. eta vs tors. theta energy: -3.822 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: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -168.757802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.757802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.758847 (E_RNA) where: Base-Base interactions energy: -99.211 where: short stacking energy: -43.397 Base-Backbone interact. energy: -0.315 local terms energy: -69.232839 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -13.852 flat angles P-C4'-P energy: -8.113 tors. eta vs tors. theta energy: -9.805 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: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -307.064390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.064390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.064390 (E_RNA) where: Base-Base interactions energy: -194.088 where: short stacking energy: -112.916 Base-Backbone interact. energy: -0.119 local terms energy: -112.857351 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -31.530 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -280.411083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.411083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.411083 (E_RNA) where: Base-Base interactions energy: -175.802 where: short stacking energy: -97.304 Base-Backbone interact. energy: -0.026 local terms energy: -104.583389 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -30.398 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: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -292.670724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.670724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.740185 (E_RNA) where: Base-Base interactions energy: -184.715 where: short stacking energy: -102.853 Base-Backbone interact. energy: 0.366 local terms energy: -108.390721 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -28.717 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: 4, replica: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -255.447181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.447181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.563176 (E_RNA) where: Base-Base interactions energy: -157.162 where: short stacking energy: -90.949 Base-Backbone interact. energy: -0.152 local terms energy: -98.249182 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -23.796 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: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -203.866530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.866530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.866530 (E_RNA) where: Base-Base interactions energy: -108.892 where: short stacking energy: -59.972 Base-Backbone interact. energy: -0.038 local terms energy: -94.936606 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -16.154 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: 6, replica: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -214.771293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.771293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.816226 (E_RNA) where: Base-Base interactions energy: -135.268 where: short stacking energy: -67.519 Base-Backbone interact. energy: -0.198 local terms energy: -79.349738 where: bonds (distance) C4'-P energy: -12.535 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -14.600 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: 447 Temperature: 1.200000 Total energy: -168.677371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.677371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.677371 (E_RNA) where: Base-Base interactions energy: -85.858 where: short stacking energy: -54.610 Base-Backbone interact. energy: -0.097 local terms energy: -82.722535 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -9.448 tors. eta vs tors. theta energy: -14.073 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: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -163.102989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.102989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.268647 (E_RNA) where: Base-Base interactions energy: -88.794 where: short stacking energy: -53.621 Base-Backbone interact. energy: 0.404 local terms energy: -74.878688 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -11.583 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: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -140.158152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.158152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.210659 (E_RNA) where: Base-Base interactions energy: -72.173 where: short stacking energy: -44.251 Base-Backbone interact. energy: -0.164 local terms energy: -67.873563 where: bonds (distance) C4'-P energy: -11.243 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -6.248 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: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -130.230753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.230753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.384369 (E_RNA) where: Base-Base interactions energy: -71.588 where: short stacking energy: -47.040 Base-Backbone interact. energy: -0.138 local terms energy: -58.658528 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -6.238 tors. eta vs tors. theta energy: -7.437 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: 1, replica: 10 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -307.412719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.412719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.413704 (E_RNA) where: Base-Base interactions energy: -190.686 where: short stacking energy: -110.054 Base-Backbone interact. energy: -0.037 local terms energy: -116.691346 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -34.071 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: 448 Temperature: 0.950000 Total energy: -286.548804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.548804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.783328 (E_RNA) where: Base-Base interactions energy: -181.920 where: short stacking energy: -95.647 Base-Backbone interact. energy: -0.029 local terms energy: -104.834904 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -30.753 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: 3, replica: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -292.027004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.027004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.134935 (E_RNA) where: Base-Base interactions energy: -184.130 where: short stacking energy: -95.404 Base-Backbone interact. energy: 0.432 local terms energy: -108.437139 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -31.588 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: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -253.926814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.926814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.954054 (E_RNA) where: Base-Base interactions energy: -156.111 where: short stacking energy: -84.476 Base-Backbone interact. energy: -0.043 local terms energy: -97.799275 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -22.317 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: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -247.719518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.719518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.211693 (E_RNA) where: Base-Base interactions energy: -151.793 where: short stacking energy: -82.745 Base-Backbone interact. energy: -0.040 local terms energy: -96.378906 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -22.346 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: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -184.871090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.871090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.910812 (E_RNA) where: Base-Base interactions energy: -109.402 where: short stacking energy: -61.647 Base-Backbone interact. energy: -0.180 local terms energy: -75.329266 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -12.339 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: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -164.143213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.143213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.143213 (E_RNA) where: Base-Base interactions energy: -78.708 where: short stacking energy: -46.247 Base-Backbone interact. energy: 0.587 local terms energy: -86.021708 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -18.098 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: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -155.527500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.527500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.560645 (E_RNA) where: Base-Base interactions energy: -79.526 where: short stacking energy: -43.043 Base-Backbone interact. energy: -0.431 local terms energy: -75.603285 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -9.334 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: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -146.686430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.686430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.686430 (E_RNA) where: Base-Base interactions energy: -75.747 where: short stacking energy: -47.407 Base-Backbone interact. energy: -0.421 local terms energy: -70.518822 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -9.164 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: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -157.338727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.338727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.629298 (E_RNA) where: Base-Base interactions energy: -88.267 where: short stacking energy: -67.594 Base-Backbone interact. energy: -0.007 local terms energy: -69.355533 where: bonds (distance) C4'-P energy: -12.372 bonds (distance) P-C4' energy: -13.481 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -16.245 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -307.890483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.890483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.890483 (E_RNA) where: Base-Base interactions energy: -193.195 where: short stacking energy: -108.214 Base-Backbone interact. energy: -0.001 local terms energy: -114.694458 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -31.943 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -286.062254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.062254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.089103 (E_RNA) where: Base-Base interactions energy: -177.708 where: short stacking energy: -105.038 Base-Backbone interact. energy: -0.023 local terms energy: -108.358296 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -33.242 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: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -268.306265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.306265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.337362 (E_RNA) where: Base-Base interactions energy: -170.600 where: short stacking energy: -95.810 Base-Backbone interact. energy: -0.001 local terms energy: -97.736465 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -26.601 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: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -259.438665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.438665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.493562 (E_RNA) where: Base-Base interactions energy: -165.414 where: short stacking energy: -88.917 Base-Backbone interact. energy: -0.775 local terms energy: -93.304137 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -24.614 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: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -247.883511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.883511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.920712 (E_RNA) where: Base-Base interactions energy: -157.643 where: short stacking energy: -85.095 Base-Backbone interact. energy: -0.063 local terms energy: -90.215104 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -18.525 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: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -183.982033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.982033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.982033 (E_RNA) where: Base-Base interactions energy: -95.272 where: short stacking energy: -56.005 Base-Backbone interact. energy: -0.481 local terms energy: -88.228896 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -13.590 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: 7, replica: 6 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -148.830138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.830138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.831487 (E_RNA) where: Base-Base interactions energy: -83.730 where: short stacking energy: -50.164 Base-Backbone interact. energy: 5.418 local terms energy: -70.519767 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -14.214 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -6.252 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: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -145.039450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.039450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.039450 (E_RNA) where: Base-Base interactions energy: -72.155 where: short stacking energy: -44.578 Base-Backbone interact. energy: -0.239 local terms energy: -72.644870 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -0.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -164.834997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.834997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.072441 (E_RNA) where: Base-Base interactions energy: -90.537 where: short stacking energy: -52.941 Base-Backbone interact. energy: -1.057 local terms energy: -73.479125 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -11.142 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: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -133.355518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.355518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.440607 (E_RNA) where: Base-Base interactions energy: -69.385 where: short stacking energy: -35.282 Base-Backbone interact. energy: -0.119 local terms energy: -63.935771 where: bonds (distance) C4'-P energy: -12.594 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -4.140 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: 1, replica: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -297.730059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.730059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.730059 (E_RNA) where: Base-Base interactions energy: -181.552 where: short stacking energy: -100.060 Base-Backbone interact. energy: -0.177 local terms energy: -116.000581 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -32.417 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. 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: -283.629308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.629308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.629308 (E_RNA) where: Base-Base interactions energy: -184.021 where: short stacking energy: -94.869 Base-Backbone interact. energy: -0.130 local terms energy: -99.478308 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -8.353 tors. eta vs tors. theta energy: -26.077 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: 3, replica: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -276.990472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.990472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.990472 (E_RNA) where: Base-Base interactions energy: -172.944 where: short stacking energy: -98.244 Base-Backbone interact. energy: -0.157 local terms energy: -103.890075 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -29.434 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: 4, replica: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -273.654201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.654201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.694348 (E_RNA) where: Base-Base interactions energy: -170.720 where: short stacking energy: -94.499 Base-Backbone interact. energy: 0.089 local terms energy: -103.063557 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -28.964 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: 5, replica: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -240.891802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.891802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.891802 (E_RNA) where: Base-Base interactions energy: -149.398 where: short stacking energy: -77.426 Base-Backbone interact. energy: -0.370 local terms energy: -91.123775 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -16.814 Dist. restrs. and SS energy: 0.000 (S_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: 450 Temperature: 1.150000 Total energy: -183.396889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.396889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.708861 (E_RNA) where: Base-Base interactions energy: -96.946 where: short stacking energy: -54.945 Base-Backbone interact. energy: -0.325 local terms energy: -86.437918 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -15.129 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: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -152.465209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.465209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.465209 (E_RNA) where: Base-Base interactions energy: -82.447 where: short stacking energy: -53.602 Base-Backbone interact. energy: 0.588 local terms energy: -70.605965 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -7.164 tors. eta vs tors. theta energy: -7.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -149.708163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.708163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.708163 (E_RNA) where: Base-Base interactions energy: -74.786 where: short stacking energy: -45.074 Base-Backbone interact. energy: -1.005 local terms energy: -73.917883 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -7.162 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: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -161.348980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.348980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.384581 (E_RNA) where: Base-Base interactions energy: -81.266 where: short stacking energy: -40.639 Base-Backbone interact. energy: -0.117 local terms energy: -80.002202 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -11.338 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: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -136.484047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.484047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.484047 (E_RNA) where: Base-Base interactions energy: -72.670 where: short stacking energy: -40.253 Base-Backbone interact. energy: -0.188 local terms energy: -63.625952 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -2.300 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: 1, replica: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -306.165887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.165887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.269178 (E_RNA) where: Base-Base interactions energy: -189.599 where: short stacking energy: -104.433 Base-Backbone interact. energy: -0.002 local terms energy: -116.668409 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -31.746 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: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -292.771952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.771952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.881381 (E_RNA) where: Base-Base interactions energy: -185.275 where: short stacking energy: -96.959 Base-Backbone interact. energy: -0.039 local terms energy: -107.567398 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -29.893 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: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -277.479418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.479418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.517622 (E_RNA) where: Base-Base interactions energy: -169.400 where: short stacking energy: -100.223 Base-Backbone interact. energy: 0.492 local terms energy: -108.610108 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -28.029 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: 1 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -266.380768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.380768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.448497 (E_RNA) where: Base-Base interactions energy: -166.093 where: short stacking energy: -85.614 Base-Backbone interact. energy: -0.229 local terms energy: -100.126364 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -26.582 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: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -247.071641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.071641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.071641 (E_RNA) where: Base-Base interactions energy: -150.862 where: short stacking energy: -78.751 Base-Backbone interact. energy: 0.428 local terms energy: -96.637406 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -18.866 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: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -175.206774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.206774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.206774 (E_RNA) where: Base-Base interactions energy: -88.483 where: short stacking energy: -46.038 Base-Backbone interact. energy: -0.255 local terms energy: -86.469672 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -9.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -172.344854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.344854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.390733 (E_RNA) where: Base-Base interactions energy: -88.364 where: short stacking energy: -50.218 Base-Backbone interact. energy: -0.130 local terms energy: -83.896548 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -12.306 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -11.433 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: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -139.524888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.524888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.570903 (E_RNA) where: Base-Base interactions energy: -64.097 where: short stacking energy: -37.011 Base-Backbone interact. energy: 0.347 local terms energy: -75.820510 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -8.604 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: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -139.288973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.288973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.322241 (E_RNA) where: Base-Base interactions energy: -75.538 where: short stacking energy: -33.071 Base-Backbone interact. energy: -0.052 local terms energy: -63.732073 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -14.217 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -0.021 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: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -133.114984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.114984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.114984 (E_RNA) where: Base-Base interactions energy: -69.453 where: short stacking energy: -45.074 Base-Backbone interact. energy: -0.270 local terms energy: -63.391438 where: bonds (distance) C4'-P energy: -13.260 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -15.588 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -2.371 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -293.865703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.865703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.868746 (E_RNA) where: Base-Base interactions energy: -178.552 where: short stacking energy: -99.413 Base-Backbone interact. energy: -0.043 local terms energy: -115.273457 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -33.677 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: 452 Temperature: 0.950000 Total energy: -286.994115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.994115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.996936 (E_RNA) where: Base-Base interactions energy: -180.800 where: short stacking energy: -103.525 Base-Backbone interact. energy: -0.006 local terms energy: -106.191310 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -30.525 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: 1 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -261.591815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.591815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.607286 (E_RNA) where: Base-Base interactions energy: -161.588 where: short stacking energy: -88.461 Base-Backbone interact. energy: 0.085 local terms energy: -100.104272 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -27.827 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: 452 Temperature: 1.050000 Total energy: -265.451916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.451916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.480763 (E_RNA) where: Base-Base interactions energy: -161.317 where: short stacking energy: -91.064 Base-Backbone interact. energy: -0.121 local terms energy: -104.042457 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -25.687 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: 2 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -252.756980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.756980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.771785 (E_RNA) where: Base-Base interactions energy: -159.770 where: short stacking energy: -84.690 Base-Backbone interact. energy: 0.082 local terms energy: -93.084096 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -22.089 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: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -175.009417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.009417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.021603 (E_RNA) where: Base-Base interactions energy: -95.930 where: short stacking energy: -50.141 Base-Backbone interact. energy: -0.175 local terms energy: -78.915945 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -18.007 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -9.322 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: 452 Temperature: 1.200000 Total energy: -167.291052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.291052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.291052 (E_RNA) where: Base-Base interactions energy: -88.047 where: short stacking energy: -51.052 Base-Backbone interact. energy: -0.079 local terms energy: -79.165651 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -10.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -143.956640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.956640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.294891 (E_RNA) where: Base-Base interactions energy: -78.416 where: short stacking energy: -47.474 Base-Backbone interact. energy: -0.281 local terms energy: -65.597669 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -14.640 flat angles C4'-P-C4' energy: -11.432 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -9.190 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. 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: -127.793728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.793728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.091203 (E_RNA) where: Base-Base interactions energy: -64.053 where: short stacking energy: -30.875 Base-Backbone interact. energy: -0.396 local terms energy: -63.641640 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -11.925 flat angles C4'-P-C4' energy: -12.811 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -3.607 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: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -134.812304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.812304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.343367 (E_RNA) where: Base-Base interactions energy: -69.164 where: short stacking energy: -47.299 Base-Backbone interact. energy: -0.221 local terms energy: -65.958386 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -15.388 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -3.642 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: 1, replica: 10 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -283.574604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.574604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.574604 (E_RNA) where: Base-Base interactions energy: -176.491 where: short stacking energy: -94.893 Base-Backbone interact. energy: -0.024 local terms energy: -107.059555 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -28.152 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: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -294.618138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.618138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.618138 (E_RNA) where: Base-Base interactions energy: -182.676 where: short stacking energy: -104.427 Base-Backbone interact. energy: -0.009 local terms energy: -111.933917 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -33.796 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: 3, replica: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -275.048350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.048350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.048350 (E_RNA) where: Base-Base interactions energy: -170.378 where: short stacking energy: -94.123 Base-Backbone interact. energy: -0.096 local terms energy: -104.574351 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -26.431 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: 4, replica: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -252.984969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.984969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.984969 (E_RNA) where: Base-Base interactions energy: -156.199 where: short stacking energy: -83.064 Base-Backbone interact. energy: -0.454 local terms energy: -96.331596 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -22.865 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: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -253.885838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.885838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.951816 (E_RNA) where: Base-Base interactions energy: -157.170 where: short stacking energy: -88.414 Base-Backbone interact. energy: -0.147 local terms energy: -96.635273 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -25.676 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: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -179.335284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.335284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.384766 (E_RNA) where: Base-Base interactions energy: -91.046 where: short stacking energy: -56.471 Base-Backbone interact. energy: -0.310 local terms energy: -88.028927 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -9.845 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: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -181.554582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.554582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.554582 (E_RNA) where: Base-Base interactions energy: -101.661 where: short stacking energy: -64.380 Base-Backbone interact. energy: -0.043 local terms energy: -79.851299 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -15.524 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: 8, replica: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -151.373994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.373994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.373994 (E_RNA) where: Base-Base interactions energy: -85.123 where: short stacking energy: -45.532 Base-Backbone interact. energy: -0.508 local terms energy: -65.742967 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -4.766 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: 9, replica: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -154.333392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.333392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.467640 (E_RNA) where: Base-Base interactions energy: -86.432 where: short stacking energy: -45.974 Base-Backbone interact. energy: 0.556 local terms energy: -68.590888 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -14.490 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -6.034 tors. eta vs tors. theta energy: -8.672 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: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -130.905388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.905388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.905388 (E_RNA) where: Base-Base interactions energy: -69.623 where: short stacking energy: -40.624 Base-Backbone interact. energy: -0.268 local terms energy: -61.013561 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -13.801 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -1.