SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.21-50-49fcba43/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.21-50-49fcba43/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/G20.21-50-49fcba43/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.21-50-49fcba43/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/G20.21-50-49fcba43/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.21-50-49fcba43/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/G20.21-50-49fcba43/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.21-50-49fcba43/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/G20.21-50-49fcba43/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.21-50-49fcba43/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/G20.21-50-49fcba43/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.21-50-49fcba43/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/G20.21-50-49fcba43/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.21-50-49fcba43/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/G20.21-50-49fcba43/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.21-50-49fcba43/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/G20.21-50-49fcba43/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.21-50-49fcba43/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/G20.21-50-49fcba43/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G20.21-50-49fcba43/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: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -169.131515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.131515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.376263 (E_RNA) where: Base-Base interactions energy: -90.640 where: short stacking energy: -70.146 Base-Backbone interact. energy: -0.757 local terms energy: -78.978317 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -9.189 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -162.311813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.311813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.793699 (E_RNA) where: Base-Base interactions energy: -87.581 where: short stacking energy: -49.852 Base-Backbone interact. energy: -0.250 local terms energy: -76.962769 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -4.241 Dist. restrs. and SS energy: 2.482 (S_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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -152.708308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.708308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.745344 (E_RNA) where: Base-Base interactions energy: -87.300 where: short stacking energy: -48.510 Base-Backbone interact. energy: 0.898 local terms energy: -66.343835 where: bonds (distance) C4'-P energy: -10.913 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -5.148 tors. eta vs tors. theta energy: -8.914 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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -142.489295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.489295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.527933 (E_RNA) where: Base-Base interactions energy: -84.978 where: short stacking energy: -51.641 Base-Backbone interact. energy: -0.673 local terms energy: -56.876649 where: bonds (distance) C4'-P energy: -10.805 bonds (distance) P-C4' energy: -13.508 flat angles C4'-P-C4' energy: -13.689 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -9.110 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: 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: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -205.023838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.023838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.704560 (E_RNA) where: Base-Base interactions energy: -103.507 where: short stacking energy: -93.354 Base-Backbone interact. energy: -0.305 local terms energy: -102.892585 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -23.646 Dist. restrs. and SS energy: 1.681 (S_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: 4 Temperature: 0.950000 Total energy: -197.956809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.956809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.958931 (E_RNA) where: Base-Base interactions energy: -103.381 where: short stacking energy: -70.952 Base-Backbone interact. energy: 0.743 local terms energy: -95.321165 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -16.657 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: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -176.190993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.190993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.578986 (E_RNA) where: Base-Base interactions energy: -92.095 where: short stacking energy: -77.560 Base-Backbone interact. energy: -0.475 local terms energy: -85.008350 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -9.496 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. 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: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -163.446998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.446998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.446998 (E_RNA) where: Base-Base interactions energy: -86.656 where: short stacking energy: -46.800 Base-Backbone interact. energy: -0.793 local terms energy: -75.998258 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -9.085 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: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -171.357865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.357865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.357865 (E_RNA) where: Base-Base interactions energy: -97.538 where: short stacking energy: -49.684 Base-Backbone interact. energy: -0.479 local terms energy: -73.340344 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -8.781 tors. eta vs tors. theta energy: -8.454 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: 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: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -166.621941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.621941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.642339 (E_RNA) where: Base-Base interactions energy: -87.332 where: short stacking energy: -56.269 Base-Backbone interact. energy: 0.184 local terms energy: -79.494693 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -13.587 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: 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: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -197.510354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.510354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.728987 (E_RNA) where: Base-Base interactions energy: -96.684 where: short stacking energy: -79.481 Base-Backbone interact. energy: -0.208 local terms energy: -100.836674 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -20.117 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: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -187.404703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.404703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.357360 (E_RNA) where: Base-Base interactions energy: -93.572 where: short stacking energy: -59.205 Base-Backbone interact. energy: -0.197 local terms energy: -95.589129 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -14.709 Dist. restrs. and SS energy: 1.953 (S_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: 5 Temperature: 1.000000 Total energy: -194.595760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.595760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.813383 (E_RNA) where: Base-Base interactions energy: -107.338 where: short stacking energy: -59.931 Base-Backbone interact. energy: -0.046 local terms energy: -87.430081 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -11.759 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: 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: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -175.206089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.206089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.206089 (E_RNA) where: Base-Base interactions energy: -96.216 where: short stacking energy: -51.144 Base-Backbone interact. energy: -0.134 local terms energy: -78.855772 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -16.048 Dist. restrs. and SS energy: 0.000 (S_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: 5 Temperature: 1.200000 Total energy: -155.837429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.837429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.944136 (E_RNA) where: Base-Base interactions energy: -83.839 where: short stacking energy: -41.160 Base-Backbone interact. energy: -1.041 local terms energy: -71.063376 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -9.065 tors. eta vs tors. theta energy: -8.390 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: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -140.060542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.060542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.100695 (E_RNA) where: Base-Base interactions energy: -67.815 where: short stacking energy: -39.253 Base-Backbone interact. energy: -0.131 local terms energy: -72.154926 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -8.189 tors. eta vs tors. theta energy: -2.037 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -144.362502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.362502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.615463 (E_RNA) where: Base-Base interactions energy: -75.630 where: short stacking energy: -49.213 Base-Backbone interact. energy: -0.038 local terms energy: -68.947349 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -7.213 tors. eta vs tors. theta energy: -9.153 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: 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: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -217.856031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.856031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.975579 (E_RNA) where: Base-Base interactions energy: -118.225 where: short stacking energy: -83.024 Base-Backbone interact. energy: -0.065 local terms energy: -101.685942 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -19.819 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -185.353710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.353710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.597418 (E_RNA) where: Base-Base interactions energy: -93.544 where: short stacking energy: -73.092 Base-Backbone interact. energy: -0.214 local terms energy: -92.838639 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -8.749 tors. eta vs tors. theta energy: -21.279 Dist. restrs. and SS energy: 1.244 (S_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: 6 Temperature: 1.000000 Total energy: -201.222706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.222706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.222706 (E_RNA) where: Base-Base interactions energy: -106.586 where: short stacking energy: -71.222 Base-Backbone interact. energy: -0.168 local terms energy: -94.468103 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -16.893 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: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -222.927957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.927957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.927957 (E_RNA) where: Base-Base interactions energy: -135.613 where: short stacking energy: -74.583 Base-Backbone interact. energy: 0.295 local terms energy: -87.609924 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -20.