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -297.815702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.815702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.815702 (E_RNA) where: Base-Base interactions energy: -185.430 where: short stacking energy: -102.076 Base-Backbone interact. energy: -0.003 local terms energy: -112.382897 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -30.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -283.370467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.370467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.453457 (E_RNA) where: Base-Base interactions energy: -173.683 where: short stacking energy: -94.721 Base-Backbone interact. energy: -0.137 local terms energy: -109.633436 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -28.349 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: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -278.897052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.897052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.909228 (E_RNA) where: Base-Base interactions energy: -177.016 where: short stacking energy: -97.295 Base-Backbone interact. energy: 0.500 local terms energy: -102.392571 where: bonds (distance) C4'-P energy: -14.170 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -28.592 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: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -250.374735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.374735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.374735 (E_RNA) where: Base-Base interactions energy: -151.452 where: short stacking energy: -83.569 Base-Backbone interact. energy: -0.161 local terms energy: -98.762276 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -21.727 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: 5, replica: 5 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -253.915092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.915092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.916102 (E_RNA) where: Base-Base interactions energy: -155.822 where: short stacking energy: -77.813 Base-Backbone interact. energy: -0.022 local terms energy: -98.071701 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -24.464 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: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -171.588849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.588849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.591653 (E_RNA) where: Base-Base interactions energy: -96.122 where: short stacking energy: -52.634 Base-Backbone interact. energy: -0.199 local terms energy: -75.271104 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -8.994 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: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -163.495709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.495709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.495709 (E_RNA) where: Base-Base interactions energy: -77.096 where: short stacking energy: -44.949 Base-Backbone interact. energy: -0.185 local terms energy: -86.214209 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -10.842 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: 8, replica: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -145.410373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.410373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.410373 (E_RNA) where: Base-Base interactions energy: -86.506 where: short stacking energy: -54.545 Base-Backbone interact. energy: -0.875 local terms energy: -58.030055 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -11.996 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -6.900 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: 9, replica: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -148.388494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.388494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.388494 (E_RNA) where: Base-Base interactions energy: -75.400 where: short stacking energy: -37.564 Base-Backbone interact. energy: -0.358 local terms energy: -72.631137 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -2.468 Dist. restrs. and SS energy: 0.000 (S_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: 454 Temperature: 1.350000 Total energy: -133.713550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.713550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.717994 (E_RNA) where: Base-Base interactions energy: -63.049 where: short stacking energy: -43.534 Base-Backbone interact. energy: -0.176 local terms energy: -70.493370 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -7.174 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: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -295.921932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.921932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.971174 (E_RNA) where: Base-Base interactions energy: -187.821 where: short stacking energy: -106.326 Base-Backbone interact. energy: -0.138 local terms energy: -108.011610 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -29.005 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: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -274.826429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.826429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.826429 (E_RNA) where: Base-Base interactions energy: -168.955 where: short stacking energy: -91.892 Base-Backbone interact. energy: 0.366 local terms energy: -106.236632 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -25.712 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: 3, replica: 1 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -272.475632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.475632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.494873 (E_RNA) where: Base-Base interactions energy: -166.965 where: short stacking energy: -86.144 Base-Backbone interact. energy: -0.117 local terms energy: -105.412980 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -25.424 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: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -266.088397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.088397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.088397 (E_RNA) where: Base-Base interactions energy: -163.664 where: short stacking energy: -85.867 Base-Backbone interact. energy: -0.145 local terms energy: -102.279174 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -27.977 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: 5, replica: 5 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -250.429939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.429939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.446462 (E_RNA) where: Base-Base interactions energy: -154.340 where: short stacking energy: -87.000 Base-Backbone interact. energy: -0.004 local terms energy: -96.102763 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -20.228 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: 455 Temperature: 1.150000 Total energy: -169.548697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.548697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.726549 (E_RNA) where: Base-Base interactions energy: -92.537 where: short stacking energy: -55.296 Base-Backbone interact. energy: -0.146 local terms energy: -77.043153 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -7.730 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: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -167.280081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.280081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.378003 (E_RNA) where: Base-Base interactions energy: -86.945 where: short stacking energy: -51.215 Base-Backbone interact. energy: -0.604 local terms energy: -79.829248 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -9.697 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: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -146.070521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.070521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.264988 (E_RNA) where: Base-Base interactions energy: -77.865 where: short stacking energy: -44.556 Base-Backbone interact. energy: -0.518 local terms energy: -67.882320 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -14.347 flat angles C4'-P-C4' energy: -13.836 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -8.569 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: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -132.808405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.808405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.177529 (E_RNA) where: Base-Base interactions energy: -64.271 where: short stacking energy: -41.378 Base-Backbone interact. energy: 0.153 local terms energy: -69.059542 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -10.386 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -9.692 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: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -153.757998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.757998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.816878 (E_RNA) where: Base-Base interactions energy: -82.132 where: short stacking energy: -50.248 Base-Backbone interact. energy: -0.215 local terms energy: -71.470097 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -2.854 tors. eta vs tors. theta energy: -11.135 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: 10 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -289.206900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.206900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.253398 (E_RNA) where: Base-Base interactions energy: -184.047 where: short stacking energy: -102.109 Base-Backbone interact. energy: -0.269 local terms energy: -104.936766 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -26.241 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: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -287.840496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.840496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.840496 (E_RNA) where: Base-Base interactions energy: -176.615 where: short stacking energy: -93.745 Base-Backbone interact. energy: -0.070 local terms energy: -111.155986 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -28.660 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: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -285.735446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.735446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.482248 (E_RNA) where: Base-Base interactions energy: -178.929 where: short stacking energy: -100.019 Base-Backbone interact. energy: -0.147 local terms energy: -107.406411 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -28.593 Dist. restrs. and SS energy: 0.747 (S_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: 456 Temperature: 1.050000 Total energy: -277.580859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.580859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.594064 (E_RNA) where: Base-Base interactions energy: -163.417 where: short stacking energy: -88.030 Base-Backbone interact. energy: -0.008 local terms energy: -114.169483 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -27.789 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: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -245.486305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.486305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.566330 (E_RNA) where: Base-Base interactions energy: -162.753 where: short stacking energy: -90.302 Base-Backbone interact. energy: -0.010 local terms energy: -82.803256 where: bonds (distance) C4'-P energy: -10.097 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -17.843 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -25.811 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: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -182.293352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.293352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.369758 (E_RNA) where: Base-Base interactions energy: -99.225 where: short stacking energy: -62.556 Base-Backbone interact. energy: -0.225 local terms energy: -82.919670 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -13.053 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: 456 Temperature: 1.200000 Total energy: -153.483446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.483446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.564282 (E_RNA) where: Base-Base interactions energy: -82.805 where: short stacking energy: -56.051 Base-Backbone interact. energy: -0.244 local terms energy: -70.515586 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -8.754 tors. eta vs tors. theta energy: -6.130 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: 456 Temperature: 1.250000 Total energy: -142.225039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.225039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.230362 (E_RNA) where: Base-Base interactions energy: -72.725 where: short stacking energy: -40.156 Base-Backbone interact. energy: -0.174 local terms energy: -69.331638 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -3.479 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: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -141.847973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.847973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.999696 (E_RNA) where: Base-Base interactions energy: -68.590 where: short stacking energy: -36.610 Base-Backbone interact. energy: -0.058 local terms energy: -73.351460 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -15.030 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -6.204 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: 456 Temperature: 1.350000 Total energy: -155.384454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.384454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.040958 (E_RNA) where: Base-Base interactions energy: -83.859 where: short stacking energy: -49.455 Base-Backbone interact. energy: 0.570 local terms energy: -72.751577 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -9.842 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: 1, replica: 10 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -307.128130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.128130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.147215 (E_RNA) where: Base-Base interactions energy: -187.396 where: short stacking energy: -101.542 Base-Backbone interact. energy: -0.008 local terms energy: -119.743245 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -34.474 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: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -280.157488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.157488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.205581 (E_RNA) where: Base-Base interactions energy: -177.690 where: short stacking energy: -101.592 Base-Backbone interact. energy: -0.103 local terms energy: -102.412130 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -26.425 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: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -283.702147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.702147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.718449 (E_RNA) where: Base-Base interactions energy: -177.315 where: short stacking energy: -100.031 Base-Backbone interact. energy: -0.073 local terms energy: -106.330704 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -27.746 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: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -267.657652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.657652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.687506 (E_RNA) where: Base-Base interactions energy: -169.982 where: short stacking energy: -94.297 Base-Backbone interact. energy: -0.037 local terms energy: -97.668518 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -12.502 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -27.870 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: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -253.872900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.872900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.006914 (E_RNA) where: Base-Base interactions energy: -148.656 where: short stacking energy: -83.741 Base-Backbone interact. energy: 1.355 local terms energy: -106.706390 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -24.434 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: 457 Temperature: 1.150000 Total energy: -155.428251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.428251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.442738 (E_RNA) where: Base-Base interactions energy: -76.744 where: short stacking energy: -46.758 Base-Backbone interact. energy: -0.188 local terms energy: -78.510704 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -4.031 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: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -165.952510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.952510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.078292 (E_RNA) where: Base-Base interactions energy: -95.304 where: short stacking energy: -49.731 Base-Backbone interact. energy: -0.297 local terms energy: -70.477529 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -12.147 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -9.780 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: 8, replica: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -140.623466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.623466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.947387 (E_RNA) where: Base-Base interactions energy: -68.817 where: short stacking energy: -43.986 Base-Backbone interact. energy: -0.522 local terms energy: -71.607898 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -0.986 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: 457 Temperature: 1.300000 Total energy: -139.141184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.141184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.141184 (E_RNA) where: Base-Base interactions energy: -70.264 where: short stacking energy: -40.268 Base-Backbone interact. energy: -0.194 local terms energy: -68.682889 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -8.632 tors. eta vs tors. theta energy: -9.316 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: 10, replica: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -141.361622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.361622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.361622 (E_RNA) where: Base-Base interactions energy: -77.808 where: short stacking energy: -44.969 Base-Backbone interact. energy: 1.017 local terms energy: -64.570501 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -2.615 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: 1, replica: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -308.852228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.852228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.852228 (E_RNA) where: Base-Base interactions energy: -193.247 where: short stacking energy: -98.815 Base-Backbone interact. energy: -0.088 local terms energy: -115.516858 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -15.770 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: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -278.163182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.163182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.247851 (E_RNA) where: Base-Base interactions energy: -166.491 where: short stacking energy: -92.404 Base-Backbone interact. energy: 0.105 local terms energy: -111.861796 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -26.508 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: 458 Temperature: 1.000000 Total energy: -268.225018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.225018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.225018 (E_RNA) where: Base-Base interactions energy: -171.678 where: short stacking energy: -96.017 Base-Backbone interact. energy: 0.678 local terms energy: -97.225094 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -23.800 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: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -279.431716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.431716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.431716 (E_RNA) where: Base-Base interactions energy: -175.795 where: short stacking energy: -94.551 Base-Backbone interact. energy: -0.167 local terms energy: -103.469710 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -30.315 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: 5, replica: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -248.828187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.828187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.877731 (E_RNA) where: Base-Base interactions energy: -152.336 where: short stacking energy: -86.322 Base-Backbone interact. energy: -0.020 local terms energy: -96.521729 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -24.614 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: 458 Temperature: 1.150000 Total energy: -172.456940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.456940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.472348 (E_RNA) where: Base-Base interactions energy: -87.969 where: short stacking energy: -57.565 Base-Backbone interact. energy: -0.046 local terms energy: -84.457612 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -15.293 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: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -159.923057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.923057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.002622 (E_RNA) where: Base-Base interactions energy: -79.884 where: short stacking energy: -47.384 Base-Backbone interact. energy: -0.723 local terms energy: -79.395855 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -1.707 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: 4 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -155.868408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.868408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.979458 (E_RNA) where: Base-Base interactions energy: -87.175 where: short stacking energy: -47.119 Base-Backbone interact. energy: 0.426 local terms energy: -69.230373 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -12.189 flat angles C4'-P-C4' energy: -12.693 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -7.766 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: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -139.240025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.240025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.240025 (E_RNA) where: Base-Base interactions energy: -69.451 where: short stacking energy: -40.224 Base-Backbone interact. energy: -0.340 local terms energy: -69.448498 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -10.533 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -4.130 Dist. restrs. and SS energy: 0.000 (S_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: 458 Temperature: 1.350000 Total energy: -139.477515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.477515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.565451 (E_RNA) where: Base-Base interactions energy: -75.595 where: short stacking energy: -43.905 Base-Backbone interact. energy: -0.455 local terms energy: -63.515884 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -9.650 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -4.757 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: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -296.284271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.284271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.284271 (E_RNA) where: Base-Base interactions energy: -193.507 where: short stacking energy: -104.117 Base-Backbone interact. energy: -0.008 local terms energy: -102.769085 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -30.402 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -273.937780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.937780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.937780 (E_RNA) where: Base-Base interactions energy: -168.562 where: short stacking energy: -90.322 Base-Backbone interact. energy: -0.140 local terms energy: -105.235827 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -28.715 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: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -276.644539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.644539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.644539 (E_RNA) where: Base-Base interactions energy: -170.326 where: short stacking energy: -95.607 Base-Backbone interact. energy: -0.002 local terms energy: -106.316426 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -28.793 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: 4, replica: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -271.988182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.988182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.057645 (E_RNA) where: Base-Base interactions energy: -168.411 where: short stacking energy: -91.883 Base-Backbone interact. energy: -0.037 local terms energy: -103.609444 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -26.152 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: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -247.954087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.954087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.954087 (E_RNA) where: Base-Base interactions energy: -148.358 where: short stacking energy: -86.091 Base-Backbone interact. energy: 0.222 local terms energy: -99.818541 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -26.230 Dist. restrs. and SS energy: 0.000 (S_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: 459 Temperature: 1.150000 Total energy: -177.301015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.301015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.327979 (E_RNA) where: Base-Base interactions energy: -95.152 where: short stacking energy: -58.767 Base-Backbone interact. energy: -0.288 local terms energy: -81.887280 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -10.406 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: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -159.319242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.319242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.319242 (E_RNA) where: Base-Base interactions energy: -85.493 where: short stacking energy: -57.123 Base-Backbone interact. energy: 0.379 local terms energy: -74.205063 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -8.632 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: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -160.807566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.807566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.807566 (E_RNA) where: Base-Base interactions energy: -93.273 where: short stacking energy: -56.258 Base-Backbone interact. energy: -0.107 local terms energy: -67.427878 where: bonds (distance) C4'-P energy: -10.703 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -8.423 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: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -157.252328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.252328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.252328 (E_RNA) where: Base-Base interactions energy: -92.214 where: short stacking energy: -55.008 Base-Backbone interact. energy: -0.185 local terms energy: -64.853799 where: bonds (distance) C4'-P energy: -13.422 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -7.305 tors. eta vs tors. theta energy: -7.117 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: 10, replica: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -159.254240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.254240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.254240 (E_RNA) where: Base-Base interactions energy: -81.593 where: short stacking energy: -42.216 Base-Backbone interact. energy: -0.382 local terms energy: -77.278787 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -15.891 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -9.704 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: 1, replica: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -284.907032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.907032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.907032 (E_RNA) where: Base-Base interactions energy: -185.320 where: short stacking energy: -98.060 Base-Backbone interact. energy: -0.146 local terms energy: -99.441039 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -21.915 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: 2, replica: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -281.272637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.272637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.388640 (E_RNA) where: Base-Base interactions energy: -168.317 where: short stacking energy: -90.155 Base-Backbone interact. energy: -0.087 local terms energy: -112.984577 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -30.778 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: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -272.986229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.986229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.986229 (E_RNA) where: Base-Base interactions energy: -164.028 where: short stacking energy: -91.419 Base-Backbone interact. energy: -0.253 local terms energy: -108.704616 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -26.