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -171.850275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.850275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.883510 (E_RNA) where: Base-Base interactions energy: -79.438 where: short stacking energy: -51.410 Base-Backbone interact. energy: -0.433 local terms energy: -92.012807 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -14.873 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: 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: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -172.006110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.006110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.006110 (E_RNA) where: Base-Base interactions energy: -89.338 where: short stacking energy: -50.168 Base-Backbone interact. energy: -0.111 local terms energy: -82.556612 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -3.071 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: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -153.546685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.546685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.547723 (E_RNA) where: Base-Base interactions energy: -79.112 where: short stacking energy: -48.386 Base-Backbone interact. energy: -0.135 local terms energy: -74.300803 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -4.312 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: 6 Temperature: 1.300000 Total energy: -154.792399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.792399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.822182 (E_RNA) where: Base-Base interactions energy: -76.903 where: short stacking energy: -47.154 Base-Backbone interact. energy: -0.420 local terms energy: -77.498870 where: bonds (distance) C4'-P energy: -10.990 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -9.252 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: 6 Temperature: 1.350000 Total energy: -141.096984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.096984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.306082 (E_RNA) where: Base-Base interactions energy: -75.479 where: short stacking energy: -48.572 Base-Backbone interact. energy: -0.299 local terms energy: -65.528527 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -5.401 tors. eta vs tors. theta energy: -9.252 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -213.204133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.204133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.661342 (E_RNA) where: Base-Base interactions energy: -110.531 where: short stacking energy: -74.763 Base-Backbone interact. energy: -0.117 local terms energy: -103.013612 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -21.553 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: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -209.884469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.884469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.898906 (E_RNA) where: Base-Base interactions energy: -118.842 where: short stacking energy: -83.925 Base-Backbone interact. energy: -0.045 local terms energy: -91.011643 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -16.651 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: 7 Temperature: 1.000000 Total energy: -183.565132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.565132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.286734 (E_RNA) where: Base-Base interactions energy: -93.137 where: short stacking energy: -78.862 Base-Backbone interact. energy: -0.097 local terms energy: -92.053015 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -20.763 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -245.771089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.771089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.122926 (E_RNA) where: Base-Base interactions energy: -160.446 where: short stacking energy: -90.533 Base-Backbone interact. energy: -0.106 local terms energy: -85.571147 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -9.914 tors. eta vs tors. theta energy: -20.161 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -181.778256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.778256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.778256 (E_RNA) where: Base-Base interactions energy: -98.925 where: short stacking energy: -62.527 Base-Backbone interact. energy: 0.455 local terms energy: -83.307889 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -15.300 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: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -167.363106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.363106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.727549 (E_RNA) where: Base-Base interactions energy: -87.245 where: short stacking energy: -62.111 Base-Backbone interact. energy: 0.225 local terms energy: -80.707151 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -14.968 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -11.603 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -153.020421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.020421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.021727 (E_RNA) where: Base-Base interactions energy: -82.957 where: short stacking energy: -52.915 Base-Backbone interact. energy: -0.236 local terms energy: -69.828265 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -7.721 tors. eta vs tors. theta energy: -5.577 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: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -130.365310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.365310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.365310 (E_RNA) where: Base-Base interactions energy: -61.033 where: short stacking energy: -35.375 Base-Backbone interact. energy: -0.043 local terms energy: -69.289847 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -8.284 tors. eta vs tors. theta energy: -0.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -144.759345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.759345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.941746 (E_RNA) where: Base-Base interactions energy: -72.203 where: short stacking energy: -41.071 Base-Backbone interact. energy: -0.232 local terms energy: -72.506513 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -7.982 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: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -239.180007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.180007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.245645 (E_RNA) where: Base-Base interactions energy: -133.939 where: short stacking energy: -83.691 Base-Backbone interact. energy: -0.066 local terms energy: -105.240197 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -22.552 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -199.810230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.810230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.348934 (E_RNA) where: Base-Base interactions energy: -112.478 where: short stacking energy: -81.310 Base-Backbone interact. energy: -0.079 local terms energy: -90.791828 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -16.116 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -205.997103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.997103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.042368 (E_RNA) where: Base-Base interactions energy: -116.198 where: short stacking energy: -59.384 Base-Backbone interact. energy: 5.345 local terms energy: -95.189226 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -14.084 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: 8 Temperature: 1.050000 Total energy: -168.510640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.510640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.002326 (E_RNA) where: Base-Base interactions energy: -79.636 where: short stacking energy: -58.593 Base-Backbone interact. energy: 0.437 local terms energy: -92.802791 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -14.142 Dist. restrs. and SS energy: 3.492 (S_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: 8 Temperature: 1.100000 Total energy: -185.709600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.709600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.709600 (E_RNA) where: Base-Base interactions energy: -101.251 where: short stacking energy: -54.421 Base-Backbone interact. energy: -0.200 local terms energy: -84.258683 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -11.