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -262.190211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.190211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.190211 (E_RNA) where: Base-Base interactions energy: -164.640 where: short stacking energy: -89.898 Base-Backbone interact. energy: 0.134 local terms energy: -97.684427 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -14.620 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: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -261.358963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.358963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.358963 (E_RNA) where: Base-Base interactions energy: -164.744 where: short stacking energy: -87.021 Base-Backbone interact. energy: -0.030 local terms energy: -96.584638 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -22.315 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: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -175.159536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.159536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.456285 (E_RNA) where: Base-Base interactions energy: -89.115 where: short stacking energy: -48.561 Base-Backbone interact. energy: -0.123 local terms energy: -86.218067 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -11.942 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: 7, replica: 6 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -170.625152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.625152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.757058 (E_RNA) where: Base-Base interactions energy: -90.745 where: short stacking energy: -50.631 Base-Backbone interact. energy: -0.103 local terms energy: -79.909164 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -7.864 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: 8, replica: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -164.821806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.821806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.828221 (E_RNA) where: Base-Base interactions energy: -84.881 where: short stacking energy: -47.051 Base-Backbone interact. energy: -0.018 local terms energy: -79.928932 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -14.533 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -13.502 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: 460 Temperature: 1.300000 Total energy: -157.926959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.926959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.926959 (E_RNA) where: Base-Base interactions energy: -87.958 where: short stacking energy: -48.900 Base-Backbone interact. energy: -0.243 local terms energy: -69.726467 where: bonds (distance) C4'-P energy: -12.778 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -6.207 Dist. restrs. and SS energy: 0.000 (S_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: 460 Temperature: 1.350000 Total energy: -141.350850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.350850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.350850 (E_RNA) where: Base-Base interactions energy: -80.210 where: short stacking energy: -48.822 Base-Backbone interact. energy: 3.252 local terms energy: -64.392992 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -13.523 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -4.441 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: 1, replica: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -292.865451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.865451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.877459 (E_RNA) where: Base-Base interactions energy: -186.809 where: short stacking energy: -100.067 Base-Backbone interact. energy: -0.005 local terms energy: -106.063908 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -27.997 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: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -278.193652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.193652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.235386 (E_RNA) where: Base-Base interactions energy: -173.471 where: short stacking energy: -98.929 Base-Backbone interact. energy: -0.113 local terms energy: -104.651160 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -29.055 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: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -280.754120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.754120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.788006 (E_RNA) where: Base-Base interactions energy: -167.363 where: short stacking energy: -90.707 Base-Backbone interact. energy: -0.140 local terms energy: -113.285250 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -29.117 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: 461 Temperature: 1.050000 Total energy: -268.669566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.669566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.706332 (E_RNA) where: Base-Base interactions energy: -170.337 where: short stacking energy: -91.238 Base-Backbone interact. energy: -0.052 local terms energy: -98.317056 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -28.401 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: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -252.757989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.757989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.757989 (E_RNA) where: Base-Base interactions energy: -144.366 where: short stacking energy: -78.889 Base-Backbone interact. energy: -0.086 local terms energy: -108.306051 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -24.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -198.774491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.774491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.450048 (E_RNA) where: Base-Base interactions energy: -106.156 where: short stacking energy: -67.288 Base-Backbone interact. energy: -0.138 local terms energy: -93.156047 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -20.631 Dist. restrs. and SS energy: 0.676 (S_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: 461 Temperature: 1.200000 Total energy: -139.956541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.956541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.956541 (E_RNA) where: Base-Base interactions energy: -67.221 where: short stacking energy: -40.154 Base-Backbone interact. energy: 0.467 local terms energy: -73.203401 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -4.335 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: 8, replica: 8 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -154.186873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.186873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.373314 (E_RNA) where: Base-Base interactions energy: -78.559 where: short stacking energy: -49.846 Base-Backbone interact. energy: -1.164 local terms energy: -74.650074 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -6.910 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: 4 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -130.112980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.112980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.112980 (E_RNA) where: Base-Base interactions energy: -68.567 where: short stacking energy: -42.570 Base-Backbone interact. energy: -0.125 local terms energy: -61.421138 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -7.328 tors. eta vs tors. theta energy: 1.290 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: 10, replica: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -141.407358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.407358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.745917 (E_RNA) where: Base-Base interactions energy: -77.899 where: short stacking energy: -43.326 Base-Backbone interact. energy: -0.470 local terms energy: -63.377295 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -12.516 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -3.654 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -300.539837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.539837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.594122 (E_RNA) where: Base-Base interactions energy: -185.512 where: short stacking energy: -109.398 Base-Backbone interact. energy: 0.038 local terms energy: -115.119624 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -31.868 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: 10 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -279.858165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.858165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.914467 (E_RNA) where: Base-Base interactions energy: -169.336 where: short stacking energy: -93.136 Base-Backbone interact. energy: -0.244 local terms energy: -110.334231 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -28.105 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: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -254.569243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.569243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.785909 (E_RNA) where: Base-Base interactions energy: -150.971 where: short stacking energy: -78.737 Base-Backbone interact. energy: -0.178 local terms energy: -103.636640 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -21.498 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: 4, replica: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -275.628402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.628402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.771436 (E_RNA) where: Base-Base interactions energy: -167.632 where: short stacking energy: -91.387 Base-Backbone interact. energy: -0.142 local terms energy: -107.997685 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -26.471 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: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -176.577938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.577938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.577938 (E_RNA) where: Base-Base interactions energy: -82.267 where: short stacking energy: -55.659 Base-Backbone interact. energy: -0.013 local terms energy: -94.297710 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -10.115 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: 6, replica: 5 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -257.159210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.159210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.167880 (E_RNA) where: Base-Base interactions energy: -160.371 where: short stacking energy: -85.866 Base-Backbone interact. energy: -0.114 local terms energy: -96.683171 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -24.053 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: 8 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -178.361081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.361081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.521721 (E_RNA) where: Base-Base interactions energy: -89.404 where: short stacking energy: -56.150 Base-Backbone interact. energy: -0.003 local terms energy: -89.114126 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -16.185 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: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -151.376466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.376466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.420535 (E_RNA) where: Base-Base interactions energy: -75.164 where: short stacking energy: -52.283 Base-Backbone interact. energy: -0.371 local terms energy: -75.884887 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -12.760 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -12.771 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: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -141.589699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.589699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.617606 (E_RNA) where: Base-Base interactions energy: -70.703 where: short stacking energy: -41.393 Base-Backbone interact. energy: -0.760 local terms energy: -70.154275 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -8.810 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: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -144.434203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.434203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.434203 (E_RNA) where: Base-Base interactions energy: -71.910 where: short stacking energy: -42.903 Base-Backbone interact. energy: -0.986 local terms energy: -71.538323 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -4.893 tors. eta vs tors. theta energy: -6.562 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -293.113482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.113482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.150790 (E_RNA) where: Base-Base interactions energy: -186.720 where: short stacking energy: -104.071 Base-Backbone interact. energy: -0.002 local terms energy: -106.428917 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -30.180 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: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -294.937151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.937151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.952427 (E_RNA) where: Base-Base interactions energy: -192.141 where: short stacking energy: -105.636 Base-Backbone interact. energy: -0.045 local terms energy: -102.766271 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -27.382 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: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -282.762483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.762483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.762483 (E_RNA) where: Base-Base interactions energy: -173.951 where: short stacking energy: -100.859 Base-Backbone interact. energy: -0.095 local terms energy: -108.716342 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -30.909 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: 4, replica: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -271.072147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.072147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.154303 (E_RNA) where: Base-Base interactions energy: -173.700 where: short stacking energy: -91.392 Base-Backbone interact. energy: -0.066 local terms energy: -97.388082 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -23.022 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: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -179.186192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.186192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.240666 (E_RNA) where: Base-Base interactions energy: -91.556 where: short stacking energy: -60.903 Base-Backbone interact. energy: -0.176 local terms energy: -87.508377 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -12.183 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: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -242.243389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.243389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.258665 (E_RNA) where: Base-Base interactions energy: -151.703 where: short stacking energy: -81.930 Base-Backbone interact. energy: -0.155 local terms energy: -90.400082 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -22.775 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: 463 Temperature: 1.200000 Total energy: -151.568056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.568056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.760630 (E_RNA) where: Base-Base interactions energy: -72.859 where: short stacking energy: -42.953 Base-Backbone interact. energy: 0.051 local terms energy: -78.952691 where: bonds (distance) C4'-P energy: -12.982 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -8.709 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: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -161.731206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.731206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.812216 (E_RNA) where: Base-Base interactions energy: -87.639 where: short stacking energy: -55.531 Base-Backbone interact. energy: -0.186 local terms energy: -73.987840 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -10.823 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: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -133.535845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.535845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.535845 (E_RNA) where: Base-Base interactions energy: -70.446 where: short stacking energy: -44.658 Base-Backbone interact. energy: -0.309 local terms energy: -62.780963 where: bonds (distance) C4'-P energy: -12.435 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -0.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -138.829264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.829264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.829264 (E_RNA) where: Base-Base interactions energy: -75.160 where: short stacking energy: -46.280 Base-Backbone interact. energy: -0.360 local terms energy: -63.309534 where: bonds (distance) C4'-P energy: -13.106 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -15.375 flat angles P-C4'-P energy: -8.096 tors. eta vs tors. theta energy: -8.620 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: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -299.749599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.749599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.804312 (E_RNA) where: Base-Base interactions energy: -193.946 where: short stacking energy: -105.269 Base-Backbone interact. energy: -0.018 local terms energy: -105.841092 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -28.184 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: 2, replica: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -273.747550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.747550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.972971 (E_RNA) where: Base-Base interactions energy: -172.041 where: short stacking energy: -98.124 Base-Backbone interact. energy: -0.039 local terms energy: -101.893072 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -29.467 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: 3, replica: 10 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -292.241808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.241808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.246007 (E_RNA) where: Base-Base interactions energy: -187.400 where: short stacking energy: -109.092 Base-Backbone interact. energy: -0.087 local terms energy: -104.758595 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -31.276 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: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -259.568129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.568129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.583677 (E_RNA) where: Base-Base interactions energy: -157.836 where: short stacking energy: -79.519 Base-Backbone interact. energy: -0.709 local terms energy: -101.038855 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: -23.427 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: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -268.935532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.935532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.935532 (E_RNA) where: Base-Base interactions energy: -161.357 where: short stacking energy: -89.562 Base-Backbone interact. energy: -0.592 local terms energy: -106.987187 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -29.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -182.327720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.327720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.327720 (E_RNA) where: Base-Base interactions energy: -99.430 where: short stacking energy: -59.921 Base-Backbone interact. energy: -0.219 local terms energy: -82.679101 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -10.758 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: 7, replica: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -170.261365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.261365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.646343 (E_RNA) where: Base-Base interactions energy: -94.439 where: short stacking energy: -59.951 Base-Backbone interact. energy: 1.388 local terms energy: -77.595383 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -11.569 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: 8, replica: 8 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -152.531375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.531375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.550224 (E_RNA) where: Base-Base interactions energy: -85.782 where: short stacking energy: -49.773 Base-Backbone interact. energy: -0.460 local terms energy: -66.308068 where: bonds (distance) C4'-P energy: -10.757 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -11.085 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -8.131 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: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -150.401223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.401223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.947809 (E_RNA) where: Base-Base interactions energy: -81.143 where: short stacking energy: -40.765 Base-Backbone interact. energy: 0.113 local terms energy: -69.917525 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -8.945 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: 10, replica: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -136.013639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.013639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.018535 (E_RNA) where: Base-Base interactions energy: -67.173 where: short stacking energy: -34.959 Base-Backbone interact. energy: 0.519 local terms energy: -69.364460 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -6.044 tors. eta vs tors. theta energy: -10.273 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: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -294.592829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.592829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.634129 (E_RNA) where: Base-Base interactions energy: -188.911 where: short stacking energy: -102.801 Base-Backbone interact. energy: -0.280 local terms energy: -105.442808 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -28.716 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: 10 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -292.444069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.444069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.491832 (E_RNA) where: Base-Base interactions energy: -181.852 where: short stacking energy: -108.320 Base-Backbone interact. energy: -0.135 local terms energy: -110.504886 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -31.964 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: 3, replica: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -269.866311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.866311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.866311 (E_RNA) where: Base-Base interactions energy: -168.222 where: short stacking energy: -94.946 Base-Backbone interact. energy: -0.117 local terms energy: -101.527601 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -27.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -270.660271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.660271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.678267 (E_RNA) where: Base-Base interactions energy: -181.674 where: short stacking energy: -96.292 Base-Backbone interact. energy: -1.401 local terms energy: -87.602385 where: bonds (distance) C4'-P energy: -11.246 bonds (distance) P-C4' energy: -16.049 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -26.595 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: 465 Temperature: 1.100000 Total energy: -252.553766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.553766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.632693 (E_RNA) where: Base-Base interactions energy: -154.573 where: short stacking energy: -84.321 Base-Backbone interact. energy: -0.195 local terms energy: -97.864570 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -13.607 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -25.371 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: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -181.882284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.882284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.883754 (E_RNA) where: Base-Base interactions energy: -100.329 where: short stacking energy: -63.735 Base-Backbone interact. energy: -0.171 local terms energy: -81.383442 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -13.155 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -15.612 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: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -173.740640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.740640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.799540 (E_RNA) where: Base-Base interactions energy: -101.401 where: short stacking energy: -60.790 Base-Backbone interact. energy: -0.093 local terms energy: -72.304993 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -10.016 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -15.313 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: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -142.191939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.191939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.191939 (E_RNA) where: Base-Base interactions energy: -72.349 where: short stacking energy: -41.839 Base-Backbone interact. energy: -0.113 local terms energy: -69.729785 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -6.481 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: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -145.556328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.556328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.612364 (E_RNA) where: Base-Base interactions energy: -74.870 where: short stacking energy: -47.204 Base-Backbone interact. energy: -0.338 local terms energy: -70.404060 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -13.783 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -5.873 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: 465 Temperature: 1.350000 Total energy: -141.360983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.360983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.360983 (E_RNA) where: Base-Base interactions energy: -69.264 where: short stacking energy: -38.725 Base-Backbone interact. energy: -0.480 local terms energy: -71.616213 where: bonds (distance) C4'-P energy: -13.049 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -4.304 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: 1, replica: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -298.904067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.904067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.935296 (E_RNA) where: Base-Base interactions energy: -186.729 where: short stacking energy: -113.601 Base-Backbone interact. energy: -0.002 local terms energy: -112.204159 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -32.676 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: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -275.205156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.205156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.371847 (E_RNA) where: Base-Base interactions energy: -175.928 where: short stacking energy: -96.052 Base-Backbone interact. energy: -0.210 local terms energy: -99.233339 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: -27.744 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: 3, replica: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -272.759672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.759672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.759672 (E_RNA) where: Base-Base interactions energy: -169.857 where: short stacking energy: -93.413 Base-Backbone interact. energy: -0.024 local terms energy: -102.879105 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -23.342 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: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -259.382417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.382417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.450927 (E_RNA) where: Base-Base interactions energy: -156.567 where: short stacking energy: -88.257 Base-Backbone interact. energy: -0.142 local terms energy: -102.741979 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -25.780 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: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -265.555520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.555520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.556679 (E_RNA) where: Base-Base interactions energy: -163.068 where: short stacking energy: -93.417 Base-Backbone interact. energy: -0.006 local terms energy: -102.482993 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -27.805 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: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -161.201279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.201279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.201279 (E_RNA) where: Base-Base interactions energy: -86.610 where: short stacking energy: -53.295 Base-Backbone interact. energy: -0.150 local terms energy: -74.441506 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -8.694 tors. eta vs tors. theta energy: -9.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -165.774880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.774880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.796470 (E_RNA) where: Base-Base interactions energy: -85.631 where: short stacking energy: -50.798 Base-Backbone interact. energy: -0.157 local terms energy: -80.008661 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -11.385 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: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -148.463647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.463647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.571131 (E_RNA) where: Base-Base interactions energy: -74.707 where: short stacking energy: -46.751 Base-Backbone interact. energy: -0.327 local terms energy: -73.537204 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -4.737 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: 9, replica: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -145.051569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.051569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.156036 (E_RNA) where: Base-Base interactions energy: -75.962 where: short stacking energy: -38.766 Base-Backbone interact. energy: -0.157 local terms energy: -69.037045 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -14.267 flat angles P-C4'-P energy: -6.597 tors. eta vs tors. theta energy: -7.377 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: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -136.444806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.444806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.681716 (E_RNA) where: Base-Base interactions energy: -70.416 where: short stacking energy: -41.888 Base-Backbone interact. energy: -0.166 local terms energy: -66.099374 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -1.511 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: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -294.980250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.980250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.061500 (E_RNA) where: Base-Base interactions energy: -179.928 where: short stacking energy: -107.553 Base-Backbone interact. energy: -0.167 local terms energy: -114.966382 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -30.189 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: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -282.157555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.157555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.273924 (E_RNA) where: Base-Base interactions energy: -175.230 where: short stacking energy: -90.732 Base-Backbone interact. energy: 0.200 local terms energy: -107.243806 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -26.641 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: 467 Temperature: 1.000000 Total energy: -264.549691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.549691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.549691 (E_RNA) where: Base-Base interactions energy: -166.028 where: short stacking energy: -89.588 Base-Backbone interact. energy: -0.023 local terms energy: -98.498807 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -26.074 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: 4, replica: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -274.509344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.509344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.580916 (E_RNA) where: Base-Base interactions energy: -175.772 where: short stacking energy: -95.931 Base-Backbone interact. energy: 0.321 local terms energy: -99.130256 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -26.414 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: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -250.281267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.281267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.372431 (E_RNA) where: Base-Base interactions energy: -157.705 where: short stacking energy: -78.966 Base-Backbone interact. energy: -0.084 local terms energy: -92.583647 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -20.187 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: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -171.715895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.715895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.716040 (E_RNA) where: Base-Base interactions energy: -91.598 where: short stacking energy: -59.199 Base-Backbone interact. energy: -0.831 local terms energy: -79.287156 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -17.073 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -13.452 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: 7, replica: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -154.835797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.835797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.835797 (E_RNA) where: Base-Base interactions energy: -79.470 where: short stacking energy: -47.283 Base-Backbone interact. energy: 0.266 local terms energy: -75.631634 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -5.062 Dist. restrs. and SS energy: 0.000 (S_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: 467 Temperature: 1.250000 Total energy: -160.527193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.527193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.543570 (E_RNA) where: Base-Base interactions energy: -91.932 where: short stacking energy: -56.131 Base-Backbone interact. energy: -0.133 local terms energy: -68.478283 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -4.931 tors. eta vs tors. theta energy: -11.230 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: 4 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -148.817248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.817248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.919845 (E_RNA) where: Base-Base interactions energy: -85.493 where: short stacking energy: -44.025 Base-Backbone interact. energy: 0.851 local terms energy: -64.278166 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -14.174 flat angles C4'-P-C4' energy: -12.868 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -6.129 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: 10, replica: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -141.315458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.315458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.542158 (E_RNA) where: Base-Base interactions energy: -70.664 where: short stacking energy: -46.255 Base-Backbone interact. energy: -0.411 local terms energy: -70.466818 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -13.175 flat angles P-C4'-P energy: -6.885 tors. eta vs tors. theta energy: -7.578 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -297.469313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.469313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.527075 (E_RNA) where: Base-Base interactions energy: -183.135 where: short stacking energy: -99.445 Base-Backbone interact. energy: -0.001 local terms energy: -114.391066 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -28.723 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: 468 Temperature: 0.950000 Total energy: -291.319093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.319093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.325026 (E_RNA) where: Base-Base interactions energy: -180.191 where: short stacking energy: -106.945 Base-Backbone interact. energy: -0.041 local terms energy: -111.093908 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -28.423 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: 468 Temperature: 1.000000 Total energy: -259.871586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.871586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.912532 (E_RNA) where: Base-Base interactions energy: -168.195 where: short stacking energy: -83.124 Base-Backbone interact. energy: -0.268 local terms energy: -91.449003 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -20.431 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: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -257.019627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.019627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.092311 (E_RNA) where: Base-Base interactions energy: -163.590 where: short stacking energy: -82.488 Base-Backbone interact. energy: -0.445 local terms energy: -93.056995 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -21.863 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: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -254.035928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.035928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.035928 (E_RNA) where: Base-Base interactions energy: -165.885 where: short stacking energy: -85.541 Base-Backbone interact. energy: -0.253 local terms energy: -87.897921 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -10.562 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -22.909 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: 6, replica: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -190.813611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.813611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.975482 (E_RNA) where: Base-Base interactions energy: -98.937 where: short stacking energy: -64.975 Base-Backbone interact. energy: 0.043 local terms energy: -92.081234 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -12.999 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: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -158.924703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.924703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.946883 (E_RNA) where: Base-Base interactions energy: -94.704 where: short stacking energy: -53.334 Base-Backbone interact. energy: -0.265 local terms energy: -63.977056 where: bonds (distance) C4'-P energy: -10.794 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -5.527 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: 3 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -150.972465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.972465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.198811 (E_RNA) where: Base-Base interactions energy: -87.740 where: short stacking energy: -41.677 Base-Backbone interact. energy: 0.146 local terms energy: -63.604912 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -0.814 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: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -146.164894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.164894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.193924 (E_RNA) where: Base-Base interactions energy: -69.930 where: short stacking energy: -38.887 Base-Backbone interact. energy: -0.030 local terms energy: -76.234315 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -5.707 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: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -145.278738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.278738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.278738 (E_RNA) where: Base-Base interactions energy: -76.632 where: short stacking energy: -47.993 Base-Backbone interact. energy: -0.413 local terms energy: -68.234280 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -12.645 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -7.107 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -298.135678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.135678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.143451 (E_RNA) where: Base-Base interactions energy: -181.794 where: short stacking energy: -99.859 Base-Backbone interact. energy: -0.303 local terms energy: -116.046243 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -30.142 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: 469 Temperature: 0.950000 Total energy: -278.464968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.464968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.536235 (E_RNA) where: Base-Base interactions energy: -176.761 where: short stacking energy: -103.634 Base-Backbone interact. energy: -0.055 local terms energy: -101.720154 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -7.135 tors. eta vs tors. theta energy: -32.293 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: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -262.597433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.597433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.615441 (E_RNA) where: Base-Base interactions energy: -161.108 where: short stacking energy: -86.844 Base-Backbone interact. energy: -0.229 local terms energy: -101.278519 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -27.298 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: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -256.515057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.515057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.574653 (E_RNA) where: Base-Base interactions energy: -160.452 where: short stacking energy: -89.111 Base-Backbone interact. energy: -0.166 local terms energy: -95.957231 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -24.630 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: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -249.144281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.144281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.144281 (E_RNA) where: Base-Base interactions energy: -155.865 where: short stacking energy: -78.252 Base-Backbone interact. energy: -0.091 local terms energy: -93.188751 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -20.274 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: 6, replica: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -182.329144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.329144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.359663 (E_RNA) where: Base-Base interactions energy: -102.206 where: short stacking energy: -48.545 Base-Backbone interact. energy: -0.523 local terms energy: -79.631092 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -11.396 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: 7, replica: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -167.757153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.757153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.765420 (E_RNA) where: Base-Base interactions energy: -92.240 where: short stacking energy: -61.371 Base-Backbone interact. energy: -0.016 local terms energy: -75.509172 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -6.718 tors. eta vs tors. theta energy: -12.277 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: 8, replica: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -152.341681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.341681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.421077 (E_RNA) where: Base-Base interactions energy: -78.213 where: short stacking energy: -49.647 Base-Backbone interact. energy: -0.023 local terms energy: -74.184688 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -10.802 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: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -145.071487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.071487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.096612 (E_RNA) where: Base-Base interactions energy: -72.675 where: short stacking energy: -43.331 Base-Backbone interact. energy: -0.653 local terms energy: -71.768557 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -3.411 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: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -141.948117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.948117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.022361 (E_RNA) where: Base-Base interactions energy: -60.280 where: short stacking energy: -36.985 Base-Backbone interact. energy: -0.897 local terms energy: -80.844806 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -4.705 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: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -297.203011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.203011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.203011 (E_RNA) where: Base-Base interactions energy: -180.878 where: short stacking energy: -107.928 Base-Backbone interact. energy: -0.009 local terms energy: -116.316057 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -32.543 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: 2, replica: 2 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -273.498919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.498919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.498919 (E_RNA) where: Base-Base interactions energy: -168.546 where: short stacking energy: -93.701 Base-Backbone interact. energy: -0.212 local terms energy: -104.740592 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -29.946 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: 3, replica: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -280.087146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.087146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.138216 (E_RNA) where: Base-Base interactions energy: -174.348 where: short stacking energy: -94.980 Base-Backbone interact. energy: -0.014 local terms energy: -105.776522 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -29.042 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: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -284.620587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.620587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.620587 (E_RNA) where: Base-Base interactions energy: -180.807 where: short stacking energy: -100.467 Base-Backbone interact. energy: -0.010 local terms energy: -103.804094 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -31.283 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: 5, replica: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -175.202922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.202922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.256886 (E_RNA) where: Base-Base interactions energy: -93.715 where: short stacking energy: -67.371 Base-Backbone interact. energy: -0.127 local terms energy: -81.414708 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -13.529 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: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -238.888810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.888810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.148503 (E_RNA) where: Base-Base interactions energy: -141.837 where: short stacking energy: -75.830 Base-Backbone interact. energy: -0.038 local terms energy: -97.273777 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -24.307 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: 7, replica: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -184.963484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.963484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.092806 (E_RNA) where: Base-Base interactions energy: -108.033 where: short stacking energy: -68.246 Base-Backbone interact. energy: -0.154 local terms energy: -76.905869 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -13.076 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: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -155.926661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.926661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.926661 (E_RNA) where: Base-Base interactions energy: -75.466 where: short stacking energy: -41.707 Base-Backbone interact. energy: -0.081 local terms energy: -80.380132 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -10.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -141.418463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.418463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.599230 (E_RNA) where: Base-Base interactions energy: -74.334 where: short stacking energy: -34.524 Base-Backbone interact. energy: 0.095 local terms energy: -67.359551 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -11.917 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -3.786 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: 10, replica: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -136.349653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.349653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.349653 (E_RNA) where: Base-Base interactions energy: -78.586 where: short stacking energy: -43.624 Base-Backbone interact. energy: -0.225 local terms energy: -57.538430 where: bonds (distance) C4'-P energy: -10.409 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -4.822 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: 1, replica: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -281.839532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.839532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.920523 (E_RNA) where: Base-Base interactions energy: -181.490 where: short stacking energy: -95.456 Base-Backbone interact. energy: -0.243 local terms energy: -100.187644 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -18.120 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -28.048 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: 7 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -290.280933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.280933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.291472 (E_RNA) where: Base-Base interactions energy: -176.176 where: short stacking energy: -96.998 Base-Backbone interact. energy: -0.519 local terms energy: -113.597109 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -28.829 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: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -297.358324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.358324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.366765 (E_RNA) where: Base-Base interactions energy: -182.712 where: short stacking energy: -104.718 Base-Backbone interact. energy: -0.139 local terms energy: -114.516637 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -31.856 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: 471 Temperature: 1.050000 Total energy: -266.678317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.678317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.687357 (E_RNA) where: Base-Base interactions energy: -166.040 where: short stacking energy: -90.632 Base-Backbone interact. energy: -0.493 local terms energy: -100.154247 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -26.333 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: 5, replica: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -163.802315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.802315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.807442 (E_RNA) where: Base-Base interactions energy: -90.337 where: short stacking energy: -62.823 Base-Backbone interact. energy: 0.019 local terms energy: -73.489834 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -10.931 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: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -256.626595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.626595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.683734 (E_RNA) where: Base-Base interactions energy: -158.742 where: short stacking energy: -75.037 Base-Backbone interact. energy: -0.004 local terms energy: -97.937976 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -8.262 tors. eta vs tors. theta energy: -25.631 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: 8 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -179.798335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.798335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.912743 (E_RNA) where: Base-Base interactions energy: -96.159 where: short stacking energy: -52.712 Base-Backbone interact. energy: -0.639 local terms energy: -83.114215 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -17.628 flat angles P-C4'-P energy: -7.535 tors. eta vs tors. theta energy: -11.421 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: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -146.629149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.629149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.629149 (E_RNA) where: Base-Base interactions energy: -76.490 where: short stacking energy: -49.321 Base-Backbone interact. energy: -0.347 local terms energy: -69.792870 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -7.013 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: 9, replica: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -149.581903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.581903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.581903 (E_RNA) where: Base-Base interactions energy: -75.516 where: short stacking energy: -42.254 Base-Backbone interact. energy: -0.160 local terms energy: -73.905808 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -11.105 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -8.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -140.198016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.198016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.308891 (E_RNA) where: Base-Base interactions energy: -77.762 where: short stacking energy: -48.585 Base-Backbone interact. energy: -0.037 local terms energy: -62.509911 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -12.688 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -4.635 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: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -300.174842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.174842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.266586 (E_RNA) where: Base-Base interactions energy: -184.860 where: short stacking energy: -106.597 Base-Backbone interact. energy: -0.006 local terms energy: -115.400389 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -31.184 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: 2, replica: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -288.866303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.866303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.886199 (E_RNA) where: Base-Base interactions energy: -175.188 where: short stacking energy: -98.315 Base-Backbone interact. energy: 0.927 local terms energy: -114.626023 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -28.967 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: 472 Temperature: 1.000000 Total energy: -277.776976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.776976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.882269 (E_RNA) where: Base-Base interactions energy: -170.070 where: short stacking energy: -95.739 Base-Backbone interact. energy: -0.029 local terms energy: -107.783217 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -31.112 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: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -264.962076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.962076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.962076 (E_RNA) where: Base-Base interactions energy: -166.249 where: short stacking energy: -84.900 Base-Backbone interact. energy: -0.395 local terms energy: -98.318059 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -22.710 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: 1 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -237.710146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.710146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.832101 (E_RNA) where: Base-Base interactions energy: -154.935 where: short stacking energy: -83.539 Base-Backbone interact. energy: -0.173 local terms energy: -82.723869 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -20.544 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: 6 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -177.793396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.793396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.022905 (E_RNA) where: Base-Base interactions energy: -88.222 where: short stacking energy: -49.344 Base-Backbone interact. energy: -0.131 local terms energy: -89.670095 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -11.733 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: 7, replica: 8 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -152.575948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.575948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.665939 (E_RNA) where: Base-Base interactions energy: -82.228 where: short stacking energy: -52.183 Base-Backbone interact. energy: 0.048 local terms energy: -70.486084 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -13.421 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -7.611 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: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -148.643735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.643735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.643735 (E_RNA) where: Base-Base interactions energy: -76.961 where: short stacking energy: -44.837 Base-Backbone interact. energy: -0.465 local terms energy: -71.218318 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -6.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -136.132778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.132778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.132778 (E_RNA) where: Base-Base interactions energy: -68.703 where: short stacking energy: -35.762 Base-Backbone interact. energy: -0.285 local terms energy: -67.144832 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -13.511 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: -2.076 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: 10, replica: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -142.742735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.742735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.776075 (E_RNA) where: Base-Base interactions energy: -70.820 where: short stacking energy: -47.610 Base-Backbone interact. energy: -0.394 local terms energy: -71.562007 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -13.341 flat angles C4'-P-C4' energy: -14.806 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -7.261 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: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -290.892595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.892595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.913487 (E_RNA) where: Base-Base interactions energy: -179.732 where: short stacking energy: -106.403 Base-Backbone interact. energy: -0.003 local terms energy: -111.178153 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -29.670 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: 2 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -283.303435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.303435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.303435 (E_RNA) where: Base-Base interactions energy: -171.728 where: short stacking energy: -91.542 Base-Backbone interact. energy: -0.013 local terms energy: -111.562115 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -27.379 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: 3, replica: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -281.274687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.274687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.281002 (E_RNA) where: Base-Base interactions energy: -167.859 where: short stacking energy: -93.957 Base-Backbone interact. energy: 0.064 local terms energy: -113.486066 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -31.389 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: 473 Temperature: 1.050000 Total energy: -275.597227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.597227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.658224 (E_RNA) where: Base-Base interactions energy: -179.205 where: short stacking energy: -102.870 Base-Backbone interact. energy: -0.005 local terms energy: -96.447274 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -26.423 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: 1 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -254.034068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.034068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.144037 (E_RNA) where: Base-Base interactions energy: -149.736 where: short stacking energy: -83.789 Base-Backbone interact. energy: -0.540 local terms energy: -103.868035 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -22.234 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: 6 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -176.538173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.538173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.694698 (E_RNA) where: Base-Base interactions energy: -101.226 where: short stacking energy: -62.203 Base-Backbone interact. energy: -0.163 local terms energy: -75.305375 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -13.273 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -12.569 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: 7, replica: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -171.750516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.750516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.750516 (E_RNA) where: Base-Base interactions energy: -94.549 where: short stacking energy: -48.987 Base-Backbone interact. energy: -0.184 local terms energy: -77.017854 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -15.600 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -13.560 Dist. restrs. and SS energy: -0.000 (S_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: 473 Temperature: 1.250000 Total energy: -157.762545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.762545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.855398 (E_RNA) where: Base-Base interactions energy: -72.328 where: short stacking energy: -45.851 Base-Backbone interact. energy: -0.306 local terms energy: -85.221994 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -11.231 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: 4 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -139.660436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.660436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.660436 (E_RNA) where: Base-Base interactions energy: -70.809 where: short stacking energy: -43.978 Base-Backbone interact. energy: -0.062 local terms energy: -68.789317 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -15.041 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -6.648 tors. eta vs tors. theta energy: -12.706 Dist. restrs. and SS energy: -0.000 (S_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: 473 Temperature: 1.350000 Total energy: -146.941032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.941032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.995549 (E_RNA) where: Base-Base interactions energy: -75.314 where: short stacking energy: -38.030 Base-Backbone interact. energy: -0.167 local terms energy: -71.514777 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -15.928 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -2.830 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: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -301.986422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.986422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.986422 (E_RNA) where: Base-Base interactions energy: -190.043 where: short stacking energy: -108.455 Base-Backbone interact. energy: -0.047 local terms energy: -111.896385 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -31.176 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: 2, replica: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -282.122829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.122829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.122829 (E_RNA) where: Base-Base interactions energy: -174.051 where: short stacking energy: -103.584 Base-Backbone interact. energy: -0.012 local terms energy: -108.059345 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -31.904 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: 3, replica: 5 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -279.362270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.362270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.362270 (E_RNA) where: Base-Base interactions energy: -181.578 where: short stacking energy: -91.606 Base-Backbone interact. energy: -0.176 local terms energy: -97.607977 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -27.868 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: 4, replica: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -264.541824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.541824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.585465 (E_RNA) where: Base-Base interactions energy: -157.720 where: short stacking energy: -93.815 Base-Backbone interact. energy: 1.395 local terms energy: -108.260423 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -26.542 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: 1 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -257.891735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.891735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.891735 (E_RNA) where: Base-Base interactions energy: -164.994 where: short stacking energy: -88.648 Base-Backbone interact. energy: -0.175 local terms energy: -92.723436 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -21.441 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: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -177.566969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.566969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.572362 (E_RNA) where: Base-Base interactions energy: -93.396 where: short stacking energy: -66.388 Base-Backbone interact. energy: -0.055 local terms energy: -84.121697 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -17.096 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: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -163.115974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.115974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.179405 (E_RNA) where: Base-Base interactions energy: -83.221 where: short stacking energy: -53.319 Base-Backbone interact. energy: -0.081 local terms energy: -79.878216 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -11.663 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: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -171.913283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.913283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.913283 (E_RNA) where: Base-Base interactions energy: -94.046 where: short stacking energy: -48.255 Base-Backbone interact. energy: -0.256 local terms energy: -77.611129 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -12.278 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: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -145.671936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.671936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.922122 (E_RNA) where: Base-Base interactions energy: -71.095 where: short stacking energy: -45.958 Base-Backbone interact. energy: -0.177 local terms energy: -74.650129 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -5.455 tors. eta vs tors. theta energy: -8.568 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: 10, replica: 9 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -141.521863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.521863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.538910 (E_RNA) where: Base-Base interactions energy: -68.717 where: short stacking energy: -35.942 Base-Backbone interact. energy: -0.350 local terms energy: -72.471477 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -4.271 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: 2 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -289.561811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.561811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.561811 (E_RNA) where: Base-Base interactions energy: -181.243 where: short stacking energy: -93.338 Base-Backbone interact. energy: -0.162 local terms energy: -108.157334 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -27.