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -190.100415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.100415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.100415 (E_RNA) where: Base-Base interactions energy: -109.260 where: short stacking energy: -74.025 Base-Backbone interact. energy: 0.879 local terms energy: -81.718910 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -14.313 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: 7, replica: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -167.522270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.522270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.564398 (E_RNA) where: Base-Base interactions energy: -83.682 where: short stacking energy: -50.416 Base-Backbone interact. energy: -0.169 local terms energy: -83.712960 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -12.085 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: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -137.693516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.693516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.773674 (E_RNA) where: Base-Base interactions energy: -65.321 where: short stacking energy: -38.524 Base-Backbone interact. energy: 0.699 local terms energy: -73.150998 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -5.047 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: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -153.571152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.571152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.571152 (E_RNA) where: Base-Base interactions energy: -74.929 where: short stacking energy: -44.220 Base-Backbone interact. energy: -0.998 local terms energy: -77.644038 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -11.308 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: 10, replica: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -143.988037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.988037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.092717 (E_RNA) where: Base-Base interactions energy: -79.641 where: short stacking energy: -41.622 Base-Backbone interact. energy: 0.619 local terms energy: -65.070372 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: 1.388 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: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -250.366913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.366913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.366913 (E_RNA) where: Base-Base interactions energy: -142.740 where: short stacking energy: -100.041 Base-Backbone interact. energy: -0.005 local terms energy: -107.622101 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -17.565 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: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -253.537751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.537751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.537751 (E_RNA) where: Base-Base interactions energy: -158.078 where: short stacking energy: -86.962 Base-Backbone interact. energy: -0.127 local terms energy: -95.332279 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -20.255 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: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -187.086984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.086984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.420476 (E_RNA) where: Base-Base interactions energy: -101.661 where: short stacking energy: -64.961 Base-Backbone interact. energy: -0.132 local terms energy: -85.627495 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -13.570 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: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -187.978527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.978527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.978527 (E_RNA) where: Base-Base interactions energy: -109.490 where: short stacking energy: -65.718 Base-Backbone interact. energy: -0.379 local terms energy: -78.109563 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -13.196 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: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -162.117794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.117794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.122612 (E_RNA) where: Base-Base interactions energy: -84.706 where: short stacking energy: -41.806 Base-Backbone interact. energy: -0.122 local terms energy: -77.294574 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -8.193 tors. eta vs tors. theta energy: -2.844 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: 7 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -166.525966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.525966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.543900 (E_RNA) where: Base-Base interactions energy: -88.328 where: short stacking energy: -59.554 Base-Backbone interact. energy: -0.081 local terms energy: -78.135538 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: -8.728 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: 9 Temperature: 1.200000 Total energy: -178.008714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.008714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.025313 (E_RNA) where: Base-Base interactions energy: -90.638 where: short stacking energy: -51.235 Base-Backbone interact. energy: -0.237 local terms energy: -87.150134 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -9.070 tors. eta vs tors. theta energy: -15.370 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -187.786736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.786736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.824194 (E_RNA) where: Base-Base interactions energy: -105.560 where: short stacking energy: -60.466 Base-Backbone interact. energy: -0.132 local terms energy: -82.132571 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -12.009 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: 9 Temperature: 1.300000 Total energy: -132.013203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.013203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.062680 (E_RNA) where: Base-Base interactions energy: -68.878 where: short stacking energy: -39.503 Base-Backbone interact. energy: 0.751 local terms energy: -63.934827 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -14.147 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -1.372 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: 5 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -121.259957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.259957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.306882 (E_RNA) where: Base-Base interactions energy: -53.953 where: short stacking energy: -28.024 Base-Backbone interact. energy: 0.512 local terms energy: -67.865423 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -1.993 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: 10 Temperature: 0.900000 Total energy: -277.286717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.286717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.293117 (E_RNA) where: Base-Base interactions energy: -165.914 where: short stacking energy: -93.798 Base-Backbone interact. energy: -0.003 local terms energy: -111.376151 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -29.218 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: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -232.073864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.073864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.117928 (E_RNA) where: Base-Base interactions energy: -125.122 where: short stacking energy: -81.520 Base-Backbone interact. energy: -0.360 local terms energy: -106.635768 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -30.284 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: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -206.805672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.805672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.985385 (E_RNA) where: Base-Base interactions energy: -107.955 where: short stacking energy: -80.477 Base-Backbone interact. energy: -0.037 local terms energy: -98.993532 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -16.838 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -24.192 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -207.117998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.117998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.083820 (E_RNA) where: Base-Base interactions energy: -124.706 where: short stacking energy: -79.334 Base-Backbone interact. energy: -0.036 local terms energy: -84.341667 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -11.991 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -176.410398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.410398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.410398 (E_RNA) where: Base-Base interactions energy: -96.040 where: short stacking energy: -61.018 Base-Backbone interact. energy: -0.161 local terms energy: -80.208659 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -11.