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -288.699534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.699534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.831157 (E_RNA) where: Base-Base interactions energy: -182.681 where: short stacking energy: -112.590 Base-Backbone interact. energy: 0.370 local terms energy: -106.519908 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -29.845 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: 3, replica: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -278.164513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.164513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.195582 (E_RNA) where: Base-Base interactions energy: -170.706 where: short stacking energy: -93.991 Base-Backbone interact. energy: -0.056 local terms energy: -107.433164 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -30.653 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: 10 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -262.594940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.594940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.604906 (E_RNA) where: Base-Base interactions energy: -156.877 where: short stacking energy: -89.171 Base-Backbone interact. energy: -0.202 local terms energy: -105.525719 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -27.011 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: 475 Temperature: 1.100000 Total energy: -252.914283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.914283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.128688 (E_RNA) where: Base-Base interactions energy: -149.984 where: short stacking energy: -78.543 Base-Backbone interact. energy: -0.193 local terms energy: -102.951361 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -23.972 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: 3 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -173.866078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.866078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.866078 (E_RNA) where: Base-Base interactions energy: -93.693 where: short stacking energy: -49.247 Base-Backbone interact. energy: -0.787 local terms energy: -79.385757 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -6.435 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: 7, replica: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -160.477432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.477432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.482938 (E_RNA) where: Base-Base interactions energy: -92.265 where: short stacking energy: -59.630 Base-Backbone interact. energy: -0.365 local terms energy: -67.853420 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -5.942 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: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -161.450742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.450742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.450742 (E_RNA) where: Base-Base interactions energy: -88.025 where: short stacking energy: -53.235 Base-Backbone interact. energy: -0.400 local terms energy: -73.026268 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -9.800 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: 9, replica: 8 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -136.513839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.513839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.554196 (E_RNA) where: Base-Base interactions energy: -79.837 where: short stacking energy: -49.894 Base-Backbone interact. energy: -0.167 local terms energy: -56.550563 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -6.079 tors. eta vs tors. theta energy: -0.822 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: 9 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -130.571826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.571826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.614732 (E_RNA) where: Base-Base interactions energy: -72.664 where: short stacking energy: -37.579 Base-Backbone interact. energy: -0.141 local terms energy: -57.810441 where: bonds (distance) C4'-P energy: -12.783 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -3.931 tors. eta vs tors. theta energy: -6.456 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: 5 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -295.321548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.321548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.321548 (E_RNA) where: Base-Base interactions energy: -187.576 where: short stacking energy: -101.160 Base-Backbone interact. energy: -0.046 local terms energy: -107.699652 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -28.852 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: 2, replica: 2 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -268.481035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.481035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.512466 (E_RNA) where: Base-Base interactions energy: -174.192 where: short stacking energy: -99.927 Base-Backbone interact. energy: -0.150 local terms energy: -94.170731 where: bonds (distance) C4'-P energy: -12.497 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -23.522 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: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -267.370588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.370588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.444203 (E_RNA) where: Base-Base interactions energy: -159.990 where: short stacking energy: -89.289 Base-Backbone interact. energy: -0.095 local terms energy: -107.359059 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -24.760 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: 476 Temperature: 1.050000 Total energy: -268.367289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.367289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.369948 (E_RNA) where: Base-Base interactions energy: -170.148 where: short stacking energy: -99.978 Base-Backbone interact. energy: -0.019 local terms energy: -98.202721 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -25.208 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: 1 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -252.502679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.502679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.544923 (E_RNA) where: Base-Base interactions energy: -159.416 where: short stacking energy: -83.849 Base-Backbone interact. energy: -0.026 local terms energy: -93.102666 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -15.643 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -20.676 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: 3 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -165.627300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.627300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.627300 (E_RNA) where: Base-Base interactions energy: -85.393 where: short stacking energy: -54.386 Base-Backbone interact. energy: -0.074 local terms energy: -80.160629 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -17.352 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: 7, replica: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -160.271660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.271660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.271660 (E_RNA) where: Base-Base interactions energy: -99.100 where: short stacking energy: -54.892 Base-Backbone interact. energy: 1.096 local terms energy: -62.267561 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -13.857 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -6.138 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: 8, replica: 6 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -152.478868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.478868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.510754 (E_RNA) where: Base-Base interactions energy: -73.911 where: short stacking energy: -38.600 Base-Backbone interact. energy: -0.160 local terms energy: -78.439697 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -9.306 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: 476 Temperature: 1.300000 Total energy: -145.388016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.388016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.697407 (E_RNA) where: Base-Base interactions energy: -81.584 where: short stacking energy: -49.503 Base-Backbone interact. energy: -0.177 local terms energy: -63.937082 where: bonds (distance) C4'-P energy: -13.529 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -5.624 tors. eta vs tors. theta energy: -10.970 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: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -143.552246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.552246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.552246 (E_RNA) where: Base-Base interactions energy: -75.853 where: short stacking energy: -37.661 Base-Backbone interact. energy: -0.704 local terms energy: -66.995065 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -3.736 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: 1, replica: 5 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -295.514473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.514473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.514473 (E_RNA) where: Base-Base interactions energy: -182.001 where: short stacking energy: -100.229 Base-Backbone interact. energy: -0.007 local terms energy: -113.506911 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -30.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -287.678141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.678141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.678141 (E_RNA) where: Base-Base interactions energy: -180.106 where: short stacking energy: -93.589 Base-Backbone interact. energy: -0.322 local terms energy: -107.249346 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -32.012 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: 3, replica: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -263.343170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.343170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.508448 (E_RNA) where: Base-Base interactions energy: -161.558 where: short stacking energy: -87.414 Base-Backbone interact. energy: -0.087 local terms energy: -101.863538 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -23.857 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: 4, replica: 1 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -251.965266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.965266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.015541 (E_RNA) where: Base-Base interactions energy: -147.727 where: short stacking energy: -81.804 Base-Backbone interact. energy: -0.084 local terms energy: -104.204821 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -23.164 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: 477 Temperature: 1.100000 Total energy: -248.535904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.535904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.535904 (E_RNA) where: Base-Base interactions energy: -156.886 where: short stacking energy: -79.517 Base-Backbone interact. energy: -0.342 local terms energy: -91.307944 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -18.852 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: 6, replica: 3 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -175.440072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.440072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.585997 (E_RNA) where: Base-Base interactions energy: -96.522 where: short stacking energy: -53.037 Base-Backbone interact. energy: -0.159 local terms energy: -78.905274 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -13.506 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: 4 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -157.211856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.211856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.211856 (E_RNA) where: Base-Base interactions energy: -76.298 where: short stacking energy: -43.066 Base-Backbone interact. energy: -0.312 local terms energy: -80.601513 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -11.257 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: 8, replica: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -151.928380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.928380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.928380 (E_RNA) where: Base-Base interactions energy: -77.332 where: short stacking energy: -47.361 Base-Backbone interact. energy: -0.072 local terms energy: -74.524247 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -16.222 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -11.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -144.026847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.026847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.039536 (E_RNA) where: Base-Base interactions energy: -78.712 where: short stacking energy: -41.879 Base-Backbone interact. energy: -0.464 local terms energy: -64.863270 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -1.246 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: 477 Temperature: 1.350000 Total energy: -144.639218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.639218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.639218 (E_RNA) where: Base-Base interactions energy: -78.757 where: short stacking energy: -44.651 Base-Backbone interact. energy: 0.060 local terms energy: -65.942021 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -9.509 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -3.753 Dist. restrs. and SS energy: -0.000 (S_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: 478 Temperature: 0.900000 Total energy: -305.498988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.498988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.553217 (E_RNA) where: Base-Base interactions energy: -191.541 where: short stacking energy: -109.859 Base-Backbone interact. energy: -0.008 local terms energy: -114.004250 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -33.485 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: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -292.670837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.670837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.978100 (E_RNA) where: Base-Base interactions energy: -180.033 where: short stacking energy: -97.101 Base-Backbone interact. energy: -0.289 local terms energy: -112.656029 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -21.345 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -32.255 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: 3, replica: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -271.510924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.510924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.615190 (E_RNA) where: Base-Base interactions energy: -172.726 where: short stacking energy: -97.953 Base-Backbone interact. energy: 1.135 local terms energy: -100.024339 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -24.330 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: 4, replica: 1 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -265.561960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.561960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.561960 (E_RNA) where: Base-Base interactions energy: -163.854 where: short stacking energy: -85.782 Base-Backbone interact. energy: -0.351 local terms energy: -101.356932 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -23.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -243.347436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.347436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.363858 (E_RNA) where: Base-Base interactions energy: -148.437 where: short stacking energy: -71.528 Base-Backbone interact. energy: -0.263 local terms energy: -94.663453 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -20.571 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: 478 Temperature: 1.150000 Total energy: -175.371255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.371255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.512501 (E_RNA) where: Base-Base interactions energy: -108.673 where: short stacking energy: -43.156 Base-Backbone interact. energy: -0.333 local terms energy: -66.506442 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -15.741 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -7.675 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: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -167.760210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.760210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.785959 (E_RNA) where: Base-Base interactions energy: -88.165 where: short stacking energy: -55.549 Base-Backbone interact. energy: 0.538 local terms energy: -80.159338 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -9.478 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: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -168.196753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.196753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.283132 (E_RNA) where: Base-Base interactions energy: -93.459 where: short stacking energy: -38.489 Base-Backbone interact. energy: -0.344 local terms energy: -74.479456 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -7.054 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: 8 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -172.659190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.659190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.702864 (E_RNA) where: Base-Base interactions energy: -102.552 where: short stacking energy: -43.587 Base-Backbone interact. energy: 0.951 local terms energy: -71.101746 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -14.497 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -7.268 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: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -129.922831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.922831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.985541 (E_RNA) where: Base-Base interactions energy: -63.010 where: short stacking energy: -42.520 Base-Backbone interact. energy: -0.198 local terms energy: -66.777440 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -15.399 flat angles P-C4'-P energy: -6.639 tors. eta vs tors. theta energy: -5.964 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: 1, replica: 5 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -297.875462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.875462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.875462 (E_RNA) where: Base-Base interactions energy: -183.236 where: short stacking energy: -103.143 Base-Backbone interact. energy: 0.161 local terms energy: -114.800848 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -30.609 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: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -266.291615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.291615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.306907 (E_RNA) where: Base-Base interactions energy: -159.166 where: short stacking energy: -84.369 Base-Backbone interact. energy: -0.384 local terms energy: -106.757202 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -23.684 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: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -277.453424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.453424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.563503 (E_RNA) where: Base-Base interactions energy: -178.053 where: short stacking energy: -93.281 Base-Backbone interact. energy: -0.026 local terms energy: -99.484907 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -24.818 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: 4, replica: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -276.359998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.359998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.404237 (E_RNA) where: Base-Base interactions energy: -171.261 where: short stacking energy: -97.281 Base-Backbone interact. energy: -0.014 local terms energy: -105.128706 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -27.771 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: 1 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -251.387158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.387158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.395221 (E_RNA) where: Base-Base interactions energy: -153.455 where: short stacking energy: -75.041 Base-Backbone interact. energy: 0.050 local terms energy: -97.990450 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -14.886 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -24.409 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: 479 Temperature: 1.150000 Total energy: -175.969575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.969575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.073459 (E_RNA) where: Base-Base interactions energy: -89.154 where: short stacking energy: -66.254 Base-Backbone interact. energy: -0.120 local terms energy: -86.799412 where: bonds (distance) C4'-P energy: -12.418 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -16.939 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: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -184.369869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.369869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.464953 (E_RNA) where: Base-Base interactions energy: -103.258 where: short stacking energy: -56.836 Base-Backbone interact. energy: -0.322 local terms energy: -80.884629 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -15.126 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: 479 Temperature: 1.250000 Total energy: -186.025958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.025958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.057408 (E_RNA) where: Base-Base interactions energy: -98.448 where: short stacking energy: -46.964 Base-Backbone interact. energy: -0.667 local terms energy: -86.943097 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -11.281 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: 4 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -145.844189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.844189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.844189 (E_RNA) where: Base-Base interactions energy: -75.776 where: short stacking energy: -36.939 Base-Backbone interact. energy: -0.303 local terms energy: -69.764989 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -10.010 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: 10, replica: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -134.526273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.526273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.797235 (E_RNA) where: Base-Base interactions energy: -68.456 where: short stacking energy: -43.333 Base-Backbone interact. energy: -0.123 local terms energy: -66.217938 where: bonds (distance) C4'-P energy: -12.634 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -7.409 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: 1, replica: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -292.863056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.863056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.863056 (E_RNA) where: Base-Base interactions energy: -181.071 where: short stacking energy: -106.890 Base-Backbone interact. energy: -0.216 local terms energy: -111.575544 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -32.162 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: 2, replica: 2 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -271.517139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.517139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.677617 (E_RNA) where: Base-Base interactions energy: -162.877 where: short stacking energy: -87.356 Base-Backbone interact. energy: -0.619 local terms energy: -108.181816 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -23.129 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: 3, replica: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -278.411549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.411549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.411549 (E_RNA) where: Base-Base interactions energy: -180.158 where: short stacking energy: -98.694 Base-Backbone interact. energy: 0.194 local terms energy: -98.447964 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -20.701 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -30.057 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: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -275.261864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.261864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.484219 (E_RNA) where: Base-Base interactions energy: -169.921 where: short stacking energy: -99.951 Base-Backbone interact. energy: -0.022 local terms energy: -105.541889 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -27.938 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: 5, replica: 9 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -187.479934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.479934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.663211 (E_RNA) where: Base-Base interactions energy: -102.776 where: short stacking energy: -61.983 Base-Backbone interact. energy: -1.282 local terms energy: -83.605071 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -12.524 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: 1 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -246.244388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.244388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.244388 (E_RNA) where: Base-Base interactions energy: -162.420 where: short stacking energy: -81.746 Base-Backbone interact. energy: 0.828 local terms energy: -84.652455 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -14.697 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -20.951 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: 7, replica: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -189.628823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.628823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.628823 (E_RNA) where: Base-Base interactions energy: -116.156 where: short stacking energy: -57.389 Base-Backbone interact. energy: -0.237 local terms energy: -73.235746 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -11.970 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -11.375 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -166.804939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.804939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.211170 (E_RNA) where: Base-Base interactions energy: -102.408 where: short stacking energy: -46.570 Base-Backbone interact. energy: -0.336 local terms energy: -64.467748 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -4.707 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. 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: -145.468921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.468921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.471550 (E_RNA) where: Base-Base interactions energy: -70.991 where: short stacking energy: -47.205 Base-Backbone interact. energy: -0.160 local terms energy: -74.320316 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -7.721 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: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -137.292468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.292468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.297172 (E_RNA) where: Base-Base interactions energy: -68.514 where: short stacking energy: -42.816 Base-Backbone interact. energy: -0.139 local terms energy: -68.644357 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -13.988 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -4.597 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: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -276.038540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.038540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.040438 (E_RNA) where: Base-Base interactions energy: -172.062 where: short stacking energy: -91.620 Base-Backbone interact. energy: -0.520 local terms energy: -103.458835 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -22.933 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: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -294.241646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.241646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.256303 (E_RNA) where: Base-Base interactions energy: -185.339 where: short stacking energy: -103.267 Base-Backbone interact. energy: -0.033 local terms energy: -108.884605 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -28.866 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: 3, replica: 2 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -268.027704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.027704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.052843 (E_RNA) where: Base-Base interactions energy: -168.236 where: short stacking energy: -93.288 Base-Backbone interact. energy: 1.194 local terms energy: -101.010671 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -26.503 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: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -263.288318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.288318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.292992 (E_RNA) where: Base-Base interactions energy: -163.486 where: short stacking energy: -89.606 Base-Backbone interact. energy: -0.070 local terms energy: -99.737131 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -26.209 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: 9 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -196.369186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.369186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.411996 (E_RNA) where: Base-Base interactions energy: -100.624 where: short stacking energy: -57.592 Base-Backbone interact. energy: 0.007 local terms energy: -95.794653 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -18.624 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: 1 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -244.454058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.454058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.542510 (E_RNA) where: Base-Base interactions energy: -149.754 where: short stacking energy: -84.905 Base-Backbone interact. energy: 0.469 local terms energy: -95.257448 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -25.513 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: 481 Temperature: 1.200000 Total energy: -149.359689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.359689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.376848 (E_RNA) where: Base-Base interactions energy: -79.772 where: short stacking energy: -45.129 Base-Backbone interact. energy: -0.240 local terms energy: -69.364023 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: -0.807 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: 481 Temperature: 1.250000 Total energy: -139.636651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.636651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.934693 (E_RNA) where: Base-Base interactions energy: -69.025 where: short stacking energy: -38.472 Base-Backbone interact. energy: -0.487 local terms energy: -70.422464 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -4.268 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: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -145.928402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.928402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.928402 (E_RNA) where: Base-Base interactions energy: -78.289 where: short stacking energy: -47.396 Base-Backbone interact. energy: 0.552 local terms energy: -68.192033 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -5.796 tors. eta vs tors. theta energy: -2.383 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: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -137.136309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.136309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.264236 (E_RNA) where: Base-Base interactions energy: -75.460 where: short stacking energy: -35.779 Base-Backbone interact. energy: 0.176 local terms energy: -61.980465 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -9.881 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -1.380 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: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -289.645885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.645885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.645885 (E_RNA) where: Base-Base interactions energy: -181.416 where: short stacking energy: -100.139 Base-Backbone interact. energy: 0.446 local terms energy: -108.675675 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -27.359 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: 2, replica: 5 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -277.115269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.115269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.115269 (E_RNA) where: Base-Base interactions energy: -173.727 where: short stacking energy: -96.018 Base-Backbone interact. energy: 1.074 local terms energy: -104.462240 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -26.245 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: 3, replica: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -273.223476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.223476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.223476 (E_RNA) where: Base-Base interactions energy: -175.753 where: short stacking energy: -95.143 Base-Backbone interact. energy: -0.006 local terms energy: -97.463990 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -27.066 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: 482 Temperature: 1.050000 Total energy: -262.089478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.089478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.089478 (E_RNA) where: Base-Base interactions energy: -163.701 where: short stacking energy: -86.868 Base-Backbone interact. energy: -0.094 local terms energy: -98.294517 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -23.386 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: 5, replica: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -251.802995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.802995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.802995 (E_RNA) where: Base-Base interactions energy: -155.871 where: short stacking energy: -88.145 Base-Backbone interact. energy: -0.059 local terms energy: -95.872515 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -22.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -176.708200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.708200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.874425 (E_RNA) where: Base-Base interactions energy: -101.713 where: short stacking energy: -60.294 Base-Backbone interact. energy: -0.576 local terms energy: -74.585290 where: bonds (distance) C4'-P energy: -13.504 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -11.612 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: 7, replica: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -157.438495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.438495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.438495 (E_RNA) where: Base-Base interactions energy: -79.956 where: short stacking energy: -53.081 Base-Backbone interact. energy: -0.288 local terms energy: -77.194894 where: bonds (distance) C4'-P energy: -11.319 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -12.099 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: 8, replica: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -148.022779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.022779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.022779 (E_RNA) where: Base-Base interactions energy: -81.868 where: short stacking energy: -44.425 Base-Backbone interact. energy: -0.043 local terms energy: -66.112021 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -4.868 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: 4 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -149.791263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.791263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.855277 (E_RNA) where: Base-Base interactions energy: -76.286 where: short stacking energy: -36.641 Base-Backbone interact. energy: -0.148 local terms energy: -73.421772 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -5.330 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: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -137.687941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.687941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.720161 (E_RNA) where: Base-Base interactions energy: -71.447 where: short stacking energy: -42.020 Base-Backbone interact. energy: -1.229 local terms energy: -65.044373 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -6.721 tors. eta vs tors. theta energy: -2.237 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: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -297.469891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.469891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.469891 (E_RNA) where: Base-Base interactions energy: -191.112 where: short stacking energy: -108.187 Base-Backbone interact. energy: -0.001 local terms energy: -106.357359 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -30.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -301.862222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.862222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.862222 (E_RNA) where: Base-Base interactions energy: -184.127 where: short stacking energy: -110.494 Base-Backbone interact. energy: -0.003 local terms energy: -117.732573 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -35.013 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: 3, replica: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -273.140929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.140929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.140929 (E_RNA) where: Base-Base interactions energy: -167.563 where: short stacking energy: -91.823 Base-Backbone interact. energy: -0.275 local terms energy: -105.303111 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -22.445 Dist. restrs. and SS energy: -0.000 (S_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: 483 Temperature: 1.050000 Total energy: -265.016698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.016698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.016698 (E_RNA) where: Base-Base interactions energy: -163.452 where: short stacking energy: -78.231 Base-Backbone interact. energy: -0.036 local terms energy: -101.529433 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -16.897 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -23.224 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: 5, replica: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -260.778755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.778755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.832812 (E_RNA) where: Base-Base interactions energy: -156.547 where: short stacking energy: -79.660 Base-Backbone interact. energy: -0.055 local terms energy: -104.231106 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -26.628 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: 9 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -179.970346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.970346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.970346 (E_RNA) where: Base-Base interactions energy: -101.096 where: short stacking energy: -50.637 Base-Backbone interact. energy: -0.316 local terms energy: -78.558632 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: -10.371 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: 6 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -159.043738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.043738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.162303 (E_RNA) where: Base-Base interactions energy: -86.698 where: short stacking energy: -42.287 Base-Backbone interact. energy: -0.132 local terms energy: -72.332274 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -8.461 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: 8, replica: 4 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -195.116540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.116540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.379835 (E_RNA) where: Base-Base interactions energy: -114.754 where: short stacking energy: -64.256 Base-Backbone interact. energy: 0.133 local terms energy: -80.759381 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -15.475 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: 9, replica: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -152.261650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.261650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.264946 (E_RNA) where: Base-Base interactions energy: -72.817 where: short stacking energy: -36.239 Base-Backbone interact. energy: -0.383 local terms energy: -79.064912 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -5.525 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: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -135.203279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.203279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.207086 (E_RNA) where: Base-Base interactions energy: -67.733 where: short stacking energy: -34.018 Base-Backbone interact. energy: -0.592 local terms energy: -66.882769 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: 0.313 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: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -286.093324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.093324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.118936 (E_RNA) where: Base-Base interactions energy: -176.807 where: short stacking energy: -96.720 Base-Backbone interact. energy: -0.087 local terms energy: -109.224984 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -27.311 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: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -286.967169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.967169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.975283 (E_RNA) where: Base-Base interactions energy: -180.444 where: short stacking energy: -98.515 Base-Backbone interact. energy: -0.034 local terms energy: -106.497360 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -19.575 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -32.529 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: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -279.234835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.234835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.234835 (E_RNA) where: Base-Base interactions energy: -173.454 where: short stacking energy: -88.989 Base-Backbone interact. energy: -0.131 local terms energy: -105.650343 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -24.131 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: 2 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -255.698355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.698355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.775349 (E_RNA) where: Base-Base interactions energy: -147.056 where: short stacking energy: -87.677 Base-Backbone interact. energy: -0.249 local terms energy: -108.470475 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -27.971 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: 9 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -191.267603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.267603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.554038 (E_RNA) where: Base-Base interactions energy: -110.009 where: short stacking energy: -69.743 Base-Backbone interact. energy: -0.954 local terms energy: -80.590814 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -8.673 tors. eta vs tors. theta energy: -11.064 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: 6, replica: 1 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -245.290922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.290922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.290922 (E_RNA) where: Base-Base interactions energy: -158.556 where: short stacking energy: -76.795 Base-Backbone interact. energy: -0.170 local terms energy: -86.564908 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -17.628 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -21.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -171.657082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.657082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.855150 (E_RNA) where: Base-Base interactions energy: -100.293 where: short stacking energy: -57.155 Base-Backbone interact. energy: -0.037 local terms energy: -71.525731 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -16.612 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -7.366 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: 8, replica: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -142.657206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.657206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.657206 (E_RNA) where: Base-Base interactions energy: -69.606 where: short stacking energy: -38.916 Base-Backbone interact. energy: -0.154 local terms energy: -72.896832 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -15.217 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -3.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -146.652122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.652122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.652122 (E_RNA) where: Base-Base interactions energy: -78.409 where: short stacking energy: -52.504 Base-Backbone interact. energy: -0.379 local terms energy: -67.863850 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -5.391 tors. eta vs tors. theta energy: -6.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -140.719913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.719913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.719913 (E_RNA) where: Base-Base interactions energy: -73.917 where: short stacking energy: -38.910 Base-Backbone interact. energy: 3.154 local terms energy: -69.956437 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -1.256 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: 1, replica: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -286.061506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.061506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.074189 (E_RNA) where: Base-Base interactions energy: -177.583 where: short stacking energy: -94.134 Base-Backbone interact. energy: -0.144 local terms energy: -108.347340 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -27.053 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: 485 Temperature: 0.950000 Total energy: -297.848007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.848007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.901377 (E_RNA) where: Base-Base interactions energy: -181.203 where: short stacking energy: -106.990 Base-Backbone interact. energy: -0.405 local terms energy: -116.293305 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -33.202 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: 10 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -287.926613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.926613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.995667 (E_RNA) where: Base-Base interactions energy: -187.163 where: short stacking energy: -97.525 Base-Backbone interact. energy: 0.176 local terms energy: -101.008059 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -20.134 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -27.626 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: 4, replica: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -248.095071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.095071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.105475 (E_RNA) where: Base-Base interactions energy: -157.824 where: short stacking energy: -78.001 Base-Backbone interact. energy: -0.462 local terms energy: -89.819511 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -16.984 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: 9 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -190.656824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.656824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.675056 (E_RNA) where: Base-Base interactions energy: -103.073 where: short stacking energy: -59.361 Base-Backbone interact. energy: -0.050 local terms energy: -87.552163 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -12.045 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: 1 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -249.743553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.743553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.843778 (E_RNA) where: Base-Base interactions energy: -148.491 where: short stacking energy: -80.132 Base-Backbone interact. energy: -0.183 local terms energy: -101.169600 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -19.953 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: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -183.497830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.497830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.572561 (E_RNA) where: Base-Base interactions energy: -103.410 where: short stacking energy: -68.313 Base-Backbone interact. energy: -0.117 local terms energy: -80.045478 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -5.178 tors. eta vs tors. theta energy: -13.625 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: 8, replica: 3 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -146.995593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.995593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.995593 (E_RNA) where: Base-Base interactions energy: -80.763 where: short stacking energy: -45.336 Base-Backbone interact. energy: -0.173 local terms energy: -66.059594 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -6.029 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: 9, replica: 6 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -146.462867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.462867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.546874 (E_RNA) where: Base-Base interactions energy: -71.567 where: short stacking energy: -33.699 Base-Backbone interact. energy: 0.524 local terms energy: -75.504000 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -14.328 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -4.095 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: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -139.464110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.464110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.489761 (E_RNA) where: Base-Base interactions energy: -69.387 where: short stacking energy: -28.344 Base-Backbone interact. energy: -0.507 local terms energy: -69.596087 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: 2.780 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: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -291.955690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.955690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.957729 (E_RNA) where: Base-Base interactions energy: -179.577 where: short stacking energy: -99.810 Base-Backbone interact. energy: -0.115 local terms energy: -112.265902 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -29.387 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: 5 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -271.075226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.075226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.075226 (E_RNA) where: Base-Base interactions energy: -168.775 where: short stacking energy: -91.610 Base-Backbone interact. energy: -0.046 local terms energy: -102.255079 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -23.410 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: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -268.273434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.273434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.479010 (E_RNA) where: Base-Base interactions energy: -169.112 where: short stacking energy: -88.285 Base-Backbone interact. energy: -0.383 local terms energy: -98.984499 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -27.779 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: 2 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -263.528287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.528287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.528287 (E_RNA) where: Base-Base interactions energy: -166.217 where: short stacking energy: -87.219 Base-Backbone interact. energy: -0.900 local terms energy: -96.410982 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -26.415 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: 5, replica: 1 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -255.954002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.954002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.954002 (E_RNA) where: Base-Base interactions energy: -163.579 where: short stacking energy: -89.708 Base-Backbone interact. energy: -0.131 local terms energy: -92.243287 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -23.279 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: 6, replica: 9 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -171.434912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.434912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.813251 (E_RNA) where: Base-Base interactions energy: -88.612 where: short stacking energy: -53.374 Base-Backbone interact. energy: -0.177 local terms energy: -83.024907 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -11.071 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: 7, replica: 3 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -163.228948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.228948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.278013 (E_RNA) where: Base-Base interactions energy: -86.953 where: short stacking energy: -47.156 Base-Backbone interact. energy: -0.328 local terms energy: -75.997078 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -9.322 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: 4 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -143.798198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.798198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.827635 (E_RNA) where: Base-Base interactions energy: -76.073 where: short stacking energy: -41.454 Base-Backbone interact. energy: -0.513 local terms energy: -67.240931 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -1.268 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: 8 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -142.388586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.388586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.388586 (E_RNA) where: Base-Base interactions energy: -73.872 where: short stacking energy: -43.335 Base-Backbone interact. energy: 1.004 local terms energy: -69.520412 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -0.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -136.925205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.925205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.950709 (E_RNA) where: Base-Base interactions energy: -79.085 where: short stacking energy: -48.269 Base-Backbone interact. energy: -0.375 local terms energy: -57.491087 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -3.043 tors. eta vs tors. theta energy: -5.892 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: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -304.985157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.985157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.009742 (E_RNA) where: Base-Base interactions energy: -185.194 where: short stacking energy: -106.112 Base-Backbone interact. energy: -0.006 local terms energy: -119.810616 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -32.779 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: 10 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -271.775738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.775738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.894562 (E_RNA) where: Base-Base interactions energy: -169.830 where: short stacking energy: -88.861 Base-Backbone interact. energy: -0.235 local terms energy: -101.830400 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -26.035 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: 3, replica: 5 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -264.990625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.990625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.011856 (E_RNA) where: Base-Base interactions energy: -170.295 where: short stacking energy: -91.471 Base-Backbone interact. energy: -0.080 local terms energy: -94.636964 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -21.722 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: 487 Temperature: 1.050000 Total energy: -259.979882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.979882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.368612 (E_RNA) where: Base-Base interactions energy: -159.427 where: short stacking energy: -83.072 Base-Backbone interact. energy: -0.203 local terms energy: -100.739089 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -25.467 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: 5, replica: 1 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -248.937944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.937944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.937944 (E_RNA) where: Base-Base interactions energy: -156.543 where: short stacking energy: -82.517 Base-Backbone interact. energy: -0.065 local terms energy: -92.330198 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -22.189 Dist. restrs. and SS energy: 0.000 (S_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: 487 Temperature: 1.150000 Total energy: -166.450204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.450204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.453949 (E_RNA) where: Base-Base interactions energy: -92.714 where: short stacking energy: -54.570 Base-Backbone interact. energy: -0.393 local terms energy: -73.347294 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -8.162 tors. eta vs tors. theta energy: -11.926 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: 9 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -164.559072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.559072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.618522 (E_RNA) where: Base-Base interactions energy: -87.136 where: short stacking energy: -53.540 Base-Backbone interact. energy: 1.893 local terms energy: -79.375799 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -7.867 tors. eta vs tors. theta energy: -8.692 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: 4 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -160.836515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.836515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.836515 (E_RNA) where: Base-Base interactions energy: -77.841 where: short stacking energy: -55.662 Base-Backbone interact. energy: -0.361 local terms energy: -82.634141 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -13.557 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -146.969383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.969383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.969383 (E_RNA) where: Base-Base interactions energy: -81.122 where: short stacking energy: -48.298 Base-Backbone interact. energy: 3.002 local terms energy: -68.849522 where: bonds (distance) C4'-P energy: -5.972 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -14.744 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: 10, replica: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -130.361240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.361240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.679672 (E_RNA) where: Base-Base interactions energy: -67.467 where: short stacking energy: -35.366 Base-Backbone interact. energy: 3.758 local terms energy: -66.970886 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -5.675 tors. eta vs tors. theta energy: 1.984 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -295.561089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.561089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.561089 (E_RNA) where: Base-Base interactions energy: -183.292 where: short stacking energy: -97.721 Base-Backbone interact. energy: -0.007 local terms energy: -112.261906 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -29.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -262.767571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.767571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.842127 (E_RNA) where: Base-Base interactions energy: -156.512 where: short stacking energy: -87.134 Base-Backbone interact. energy: -0.162 local terms energy: -106.168137 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -24.007 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: 3, replica: 2 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -267.840597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.840597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.840597 (E_RNA) where: Base-Base interactions energy: -165.462 where: short stacking energy: -85.209 Base-Backbone interact. energy: 0.463 local terms energy: -102.841752 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -20.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -260.978876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.978876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.115539 (E_RNA) where: Base-Base interactions energy: -155.861 where: short stacking energy: -85.754 Base-Backbone interact. energy: -0.132 local terms energy: -105.122865 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -24.934 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: 5, replica: 1 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -243.500960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.500960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.526947 (E_RNA) where: Base-Base interactions energy: -147.742 where: short stacking energy: -77.887 Base-Backbone interact. energy: -0.067 local terms energy: -95.718291 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -23.375 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: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -166.897764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.897764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.959414 (E_RNA) where: Base-Base interactions energy: -87.880 where: short stacking energy: -59.851 Base-Backbone interact. energy: -0.272 local terms energy: -78.807297 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -10.227 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: 7, replica: 4 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -141.657043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.657043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.710869 (E_RNA) where: Base-Base interactions energy: -70.363 where: short stacking energy: -46.309 Base-Backbone interact. energy: -0.217 local terms energy: -71.130335 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -13.823 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -6.520 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: 9 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -147.815957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.815957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.951562 (E_RNA) where: Base-Base interactions energy: -85.233 where: short stacking energy: -50.941 Base-Backbone interact. energy: -0.196 local terms energy: -62.522454 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -14.784 flat angles P-C4'-P energy: -5.911 tors. eta vs tors. theta energy: -8.983 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: 8 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -150.014020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.014020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.014020 (E_RNA) where: Base-Base interactions energy: -72.854 where: short stacking energy: -45.201 Base-Backbone interact. energy: 3.384 local terms energy: -80.544014 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -1.