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -173.646896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.646896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.676972 (E_RNA) where: Base-Base interactions energy: -100.297 where: short stacking energy: -53.553 Base-Backbone interact. energy: 1.339 local terms energy: -74.719204 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -10.922 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -13.029 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: 10 Temperature: 1.200000 Total energy: -152.193363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.193363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.206954 (E_RNA) where: Base-Base interactions energy: -70.422 where: short stacking energy: -46.191 Base-Backbone interact. energy: -0.584 local terms energy: -81.201390 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -6.290 tors. eta vs tors. theta energy: -9.803 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: 10 Temperature: 1.250000 Total energy: -173.273170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.273170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.273170 (E_RNA) where: Base-Base interactions energy: -93.795 where: short stacking energy: -56.184 Base-Backbone interact. energy: -0.670 local terms energy: -78.808308 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -12.904 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -15.131 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: 9, replica: 5 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -151.737391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.737391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.892282 (E_RNA) where: Base-Base interactions energy: -86.823 where: short stacking energy: -46.518 Base-Backbone interact. energy: -0.457 local terms energy: -64.612099 where: bonds (distance) C4'-P energy: -12.481 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -8.201 tors. eta vs tors. theta energy: -5.241 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: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -126.108432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.108432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.509691 (E_RNA) where: Base-Base interactions energy: -62.954 where: short stacking energy: -24.330 Base-Backbone interact. energy: 0.639 local terms energy: -64.194766 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: 4.968 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -281.102402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.102402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.137452 (E_RNA) where: Base-Base interactions energy: -172.022 where: short stacking energy: -98.460 Base-Backbone interact. energy: -0.005 local terms energy: -109.110280 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -28.270 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -206.839019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.839019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.839019 (E_RNA) where: Base-Base interactions energy: -109.338 where: short stacking energy: -80.795 Base-Backbone interact. energy: -0.069 local terms energy: -97.432279 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -22.925 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: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -224.976108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.976108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.998223 (E_RNA) where: Base-Base interactions energy: -119.629 where: short stacking energy: -84.726 Base-Backbone interact. energy: -0.041 local terms energy: -105.327963 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -24.681 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: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -196.775409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.775409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.525230 (E_RNA) where: Base-Base interactions energy: -122.306 where: short stacking energy: -70.625 Base-Backbone interact. energy: 0.909 local terms energy: -78.128881 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -9.699 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -18.018 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -201.830502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.830502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.830502 (E_RNA) where: Base-Base interactions energy: -116.344 where: short stacking energy: -63.271 Base-Backbone interact. energy: 0.814 local terms energy: -86.300514 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -14.422 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: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -166.672936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.672936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.718867 (E_RNA) where: Base-Base interactions energy: -82.821 where: short stacking energy: -52.638 Base-Backbone interact. energy: -0.018 local terms energy: -83.880278 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -12.388 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: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -165.896154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.896154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.896154 (E_RNA) where: Base-Base interactions energy: -89.238 where: short stacking energy: -41.467 Base-Backbone interact. energy: -0.218 local terms energy: -76.439715 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -4.171 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: 8, replica: 5 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -166.121081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.121081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.200430 (E_RNA) where: Base-Base interactions energy: -86.739 where: short stacking energy: -60.261 Base-Backbone interact. energy: -0.068 local terms energy: -79.393212 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -7.109 tors. eta vs tors. theta energy: -10.490 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -148.091908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.091908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.363102 (E_RNA) where: Base-Base interactions energy: -84.126 where: short stacking energy: -46.827 Base-Backbone interact. energy: -0.162 local terms energy: -64.075444 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -0.353 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: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -148.761051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.761051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.817554 (E_RNA) where: Base-Base interactions energy: -76.699 where: short stacking energy: -49.393 Base-Backbone interact. energy: -0.357 local terms energy: -71.761488 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -8.516 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: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -223.398090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.398090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.398518 (E_RNA) where: Base-Base interactions energy: -133.058 where: short stacking energy: -86.923 Base-Backbone interact. energy: -0.387 local terms energy: -89.952998 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -17.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -269.115376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.115376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.282626 (E_RNA) where: Base-Base interactions energy: -172.610 where: short stacking energy: -95.750 Base-Backbone interact. energy: -0.061 local terms energy: -96.611556 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -25.545 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: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -224.588781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.588781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.825203 (E_RNA) where: Base-Base interactions energy: -130.758 where: short stacking energy: -76.585 Base-Backbone interact. energy: -0.007 local terms energy: -94.060099 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -18.462 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: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -178.551546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.551546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.087887 (E_RNA) where: Base-Base interactions energy: -97.465 where: short stacking energy: -60.409 Base-Backbone interact. energy: -0.775 local terms energy: -81.847818 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -10.618 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -181.414401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.414401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.414401 (E_RNA) where: Base-Base interactions energy: -102.119 where: short stacking energy: -56.636 Base-Backbone interact. energy: -0.794 local terms energy: -78.501210 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -14.353 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: 6, replica: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -171.031314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.031314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.130840 (E_RNA) where: Base-Base interactions energy: -90.269 where: short stacking energy: -64.088 Base-Backbone interact. energy: -0.221 local terms energy: -80.641525 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -17.440 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: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -185.959297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.959297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.979056 (E_RNA) where: Base-Base interactions energy: -113.252 where: short stacking energy: -49.800 Base-Backbone interact. energy: -0.212 local terms energy: -72.514989 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -7.699 tors. eta vs tors. theta energy: -6.233 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: 12 Temperature: 1.250000 Total energy: -151.093980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.093980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.208297 (E_RNA) where: Base-Base interactions energy: -79.145 where: short stacking energy: -51.337 Base-Backbone interact. energy: -0.560 local terms energy: -71.503012 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -7.980 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -155.432603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.432603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.464161 (E_RNA) where: Base-Base interactions energy: -84.891 where: short stacking energy: -48.157 Base-Backbone interact. energy: -0.904 local terms energy: -69.668749 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -13.612 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -5.425 tors. eta vs tors. theta energy: -9.965 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -144.217487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.217487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.217487 (E_RNA) where: Base-Base interactions energy: -79.684 where: short stacking energy: -45.945 Base-Backbone interact. energy: -0.720 local terms energy: -63.813389 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -11.577 flat angles P-C4'-P energy: -7.268 tors. eta vs tors. theta energy: -5.