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -124.702785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.702785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.889242 (E_RNA) where: Base-Base interactions energy: -80.166 where: short stacking energy: -32.015 Base-Backbone interact. energy: -0.284 local terms energy: -44.439906 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -4.829 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: 2.522 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: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -297.096167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.096167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.181445 (E_RNA) where: Base-Base interactions energy: -180.360 where: short stacking energy: -105.977 Base-Backbone interact. energy: -0.594 local terms energy: -116.228186 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -31.377 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: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -276.235261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.235261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.267955 (E_RNA) where: Base-Base interactions energy: -167.575 where: short stacking energy: -87.723 Base-Backbone interact. energy: -0.036 local terms energy: -108.656802 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -25.601 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: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -273.787990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.787990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.850691 (E_RNA) where: Base-Base interactions energy: -173.407 where: short stacking energy: -88.449 Base-Backbone interact. energy: -0.003 local terms energy: -100.441052 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -14.421 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -23.131 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: 489 Temperature: 1.050000 Total energy: -247.703455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.703455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.711857 (E_RNA) where: Base-Base interactions energy: -148.418 where: short stacking energy: -70.657 Base-Backbone interact. energy: -0.043 local terms energy: -99.251554 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -20.399 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: 489 Temperature: 1.100000 Total energy: -257.421112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.421112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.631828 (E_RNA) where: Base-Base interactions energy: -163.267 where: short stacking energy: -85.039 Base-Backbone interact. energy: -0.046 local terms energy: -94.319311 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: -27.915 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: 6, replica: 3 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -176.868021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.868021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.913322 (E_RNA) where: Base-Base interactions energy: -87.951 where: short stacking energy: -57.291 Base-Backbone interact. energy: -0.136 local terms energy: -88.825996 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -10.507 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: 4 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -164.178807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.178807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.231931 (E_RNA) where: Base-Base interactions energy: -80.493 where: short stacking energy: -57.700 Base-Backbone interact. energy: -0.168 local terms energy: -83.570314 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -12.891 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: 9 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -149.740481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.740481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.846218 (E_RNA) where: Base-Base interactions energy: -79.746 where: short stacking energy: -45.386 Base-Backbone interact. energy: -0.281 local terms energy: -69.818992 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -2.623 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: 9, replica: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -142.318481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.318481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.839667 (E_RNA) where: Base-Base interactions energy: -69.715 where: short stacking energy: -37.623 Base-Backbone interact. energy: -0.329 local terms energy: -72.795838 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -14.000 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -4.664 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: 10, replica: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -132.221352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.221352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.233967 (E_RNA) where: Base-Base interactions energy: -63.819 where: short stacking energy: -34.662 Base-Backbone interact. energy: 0.226 local terms energy: -68.640422 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -15.250 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -2.599 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: 2 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -277.709679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.709679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.786305 (E_RNA) where: Base-Base interactions energy: -170.432 where: short stacking energy: -89.502 Base-Backbone interact. energy: -0.069 local terms energy: -107.284964 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -24.732 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: 2, replica: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -285.948476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.948476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.948476 (E_RNA) where: Base-Base interactions energy: -174.708 where: short stacking energy: -103.131 Base-Backbone interact. energy: -0.002 local terms energy: -111.238264 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -28.809 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: 3, replica: 10 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -278.058374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.058374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.080959 (E_RNA) where: Base-Base interactions energy: -183.261 where: short stacking energy: -103.069 Base-Backbone interact. energy: -0.010 local terms energy: -94.809443 where: bonds (distance) C4'-P energy: -10.707 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -26.538 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: 490 Temperature: 1.050000 Total energy: -261.146029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.146029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.208715 (E_RNA) where: Base-Base interactions energy: -155.328 where: short stacking energy: -83.790 Base-Backbone interact. energy: -0.055 local terms energy: -105.825709 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -23.613 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: 490 Temperature: 1.100000 Total energy: -266.146937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.146937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.204775 (E_RNA) where: Base-Base interactions energy: -165.482 where: short stacking energy: -91.798 Base-Backbone interact. energy: -0.036 local terms energy: -100.687006 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -27.171 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: 490 Temperature: 1.150000 Total energy: -183.356714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.356714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.356714 (E_RNA) where: Base-Base interactions energy: -103.854 where: short stacking energy: -57.587 Base-Backbone interact. energy: -0.473 local terms energy: -79.029645 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -12.617 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: 4 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -154.440227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.440227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.481811 (E_RNA) where: Base-Base interactions energy: -71.737 where: short stacking energy: -43.258 Base-Backbone interact. energy: -0.111 local terms energy: -82.633615 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -10.574 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: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -149.525113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.525113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.737547 (E_RNA) where: Base-Base interactions energy: -76.081 where: short stacking energy: -45.633 Base-Backbone interact. energy: -0.065 local terms energy: -73.590880 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -10.467 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: 9, replica: 6 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -138.161803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.161803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.161803 (E_RNA) where: Base-Base interactions energy: -69.523 where: short stacking energy: -38.790 Base-Backbone interact. energy: -0.269 local terms energy: -68.370280 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -11.300 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -3.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -150.112043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.112043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.318456 (E_RNA) where: Base-Base interactions energy: -66.761 where: short stacking energy: -44.654 Base-Backbone interact. energy: -0.329 local terms energy: -83.229019 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -11.080 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: 2 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -292.819998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.819998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.819998 (E_RNA) where: Base-Base interactions energy: -183.857 where: short stacking energy: -105.518 Base-Backbone interact. energy: -0.161 local terms energy: -108.802332 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -27.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -292.465029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.465029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.465029 (E_RNA) where: Base-Base interactions energy: -182.809 where: short stacking energy: -106.889 Base-Backbone interact. energy: -0.025 local terms energy: -109.630707 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -28.910 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: 3, replica: 10 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -277.630398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.630398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.676737 (E_RNA) where: Base-Base interactions energy: -174.085 where: short stacking energy: -95.939 Base-Backbone interact. energy: -0.036 local terms energy: -103.555670 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -26.427 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: 1 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -258.528700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.528700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.619425 (E_RNA) where: Base-Base interactions energy: -157.999 where: short stacking energy: -90.008 Base-Backbone interact. energy: -0.123 local terms energy: -100.497605 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -22.312 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: 5, replica: 5 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -241.397200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.397200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.652413 (E_RNA) where: Base-Base interactions energy: -156.441 where: short stacking energy: -79.784 Base-Backbone interact. energy: -0.084 local terms energy: -85.127492 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -18.494 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: 6, replica: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -183.369659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.369659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.377713 (E_RNA) where: Base-Base interactions energy: -106.747 where: short stacking energy: -64.383 Base-Backbone interact. energy: 0.204 local terms energy: -76.834381 where: bonds (distance) C4'-P energy: -13.221 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -15.453 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -16.944 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: 4 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -145.643145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.643145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.643145 (E_RNA) where: Base-Base interactions energy: -73.114 where: short stacking energy: -44.834 Base-Backbone interact. energy: -0.674 local terms energy: -71.855089 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -2.287 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: 8, replica: 9 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -146.984876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.984876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.549566 (E_RNA) where: Base-Base interactions energy: -71.189 where: short stacking energy: -41.227 Base-Backbone interact. energy: 0.460 local terms energy: -76.821145 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -7.177 tors. eta vs tors. theta energy: -7.751 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. 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: -132.753168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.753168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.886252 (E_RNA) where: Base-Base interactions energy: -66.112 where: short stacking energy: -43.877 Base-Backbone interact. energy: -0.354 local terms energy: -66.420023 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: -5.890 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: 10, replica: 8 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -161.662070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.662070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.672056 (E_RNA) where: Base-Base interactions energy: -94.641 where: short stacking energy: -56.832 Base-Backbone interact. energy: -0.212 local terms energy: -66.818448 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -12.215 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -9.117 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: 2 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -291.436493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.436493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.466330 (E_RNA) where: Base-Base interactions energy: -185.053 where: short stacking energy: -104.522 Base-Backbone interact. energy: -0.131 local terms energy: -106.282912 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -29.159 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: 7 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -293.017326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.017326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.054579 (E_RNA) where: Base-Base interactions energy: -183.902 where: short stacking energy: -101.991 Base-Backbone interact. energy: -0.008 local terms energy: -109.144203 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -29.219 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: 10 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -279.435462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.435462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.435462 (E_RNA) where: Base-Base interactions energy: -176.483 where: short stacking energy: -91.977 Base-Backbone interact. energy: 0.251 local terms energy: -103.202781 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -26.282 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: 4, replica: 1 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -256.755987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.755987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.759805 (E_RNA) where: Base-Base interactions energy: -155.361 where: short stacking energy: -76.999 Base-Backbone interact. energy: -0.029 local terms energy: -101.369434 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -26.329 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: 5 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -240.671823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.671823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.761046 (E_RNA) where: Base-Base interactions energy: -143.311 where: short stacking energy: -76.341 Base-Backbone interact. energy: -0.166 local terms energy: -97.283751 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -19.854 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: 3 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -170.204024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.204024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.204739 (E_RNA) where: Base-Base interactions energy: -86.930 where: short stacking energy: -54.615 Base-Backbone interact. energy: -0.107 local terms energy: -83.168131 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -18.097 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: 9 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -170.461969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.461969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.461969 (E_RNA) where: Base-Base interactions energy: -96.866 where: short stacking energy: -51.430 Base-Backbone interact. energy: -0.264 local terms energy: -73.332539 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -13.436 flat angles P-C4'-P energy: -8.384 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: 8, replica: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -149.193889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.193889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.218096 (E_RNA) where: Base-Base interactions energy: -78.933 where: short stacking energy: -53.802 Base-Backbone interact. energy: 0.548 local terms energy: -70.833859 where: bonds (distance) C4'-P energy: -13.876 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -2.970 tors. eta vs tors. theta energy: -11.473 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: 9, replica: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -151.025556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.025556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.087851 (E_RNA) where: Base-Base interactions energy: -77.311 where: short stacking energy: -52.412 Base-Backbone interact. energy: -0.432 local terms energy: -73.344201 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -11.105 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: 6 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -135.853698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.853698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.889896 (E_RNA) where: Base-Base interactions energy: -64.506 where: short stacking energy: -34.380 Base-Backbone interact. energy: -0.046 local terms energy: -71.338523 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -0.151 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: 2 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -296.216650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.216650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.400725 (E_RNA) where: Base-Base interactions energy: -183.315 where: short stacking energy: -105.919 Base-Backbone interact. energy: -0.014 local terms energy: -113.071988 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -32.999 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: 2, replica: 10 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -289.478206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.478206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.478206 (E_RNA) where: Base-Base interactions energy: -178.633 where: short stacking energy: -90.911 Base-Backbone interact. energy: -0.030 local terms energy: -110.815421 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -27.537 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: 7 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -272.438561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.438561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.438561 (E_RNA) where: Base-Base interactions energy: -172.575 where: short stacking energy: -100.485 Base-Backbone interact. energy: -0.018 local terms energy: -99.845990 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -27.898 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: 4, replica: 1 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -261.092611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.092611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.092611 (E_RNA) where: Base-Base interactions energy: -160.664 where: short stacking energy: -76.203 Base-Backbone interact. energy: 0.168 local terms energy: -100.596878 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -23.782 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: 5 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -249.840916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.840916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.840916 (E_RNA) where: Base-Base interactions energy: -156.375 where: short stacking energy: -76.522 Base-Backbone interact. energy: -0.034 local terms energy: -93.431753 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -24.994 Dist. restrs. and SS energy: 0.000 (S_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: 493 Temperature: 1.150000 Total energy: -188.394661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.394661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.394661 (E_RNA) where: Base-Base interactions energy: -108.069 where: short stacking energy: -76.598 Base-Backbone interact. energy: -0.067 local terms energy: -80.258019 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -9.816 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: 7, replica: 9 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -170.053046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.053046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.087903 (E_RNA) where: Base-Base interactions energy: -94.149 where: short stacking energy: -54.914 Base-Backbone interact. energy: 0.661 local terms energy: -76.599379 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -10.204 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: 8 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -168.733666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.733666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.805780 (E_RNA) where: Base-Base interactions energy: -88.336 where: short stacking energy: -50.585 Base-Backbone interact. energy: -0.159 local terms energy: -80.310651 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -6.977 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: 4 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -153.048053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.048053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.257909 (E_RNA) where: Base-Base interactions energy: -80.269 where: short stacking energy: -47.678 Base-Backbone interact. energy: -0.122 local terms energy: -72.866665 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -7.389 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: 6 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -137.080008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.080008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.080497 (E_RNA) where: Base-Base interactions energy: -67.711 where: short stacking energy: -38.705 Base-Backbone interact. energy: -0.062 local terms energy: -69.307051 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -6.265 tors. eta vs tors. theta energy: -7.436 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: 1, replica: 10 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -292.548046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.548046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.548046 (E_RNA) where: Base-Base interactions energy: -181.487 where: short stacking energy: -93.364 Base-Backbone interact. energy: -0.440 local terms energy: -110.620913 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -28.168 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: 2, replica: 2 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -283.107373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.107373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.107373 (E_RNA) where: Base-Base interactions energy: -184.214 where: short stacking energy: -97.051 Base-Backbone interact. energy: -0.059 local terms energy: -98.834456 where: bonds (distance) C4'-P energy: -13.263 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -27.219 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: 3, replica: 7 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -273.576036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.576036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.576036 (E_RNA) where: Base-Base interactions energy: -171.063 where: short stacking energy: -86.749 Base-Backbone interact. energy: -0.094 local terms energy: -102.418489 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -25.901 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: 4, replica: 1 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -263.214347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.214347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.327945 (E_RNA) where: Base-Base interactions energy: -162.238 where: short stacking energy: -91.898 Base-Backbone interact. energy: -0.146 local terms energy: -100.943681 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -28.568 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: 5, replica: 5 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -251.791139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.791139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.964086 (E_RNA) where: Base-Base interactions energy: -158.403 where: short stacking energy: -89.974 Base-Backbone interact. energy: 0.263 local terms energy: -93.823659 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -24.859 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: 6, replica: 3 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -155.213438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.213438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.274107 (E_RNA) where: Base-Base interactions energy: -84.240 where: short stacking energy: -55.970 Base-Backbone interact. energy: -0.301 local terms energy: -70.733101 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -9.755 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: 494 Temperature: 1.200000 Total energy: -164.547826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.547826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.702420 (E_RNA) where: Base-Base interactions energy: -86.154 where: short stacking energy: -48.727 Base-Backbone interact. energy: 0.757 local terms energy: -79.304571 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -9.033 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: 8, replica: 9 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -168.236981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.236981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.271956 (E_RNA) where: Base-Base interactions energy: -96.612 where: short stacking energy: -59.231 Base-Backbone interact. energy: -0.552 local terms energy: -71.108042 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -15.060 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -8.309 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: 6 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -146.856389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.856389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.856389 (E_RNA) where: Base-Base interactions energy: -77.811 where: short stacking energy: -42.426 Base-Backbone interact. energy: -0.577 local terms energy: -68.468489 where: bonds (distance) C4'-P energy: -12.975 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -6.