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -226.358427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.358427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.358427 (E_RNA) where: Base-Base interactions energy: -121.221 where: short stacking energy: -80.827 Base-Backbone interact. energy: 1.793 local terms energy: -106.930533 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -23.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -285.493946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.493946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.567115 (E_RNA) where: Base-Base interactions energy: -175.835 where: short stacking energy: -94.521 Base-Backbone interact. energy: -0.006 local terms energy: -109.726286 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -27.876 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -203.266253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.266253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.266253 (E_RNA) where: Base-Base interactions energy: -120.139 where: short stacking energy: -76.510 Base-Backbone interact. energy: -0.030 local terms energy: -83.097321 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -20.363 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: 4, replica: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -197.672300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.672300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.672300 (E_RNA) where: Base-Base interactions energy: -107.276 where: short stacking energy: -65.142 Base-Backbone interact. energy: -0.341 local terms energy: -90.055172 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -10.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -178.754966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.754966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.466613 (E_RNA) where: Base-Base interactions energy: -103.282 where: short stacking energy: -58.225 Base-Backbone interact. energy: 0.111 local terms energy: -83.295836 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -16.981 Dist. restrs. and SS energy: 7.712 (S_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: 13 Temperature: 1.150000 Total energy: -192.738041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.738041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.752708 (E_RNA) where: Base-Base interactions energy: -109.762 where: short stacking energy: -49.352 Base-Backbone interact. energy: -1.254 local terms energy: -81.736648 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -4.216 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -188.808456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.808456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.826961 (E_RNA) where: Base-Base interactions energy: -106.277 where: short stacking energy: -58.875 Base-Backbone interact. energy: -0.819 local terms energy: -81.730842 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -12.912 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: 1 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -157.119592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.119592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.119592 (E_RNA) where: Base-Base interactions energy: -84.708 where: short stacking energy: -46.815 Base-Backbone interact. energy: -0.781 local terms energy: -71.630018 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -14.400 flat angles P-C4'-P energy: -12.822 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: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -140.768110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.768110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.768110 (E_RNA) where: Base-Base interactions energy: -68.071 where: short stacking energy: -36.672 Base-Backbone interact. energy: 1.175 local terms energy: -73.872146 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -13.254 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -9.281 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: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -140.818670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.818670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.818670 (E_RNA) where: Base-Base interactions energy: -73.321 where: short stacking energy: -42.565 Base-Backbone interact. energy: -0.093 local terms energy: -67.405331 where: bonds (distance) C4'-P energy: -10.494 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -5.105 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: 1, replica: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -296.356453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.356453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.356453 (E_RNA) where: Base-Base interactions energy: -188.136 where: short stacking energy: -100.890 Base-Backbone interact. energy: -0.109 local terms energy: -108.112014 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -27.425 Dist. restrs. and SS energy: 0.000 (S_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: 14 Temperature: 0.950000 Total energy: -213.951441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.951441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.960947 (E_RNA) where: Base-Base interactions energy: -122.762 where: short stacking energy: -84.506 Base-Backbone interact. energy: -0.121 local terms energy: -91.078487 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -20.696 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: 14 Temperature: 1.000000 Total energy: -218.717787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.717787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.717787 (E_RNA) where: Base-Base interactions energy: -141.833 where: short stacking energy: -65.889 Base-Backbone interact. energy: -0.200 local terms energy: -76.685238 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -5.703 tors. eta vs tors. theta energy: -18.939 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: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -201.583436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.583436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.583436 (E_RNA) where: Base-Base interactions energy: -121.608 where: short stacking energy: -46.972 Base-Backbone interact. energy: -0.941 local terms energy: -79.034294 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -3.717 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: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -190.139893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.139893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.139893 (E_RNA) where: Base-Base interactions energy: -123.556 where: short stacking energy: -56.688 Base-Backbone interact. energy: -0.264 local terms energy: -66.320487 where: bonds (distance) C4'-P energy: -12.671 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -2.712 tors. eta vs tors. theta energy: -8.481 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -170.346267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.346267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.373481 (E_RNA) where: Base-Base interactions energy: -88.974 where: short stacking energy: -60.899 Base-Backbone interact. energy: 0.902 local terms energy: -82.301265 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -12.342 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: 1 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -146.116542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.116542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.182043 (E_RNA) where: Base-Base interactions energy: -84.838 where: short stacking energy: -56.807 Base-Backbone interact. energy: 2.144 local terms energy: -63.488058 where: bonds (distance) C4'-P energy: -9.392 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -9.664 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: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -168.200370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.200370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.256159 (E_RNA) where: Base-Base interactions energy: -97.899 where: short stacking energy: -48.748 Base-Backbone interact. energy: -0.226 local terms energy: -70.132023 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -13.696 flat angles P-C4'-P energy: -8.028 tors. eta vs tors. theta energy: -9.466 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -155.016061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.016061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.053479 (E_RNA) where: Base-Base interactions energy: -84.210 where: short stacking energy: -55.838 Base-Backbone interact. energy: -0.118 local terms energy: -70.726401 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -5.741 tors. eta vs tors. theta energy: -7.244 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: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -147.460213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.460213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.460213 (E_RNA) where: Base-Base interactions energy: -78.029 where: short stacking energy: -39.777 Base-Backbone interact. energy: -0.103 local terms energy: -69.328551 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -15.839 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -4.181 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: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -309.858681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.858681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.858681 (E_RNA) where: Base-Base interactions energy: -202.364 where: short stacking energy: -114.049 Base-Backbone interact. energy: -0.060 local terms energy: -107.434349 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -29.428 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: 2, replica: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -234.450135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.450135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.452487 (E_RNA) where: Base-Base interactions energy: -135.954 where: short stacking energy: -75.953 Base-Backbone interact. energy: -0.078 local terms energy: -98.420359 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -20.696 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: 15 Temperature: 1.000000 Total energy: -194.169835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.169835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.169835 (E_RNA) where: Base-Base interactions energy: -111.268 where: short stacking energy: -60.359 Base-Backbone interact. energy: -0.311 local terms energy: -82.590879 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -12.355 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: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -218.533273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.533273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.810217 (E_RNA) where: Base-Base interactions energy: -135.327 where: short stacking energy: -60.841 Base-Backbone interact. energy: -0.367 local terms energy: -83.115662 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -8.547 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: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -199.330248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.330248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.330248 (E_RNA) where: Base-Base interactions energy: -119.566 where: short stacking energy: -46.814 Base-Backbone interact. energy: -0.477 local terms energy: -79.287212 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -4.945 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -165.163857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.163857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.163857 (E_RNA) where: Base-Base interactions energy: -85.623 where: short stacking energy: -46.555 Base-Backbone interact. energy: -0.582 local terms energy: -78.959393 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: -10.180 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: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -150.885836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.885836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.905643 (E_RNA) where: Base-Base interactions energy: -83.479 where: short stacking energy: -46.304 Base-Backbone interact. energy: 5.631 local terms energy: -73.057161 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -0.400 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -167.967662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.967662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.967662 (E_RNA) where: Base-Base interactions energy: -89.297 where: short stacking energy: -47.465 Base-Backbone interact. energy: -0.150 local terms energy: -78.520946 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -6.776 tors. eta vs tors. theta energy: -12.739 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: 9, replica: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -150.334452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.334452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.388110 (E_RNA) where: Base-Base interactions energy: -75.738 where: short stacking energy: -52.755 Base-Backbone interact. energy: -0.278 local terms energy: -74.372208 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -7.908 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: 15 Temperature: 1.350000 Total energy: -160.924439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.924439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.924439 (E_RNA) where: Base-Base interactions energy: -85.565 where: short stacking energy: -43.179 Base-Backbone interact. energy: -0.305 local terms energy: -75.054767 where: bonds (distance) C4'-P energy: -11.479 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -13.262 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: 1, replica: 3 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -301.285052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.285052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.308275 (E_RNA) where: Base-Base interactions energy: -188.983 where: short stacking energy: -107.054 Base-Backbone interact. energy: -0.069 local terms energy: -112.255808 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -28.896 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -222.946614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.946614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.000754 (E_RNA) where: Base-Base interactions energy: -128.722 where: short stacking energy: -61.862 Base-Backbone interact. energy: -1.787 local terms energy: -92.491878 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -14.083 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -233.107616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.107616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.107616 (E_RNA) where: Base-Base interactions energy: -152.990 where: short stacking energy: -65.911 Base-Backbone interact. energy: -1.425 local terms energy: -78.692759 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -2.632 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: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -204.642954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.642954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.673430 (E_RNA) where: Base-Base interactions energy: -119.125 where: short stacking energy: -59.852 Base-Backbone interact. energy: 1.832 local terms energy: -87.380993 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -15.129 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: 16 Temperature: 1.100000 Total energy: -219.810841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.810841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.810841 (E_RNA) where: Base-Base interactions energy: -130.371 where: short stacking energy: -56.805 Base-Backbone interact. energy: -0.346 local terms energy: -89.093769 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -15.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -177.381726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.381726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.405765 (E_RNA) where: Base-Base interactions energy: -96.116 where: short stacking energy: -55.606 Base-Backbone interact. energy: -0.421 local terms energy: -80.868870 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -6.734 tors. eta vs tors. theta energy: -15.870 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: 16 Temperature: 1.200000 Total energy: -147.058672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.058672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.058672 (E_RNA) where: Base-Base interactions energy: -75.617 where: short stacking energy: -45.508 Base-Backbone interact. energy: -0.298 local terms energy: -71.143699 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -3.973 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: 8, replica: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -168.206575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.206575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.206575 (E_RNA) where: Base-Base interactions energy: -79.038 where: short stacking energy: -45.144 Base-Backbone interact. energy: -0.109 local terms energy: -89.059193 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -9.626 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: 9, replica: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -134.730847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.730847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.737383 (E_RNA) where: Base-Base interactions energy: -69.028 where: short stacking energy: -37.038 Base-Backbone interact. energy: 1.169 local terms energy: -66.879076 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -12.502 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -0.709 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -133.321972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.321972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.321972 (E_RNA) where: Base-Base interactions energy: -69.784 where: short stacking energy: -28.401 Base-Backbone interact. energy: 0.260 local terms energy: -63.797060 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -12.296 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -3.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -295.010612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.010612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.032559 (E_RNA) where: Base-Base interactions energy: -183.800 where: short stacking energy: -99.960 Base-Backbone interact. energy: -0.099 local terms energy: -111.133206 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -27.008 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: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -249.247435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.247435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.306073 (E_RNA) where: Base-Base interactions energy: -162.798 where: short stacking energy: -56.660 Base-Backbone interact. energy: 0.362 local terms energy: -86.870077 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -9.470 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: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -224.408259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.408259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.408259 (E_RNA) where: Base-Base interactions energy: -137.072 where: short stacking energy: -75.135 Base-Backbone interact. energy: -0.494 local terms energy: -86.842213 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -16.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -193.172363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.172363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.172363 (E_RNA) where: Base-Base interactions energy: -113.395 where: short stacking energy: -58.433 Base-Backbone interact. energy: -0.227 local terms energy: -79.549430 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -9.