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -157.136002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.136002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.180611 (E_RNA) where: Base-Base interactions energy: -90.003 where: short stacking energy: -47.853 Base-Backbone interact. energy: -0.018 local terms energy: -67.160288 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -4.514 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: 10 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -286.632473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.632473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.649688 (E_RNA) where: Base-Base interactions energy: -176.651 where: short stacking energy: -91.522 Base-Backbone interact. energy: -0.101 local terms energy: -109.897129 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -28.196 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: 495 Temperature: 0.950000 Total energy: -275.715127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.715127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.762521 (E_RNA) where: Base-Base interactions energy: -165.747 where: short stacking energy: -90.865 Base-Backbone interact. energy: -0.123 local terms energy: -109.892117 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -27.748 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: 2 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -274.650495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.650495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.650495 (E_RNA) where: Base-Base interactions energy: -175.122 where: short stacking energy: -103.379 Base-Backbone interact. energy: -0.027 local terms energy: -99.501362 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -28.909 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: 4, replica: 5 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -254.881262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.881262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.881262 (E_RNA) where: Base-Base interactions energy: -154.519 where: short stacking energy: -82.773 Base-Backbone interact. energy: 0.787 local terms energy: -101.148781 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -26.434 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: 5, replica: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -248.988141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.988141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.988141 (E_RNA) where: Base-Base interactions energy: -148.665 where: short stacking energy: -81.026 Base-Backbone interact. energy: -0.030 local terms energy: -100.293500 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -25.792 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: 6, replica: 8 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -172.427137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.427137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.430489 (E_RNA) where: Base-Base interactions energy: -88.382 where: short stacking energy: -56.731 Base-Backbone interact. energy: -0.170 local terms energy: -83.878664 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -14.649 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: 3 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -181.709799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.709799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.746996 (E_RNA) where: Base-Base interactions energy: -101.309 where: short stacking energy: -57.222 Base-Backbone interact. energy: -0.600 local terms energy: -79.838617 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -13.138 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -15.895 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: 6 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -157.062069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.062069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.300739 (E_RNA) where: Base-Base interactions energy: -76.869 where: short stacking energy: -45.816 Base-Backbone interact. energy: -0.304 local terms energy: -80.127497 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -10.986 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: 9 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -143.458120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.458120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.546019 (E_RNA) where: Base-Base interactions energy: -74.889 where: short stacking energy: -47.295 Base-Backbone interact. energy: 2.722 local terms energy: -71.379143 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -4.053 tors. eta vs tors. theta energy: -8.793 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: 4 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -130.817380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.817380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.817380 (E_RNA) where: Base-Base interactions energy: -67.070 where: short stacking energy: -41.069 Base-Backbone interact. energy: -0.263 local terms energy: -63.484035 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -8.163 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -6.985 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -295.248101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.248101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.260287 (E_RNA) where: Base-Base interactions energy: -185.911 where: short stacking energy: -111.443 Base-Backbone interact. energy: -0.010 local terms energy: -109.338979 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -30.003 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: 496 Temperature: 0.950000 Total energy: -282.008151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.008151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.008151 (E_RNA) where: Base-Base interactions energy: -181.438 where: short stacking energy: -103.604 Base-Backbone interact. energy: -0.243 local terms energy: -100.327857 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -29.922 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: 3, replica: 5 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -260.297737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.297737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.313000 (E_RNA) where: Base-Base interactions energy: -159.507 where: short stacking energy: -86.836 Base-Backbone interact. energy: -0.142 local terms energy: -100.663930 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -21.265 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: 2 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -257.283261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.283261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.453222 (E_RNA) where: Base-Base interactions energy: -161.247 where: short stacking energy: -90.945 Base-Backbone interact. energy: -0.090 local terms energy: -96.115879 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -22.856 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: 5, replica: 1 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -254.266380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.266380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.266380 (E_RNA) where: Base-Base interactions energy: -157.427 where: short stacking energy: -83.313 Base-Backbone interact. energy: -0.060 local terms energy: -96.780219 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -17.232 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: 6, replica: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -173.655897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.655897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.655897 (E_RNA) where: Base-Base interactions energy: -92.678 where: short stacking energy: -48.256 Base-Backbone interact. energy: -0.108 local terms energy: -80.869095 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -11.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -157.468959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.468959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.468959 (E_RNA) where: Base-Base interactions energy: -85.500 where: short stacking energy: -54.186 Base-Backbone interact. energy: 0.595 local terms energy: -72.564502 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -14.031 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -10.565 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: 8, replica: 3 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -157.464464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.464464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.526158 (E_RNA) where: Base-Base interactions energy: -98.805 where: short stacking energy: -52.755 Base-Backbone interact. energy: -1.052 local terms energy: -57.668987 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -9.628 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -7.369 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: 4 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -155.714195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.714195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.764115 (E_RNA) where: Base-Base interactions energy: -82.626 where: short stacking energy: -52.021 Base-Backbone interact. energy: -0.085 local terms energy: -73.052621 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -7.361 tors. eta vs tors. theta energy: -14.020 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: 496 Temperature: 1.350000 Total energy: -140.782135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.782135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.782135 (E_RNA) where: Base-Base interactions energy: -79.298 where: short stacking energy: -44.081 Base-Backbone interact. energy: -0.158 local terms energy: -61.325957 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -5.204 tors. eta vs tors. theta energy: -3.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -300.302603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.302603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.302603 (E_RNA) where: Base-Base interactions energy: -188.512 where: short stacking energy: -101.448 Base-Backbone interact. energy: -0.002 local terms energy: -111.788426 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -29.876 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: 2, replica: 7 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -286.747143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.747143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.763379 (E_RNA) where: Base-Base interactions energy: -174.512 where: short stacking energy: -93.967 Base-Backbone interact. energy: -0.099 local terms energy: -112.152377 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -24.973 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: 497 Temperature: 1.000000 Total energy: -287.410913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.410913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.410913 (E_RNA) where: Base-Base interactions energy: -179.289 where: short stacking energy: -107.182 Base-Backbone interact. energy: -0.050 local terms energy: -108.072021 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -26.544 Dist. restrs. and SS energy: 0.000 (S_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: 497 Temperature: 1.050000 Total energy: -270.075851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.075851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.075851 (E_RNA) where: Base-Base interactions energy: -169.163 where: short stacking energy: -94.838 Base-Backbone interact. energy: -0.002 local terms energy: -100.911140 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -29.480 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: 5, replica: 1 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -254.784270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.784270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.137060 (E_RNA) where: Base-Base interactions energy: -151.909 where: short stacking energy: -82.922 Base-Backbone interact. energy: -0.041 local terms energy: -103.186249 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -26.236 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: 6, replica: 8 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -174.455114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.455114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.459986 (E_RNA) where: Base-Base interactions energy: -99.974 where: short stacking energy: -61.538 Base-Backbone interact. energy: -0.096 local terms energy: -74.389857 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -6.636 tors. eta vs tors. theta energy: -10.144 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: 497 Temperature: 1.200000 Total energy: -169.868291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.868291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.897534 (E_RNA) where: Base-Base interactions energy: -93.330 where: short stacking energy: -48.670 Base-Backbone interact. energy: 0.281 local terms energy: -76.849383 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -9.245 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: 3 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -159.692561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.692561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.692561 (E_RNA) where: Base-Base interactions energy: -79.857 where: short stacking energy: -50.633 Base-Backbone interact. energy: -0.289 local terms energy: -79.546380 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -13.605 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -11.761 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: 9, replica: 4 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -146.378700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.378700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.408488 (E_RNA) where: Base-Base interactions energy: -74.144 where: short stacking energy: -37.192 Base-Backbone interact. energy: -0.760 local terms energy: -71.504570 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: -6.223 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: 497 Temperature: 1.350000 Total energy: -147.026875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.026875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.043190 (E_RNA) where: Base-Base interactions energy: -71.025 where: short stacking energy: -38.277 Base-Backbone interact. energy: -0.098 local terms energy: -75.920372 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -13.973 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -8.713 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: 7 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -295.257307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.257307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.273831 (E_RNA) where: Base-Base interactions energy: -186.835 where: short stacking energy: -102.125 Base-Backbone interact. energy: -0.187 local terms energy: -108.251885 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -28.256 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: 10 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -271.719443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.719443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.733003 (E_RNA) where: Base-Base interactions energy: -164.736 where: short stacking energy: -92.556 Base-Backbone interact. energy: -0.104 local terms energy: -106.893025 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -24.407 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: 498 Temperature: 1.000000 Total energy: -279.695864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.695864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.726049 (E_RNA) where: Base-Base interactions energy: -172.977 where: short stacking energy: -97.593 Base-Backbone interact. energy: -0.097 local terms energy: -106.651307 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -28.016 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: 5 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -255.445361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.445361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.448706 (E_RNA) where: Base-Base interactions energy: -156.632 where: short stacking energy: -83.920 Base-Backbone interact. energy: -0.066 local terms energy: -98.750869 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -24.531 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: 1 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -256.295405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.295405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.799417 (E_RNA) where: Base-Base interactions energy: -166.831 where: short stacking energy: -82.460 Base-Backbone interact. energy: -0.029 local terms energy: -89.938544 where: bonds (distance) C4'-P energy: -13.169 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -24.405 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: 6, replica: 8 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -170.087820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.087820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.112467 (E_RNA) where: Base-Base interactions energy: -88.965 where: short stacking energy: -52.703 Base-Backbone interact. energy: -0.311 local terms energy: -80.835690 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -11.871 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: 3 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -162.827151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.827151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.827151 (E_RNA) where: Base-Base interactions energy: -83.525 where: short stacking energy: -38.871 Base-Backbone interact. energy: -0.235 local terms energy: -79.067765 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -14.514 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -9.976 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: 8, replica: 6 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -162.541763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.541763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.541763 (E_RNA) where: Base-Base interactions energy: -88.230 where: short stacking energy: -50.232 Base-Backbone interact. energy: -0.034 local terms energy: -74.277964 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -15.689 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -10.090 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: 9, replica: 4 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -139.916970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.916970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.916970 (E_RNA) where: Base-Base interactions energy: -71.168 where: short stacking energy: -36.026 Base-Backbone interact. energy: -0.244 local terms energy: -68.504293 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -7.436 tors. eta vs tors. theta energy: -0.460 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: 9 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -134.190184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.190184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.577234 (E_RNA) where: Base-Base interactions energy: -61.968 where: short stacking energy: -40.060 Base-Backbone interact. energy: -0.342 local terms energy: -72.267212 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -13.603 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -7.263 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: 499 Temperature: 0.900000 Total energy: -302.217271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.217271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.217271 (E_RNA) where: Base-Base interactions energy: -186.846 where: short stacking energy: -100.627 Base-Backbone interact. energy: -0.002 local terms energy: -115.369626 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -29.349 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: 2, replica: 2 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -286.225441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.225441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.225441 (E_RNA) where: Base-Base interactions energy: -174.729 where: short stacking energy: -97.725 Base-Backbone interact. energy: -0.044 local terms energy: -111.452256 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -28.085 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: 3, replica: 10 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -268.274699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.274699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.371356 (E_RNA) where: Base-Base interactions energy: -165.898 where: short stacking energy: -93.032 Base-Backbone interact. energy: -0.181 local terms energy: -102.292622 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -23.203 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: 4, replica: 1 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -277.373029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.373029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.373029 (E_RNA) where: Base-Base interactions energy: -173.032 where: short stacking energy: -88.577 Base-Backbone interact. energy: -0.101 local terms energy: -104.240181 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -27.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -258.934614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.934614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.979812 (E_RNA) where: Base-Base interactions energy: -156.754 where: short stacking energy: -81.179 Base-Backbone interact. energy: -0.041 local terms energy: -102.184135 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -25.662 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: 499 Temperature: 1.150000 Total energy: -180.046369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.046369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.075107 (E_RNA) where: Base-Base interactions energy: -95.267 where: short stacking energy: -55.131 Base-Backbone interact. energy: -0.026 local terms energy: -84.782199 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -14.280 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: 499 Temperature: 1.200000 Total energy: -161.724932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.724932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.724932 (E_RNA) where: Base-Base interactions energy: -87.430 where: short stacking energy: -44.173 Base-Backbone interact. energy: -0.282 local terms energy: -74.012455 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -1.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -150.261796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.261796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.468644 (E_RNA) where: Base-Base interactions energy: -74.106 where: short stacking energy: -47.290 Base-Backbone interact. energy: -0.096 local terms energy: -76.267069 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -7.892 tors. eta vs tors. theta energy: -11.630 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: 9, replica: 4 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -158.687134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.687134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.687134 (E_RNA) where: Base-Base interactions energy: -87.072 where: short stacking energy: -52.036 Base-Backbone interact. energy: -0.257 local terms energy: -71.357892 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -8.474 tors. eta vs tors. theta energy: -4.363 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: 10, replica: 9 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -139.416180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.416180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.417584 (E_RNA) where: Base-Base interactions energy: -76.785 where: short stacking energy: -36.383 Base-Backbone interact. energy: -0.208 local terms energy: -62.424189 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -13.488 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -5.963 tors. eta vs tors. theta energy: -4.118 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: 2 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -297.452594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.452594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.452594 (E_RNA) where: Base-Base interactions energy: -184.257 where: short stacking energy: -112.112 Base-Backbone interact. energy: -0.013 local terms energy: -113.182597 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -33.871 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: 2, replica: 7 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -306.615952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.615952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.644435 (E_RNA) where: Base-Base interactions energy: -187.024 where: short stacking energy: -103.720 Base-Backbone interact. energy: 0.367 local terms energy: -119.987828 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -34.226 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: 1 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -278.672436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.672436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.894597 (E_RNA) where: Base-Base interactions energy: -171.138 where: short stacking energy: -95.884 Base-Backbone interact. energy: -0.003 local terms energy: -107.753649 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -26.831 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: 10 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -258.672226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.672226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.672226 (E_RNA) where: Base-Base interactions energy: -166.857 where: short stacking energy: -89.478 Base-Backbone interact. energy: -0.278 local terms energy: -91.537679 where: bonds (distance) C4'-P energy: -11.998 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -20.177 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -268.568149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.568149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.605354 (E_RNA) where: Base-Base interactions energy: -165.259 where: short stacking energy: -94.179 Base-Backbone interact. energy: -0.102 local terms energy: -103.244197 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -28.482 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: 3 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -189.978877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.978877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.978877 (E_RNA) where: Base-Base interactions energy: -106.015 where: short stacking energy: -62.230 Base-Backbone interact. energy: -0.108 local terms energy: -83.856761 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -14.151 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: 6 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -158.383619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.383619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.383619 (E_RNA) where: Base-Base interactions energy: -83.755 where: short stacking energy: -50.053 Base-Backbone interact. energy: -0.165 local terms energy: -74.463709 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -9.605 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: 8, replica: 8 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -153.147144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.147144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.147144 (E_RNA) where: Base-Base interactions energy: -82.714 where: short stacking energy: -53.268 Base-Backbone interact. energy: -0.236 local terms energy: -70.197167 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -10.389 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: 9, replica: 9 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -139.003698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.003698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.003698 (E_RNA) where: Base-Base interactions energy: -75.719 where: short stacking energy: -44.852 Base-Backbone interact. energy: -0.136 local terms energy: -63.149130 where: bonds (distance) C4'-P energy: -9.962 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -11.514 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -8.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -151.786229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.786229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.786229 (E_RNA) where: Base-Base interactions energy: -84.783 where: short stacking energy: -50.544 Base-Backbone interact. energy: 2.043 local terms energy: -69.045765 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -13.841 flat angles P-C4'-P energy: -6.690 tors. eta vs tors. theta energy: -9.565 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: 1, replica: 2 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -296.565877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.565877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.566235 (E_RNA) where: Base-Base interactions energy: -181.881 where: short stacking energy: -107.572 Base-Backbone interact. energy: -0.001 local terms energy: -114.683587 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -31.793 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: 7 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -286.643184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.643184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.674750 (E_RNA) where: Base-Base interactions energy: -179.319 where: short stacking energy: -109.035 Base-Backbone interact. energy: -0.273 local terms energy: -107.082873 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -29.438 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: 501 Temperature: 1.000000 Total energy: -273.198787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.198787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.198787 (E_RNA) where: Base-Base interactions energy: -173.838 where: short stacking energy: -89.577 Base-Backbone interact. energy: -0.065 local terms energy: -99.295621 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -25.183 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: 4, replica: 10 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -263.785965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.785965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.785965 (E_RNA) where: Base-Base interactions energy: -166.853 where: short stacking energy: -90.117 Base-Backbone interact. energy: 0.229 local terms energy: -97.161640 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -14.974 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -23.019 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -259.324057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.324057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.333920 (E_RNA) where: Base-Base interactions energy: -169.773 where: short stacking energy: -92.168 Base-Backbone interact. energy: 0.183 local terms energy: -89.743882 where: bonds (distance) C4'-P energy: -13.276 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -23.651 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: 501 Temperature: 1.150000 Total energy: -181.563086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.563086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.845239 (E_RNA) where: Base-Base interactions energy: -102.832 where: short stacking energy: -58.505 Base-Backbone interact. energy: 0.319 local terms energy: -79.332646 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -9.448 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: 7, replica: 3 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -172.332578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.332578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.378432 (E_RNA) where: Base-Base interactions energy: -95.155 where: short stacking energy: -49.180 Base-Backbone interact. energy: -0.295 local terms energy: -76.927706 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -15.654 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -7.926 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: 8 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -162.136116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.136116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.147008 (E_RNA) where: Base-Base interactions energy: -82.688 where: short stacking energy: -61.654 Base-Backbone interact. energy: -0.108 local terms energy: -79.351092 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -6.517 tors. eta vs tors. theta energy: -13.324 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: 9 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -138.011986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.011986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.012061 (E_RNA) where: Base-Base interactions energy: -79.185 where: short stacking energy: -48.615 Base-Backbone interact. energy: 0.025 local terms energy: -58.851676 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -11.207 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -1.683 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: 10, replica: 4 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -146.846157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.846157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.882171 (E_RNA) where: Base-Base interactions energy: -80.405 where: short stacking energy: -51.459 Base-Backbone interact. energy: -0.095 local terms energy: -66.381440 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -13.360 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -5.396 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) replica 2 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 29775034 moves confirmed later: 36191064 all moves confirmed: 65966098 percent of confirmed moves: 8.245762 current total energy: -263.060497 recalc. total energy: -263.060497 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 22576208 moves confirmed later: 26256230 all moves confirmed: 48832438 percent of confirmed moves: 6.104055 current total energy: -228.719975 recalc. total energy: -228.719975 replica 10 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 27980542 moves confirmed later: 33718087 all moves confirmed: 61698629 percent of confirmed moves: 7.712329 current total energy: -212.454024 recalc. total energy: -212.454024 replica 1 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 26236574 moves confirmed later: 31329308 all moves confirmed: 57565882 percent of confirmed moves: 7.195735 current total energy: -213.505638 recalc. total energy: -213.505638 replica 6 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 25624399 moves confirmed later: 30521896 all moves confirmed: 56146295 percent of confirmed moves: 7.018287 current total energy: -159.229905 recalc. total energy: -159.229905 replica 5 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 23869647 moves confirmed later: 28064040 all moves confirmed: 51933687 percent of confirmed moves: 6.491711 current total energy: -199.641408 recalc. total energy: -199.641408 replica 8 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 27348097 moves confirmed later: 32915301 all moves confirmed: 60263398 percent of confirmed moves: 7.532925 current total energy: -93.687000 recalc. total energy: -93.687000 replica 3 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 21379549 moves confirmed later: 24565803 all moves confirmed: 45945352 percent of confirmed moves: 5.743169 current total energy: -91.959667 recalc. total energy: -91.959667 replica 4 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 31666281 moves confirmed later: 38832706 all moves confirmed: 70498987 percent of confirmed moves: 8.812373 current total energy: -86.977169 recalc. total energy: -86.977169 replica 9 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 25600708 moves confirmed later: 30481607 all moves confirmed: 56082315 percent of confirmed moves: 7.010289 current total energy: -102.259019 recalc. total energy: -102.259019 out arg RESULTS//1/G15.21-50-72893e8f_01 Time of doing 8000000 iterations: 3187.113 seconds