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -195.811776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.811776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.814567 (E_RNA) where: Base-Base interactions energy: -110.469 where: short stacking energy: -68.983 Base-Backbone interact. energy: -0.410 local terms energy: -84.935720 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -8.770 tors. eta vs tors. theta energy: -15.504 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -172.880540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.880540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.021827 (E_RNA) where: Base-Base interactions energy: -92.094 where: short stacking energy: -62.234 Base-Backbone interact. energy: -0.238 local terms energy: -80.689865 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -12.302 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: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -158.563264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.563264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.651151 (E_RNA) where: Base-Base interactions energy: -82.075 where: short stacking energy: -51.415 Base-Backbone interact. energy: -0.314 local terms energy: -76.261735 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -15.406 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -10.343 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: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -146.659622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.659622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.659622 (E_RNA) where: Base-Base interactions energy: -69.744 where: short stacking energy: -39.698 Base-Backbone interact. energy: -0.221 local terms energy: -76.694113 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -6.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -167.666735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.666735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.703109 (E_RNA) where: Base-Base interactions energy: -82.523 where: short stacking energy: -54.546 Base-Backbone interact. energy: -0.302 local terms energy: -84.877898 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -13.012 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: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -129.341658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.341658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.369527 (E_RNA) where: Base-Base interactions energy: -69.289 where: short stacking energy: -43.823 Base-Backbone interact. energy: -0.027 local terms energy: -60.053462 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -9.678 flat angles P-C4'-P energy: -6.016 tors. eta vs tors. theta energy: -6.037 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -295.124458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.124458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.124458 (E_RNA) where: Base-Base interactions energy: -186.180 where: short stacking energy: -106.184 Base-Backbone interact. energy: -0.050 local terms energy: -108.894881 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -28.222 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: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -265.393020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.393020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.436673 (E_RNA) where: Base-Base interactions energy: -171.470 where: short stacking energy: -78.707 Base-Backbone interact. energy: -0.543 local terms energy: -93.423185 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -18.086 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: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -247.008915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.008915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.086562 (E_RNA) where: Base-Base interactions energy: -149.380 where: short stacking energy: -91.655 Base-Backbone interact. energy: -0.017 local terms energy: -97.689935 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -25.570 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: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -193.985467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.985467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.985467 (E_RNA) where: Base-Base interactions energy: -105.654 where: short stacking energy: -61.478 Base-Backbone interact. energy: -0.557 local terms energy: -87.774884 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -14.576 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: 18 Temperature: 1.100000 Total energy: -182.609806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.609806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.666876 (E_RNA) where: Base-Base interactions energy: -101.687 where: short stacking energy: -55.724 Base-Backbone interact. energy: -0.316 local terms energy: -80.664291 where: bonds (distance) C4'-P energy: -12.457 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -13.743 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -166.213230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.213230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.213230 (E_RNA) where: Base-Base interactions energy: -83.967 where: short stacking energy: -50.326 Base-Backbone interact. energy: -0.408 local terms energy: -81.838493 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -4.930 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: 7, replica: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -167.768109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.768109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.771304 (E_RNA) where: Base-Base interactions energy: -92.412 where: short stacking energy: -49.279 Base-Backbone interact. energy: -0.634 local terms energy: -74.724867 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -10.926 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: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -160.934026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.934026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.016120 (E_RNA) where: Base-Base interactions energy: -84.518 where: short stacking energy: -55.330 Base-Backbone interact. energy: -1.182 local terms energy: -75.315980 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -2.437 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: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -143.575778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.575778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.575778 (E_RNA) where: Base-Base interactions energy: -73.668 where: short stacking energy: -38.909 Base-Backbone interact. energy: 0.031 local terms energy: -69.938081 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -4.682 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: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -141.450995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.450995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.450995 (E_RNA) where: Base-Base interactions energy: -72.854 where: short stacking energy: -41.999 Base-Backbone interact. energy: 0.097 local terms energy: -68.694287 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -7.386 tors. eta vs tors. theta energy: -6.627 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -297.884254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.884254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.884254 (E_RNA) where: Base-Base interactions energy: -189.712 where: short stacking energy: -108.164 Base-Backbone interact. energy: -0.021 local terms energy: -108.151851 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -29.836 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: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -265.329805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.329805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.329805 (E_RNA) where: Base-Base interactions energy: -173.787 where: short stacking energy: -72.904 Base-Backbone interact. energy: -1.279 local terms energy: -90.263650 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -13.622 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: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -246.369314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.369314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.498840 (E_RNA) where: Base-Base interactions energy: -157.734 where: short stacking energy: -85.077 Base-Backbone interact. energy: 0.331 local terms energy: -89.096146 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -18.752 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -193.269727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.269727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.317273 (E_RNA) where: Base-Base interactions energy: -102.322 where: short stacking energy: -59.678 Base-Backbone interact. energy: -0.728 local terms energy: -90.267725 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -13.759 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -196.889773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.889773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.892187 (E_RNA) where: Base-Base interactions energy: -108.596 where: short stacking energy: -65.042 Base-Backbone interact. energy: -0.116 local terms energy: -88.179815 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -14.000 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -178.642144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.642144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.709696 (E_RNA) where: Base-Base interactions energy: -103.351 where: short stacking energy: -62.166 Base-Backbone interact. energy: 1.302 local terms energy: -76.660398 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -7.375 tors. eta vs tors. theta energy: -16.357 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: 19 Temperature: 1.200000 Total energy: -165.356710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.356710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.735696 (E_RNA) where: Base-Base interactions energy: -82.652 where: short stacking energy: -53.321 Base-Backbone interact. energy: -0.071 local terms energy: -83.013361 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -10.492 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: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -156.448657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.448657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.448657 (E_RNA) where: Base-Base interactions energy: -84.274 where: short stacking energy: -43.897 Base-Backbone interact. energy: 0.347 local terms energy: -72.520941 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -6.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -150.084910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.084910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.091322 (E_RNA) where: Base-Base interactions energy: -74.259 where: short stacking energy: -49.560 Base-Backbone interact. energy: -0.117 local terms energy: -75.715149 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -13.089 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -13.272 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: 19 Temperature: 1.350000 Total energy: -145.782357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.782357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.816999 (E_RNA) where: Base-Base interactions energy: -83.450 where: short stacking energy: -40.178 Base-Backbone interact. energy: -0.613 local terms energy: -61.753796 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -7.040 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: 20 Temperature: 0.900000 Total energy: -270.209550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.209550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.209550 (E_RNA) where: Base-Base interactions energy: -169.678 where: short stacking energy: -83.021 Base-Backbone interact. energy: -0.436 local terms energy: -100.096079 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -19.114 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: 2, replica: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -284.689248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.689248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.689248 (E_RNA) where: Base-Base interactions energy: -181.334 where: short stacking energy: -90.891 Base-Backbone interact. energy: -0.096 local terms energy: -103.259745 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -26.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -244.267889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.267889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.267889 (E_RNA) where: Base-Base interactions energy: -150.623 where: short stacking energy: -78.560 Base-Backbone interact. energy: -0.073 local terms energy: -93.572501 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -17.943 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: 4, replica: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -199.131552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.131552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.140924 (E_RNA) where: Base-Base interactions energy: -103.343 where: short stacking energy: -72.542 Base-Backbone interact. energy: -0.103 local terms energy: -95.695202 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -18.417 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -183.456538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.456538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.555305 (E_RNA) where: Base-Base interactions energy: -92.072 where: short stacking energy: -61.416 Base-Backbone interact. energy: -0.163 local terms energy: -91.320401 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -15.944 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: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -189.123452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.123452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.237882 (E_RNA) where: Base-Base interactions energy: -111.460 where: short stacking energy: -64.758 Base-Backbone interact. energy: -0.215 local terms energy: -77.561941 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -7.236 tors. eta vs tors. theta energy: -13.401 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: 20 Temperature: 1.200000 Total energy: -164.203605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.203605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.203605 (E_RNA) where: Base-Base interactions energy: -86.890 where: short stacking energy: -59.905 Base-Backbone interact. energy: -0.300 local terms energy: -77.013915 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -6.695 tors. eta vs tors. theta energy: -16.876 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: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -158.988437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.988437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.157027 (E_RNA) where: Base-Base interactions energy: -94.718 where: short stacking energy: -51.974 Base-Backbone interact. energy: 0.093 local terms energy: -64.532172 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -13.263 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -2.350 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: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -153.280878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.280878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.280878 (E_RNA) where: Base-Base interactions energy: -86.249 where: short stacking energy: -38.825 Base-Backbone interact. energy: 0.439 local terms energy: -67.470857 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -7.788 tors. eta vs tors. theta energy: -3.106 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -140.193956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.193956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.193956 (E_RNA) where: Base-Base interactions energy: -73.609 where: short stacking energy: -43.349 Base-Backbone interact. energy: -0.246 local terms energy: -66.338926 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -13.770 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -5.993 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: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -283.645868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.645868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.672177 (E_RNA) where: Base-Base interactions energy: -180.659 where: short stacking energy: -80.520 Base-Backbone interact. energy: -0.581 local terms energy: -102.432281 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -16.419 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: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -285.813321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.813321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.886070 (E_RNA) where: Base-Base interactions energy: -186.340 where: short stacking energy: -100.524 Base-Backbone interact. energy: -0.035 local terms energy: -99.510720 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -28.208 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -280.171142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.171142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.171142 (E_RNA) where: Base-Base interactions energy: -178.254 where: short stacking energy: -98.926 Base-Backbone interact. energy: -0.060 local terms energy: -101.857224 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -28.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -188.081144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.081144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.081144 (E_RNA) where: Base-Base interactions energy: -101.349 where: short stacking energy: -58.890 Base-Backbone interact. energy: -1.285 local terms energy: -85.446635 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -11.213 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: 5, replica: 7 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -197.791668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.791668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.791668 (E_RNA) where: Base-Base interactions energy: -101.969 where: short stacking energy: -70.979 Base-Backbone interact. energy: -0.418 local terms energy: -95.403815 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -20.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -163.795409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.795409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.818625 (E_RNA) where: Base-Base interactions energy: -84.845 where: short stacking energy: -47.262 Base-Backbone interact. energy: -0.295 local terms energy: -78.678482 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -8.006 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: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -173.076091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.076091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.104999 (E_RNA) where: Base-Base interactions energy: -96.066 where: short stacking energy: -65.589 Base-Backbone interact. energy: -0.328 local terms energy: -76.710544 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -11.661 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -16.288 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -160.237338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.237338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.270078 (E_RNA) where: Base-Base interactions energy: -82.531 where: short stacking energy: -56.987 Base-Backbone interact. energy: -0.474 local terms energy: -77.265050 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -11.311 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: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -163.989192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.989192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.989192 (E_RNA) where: Base-Base interactions energy: -78.191 where: short stacking energy: -49.475 Base-Backbone interact. energy: -1.077 local terms energy: -84.721022 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -14.209 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: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -130.994557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.994557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.994557 (E_RNA) where: Base-Base interactions energy: -64.366 where: short stacking energy: -32.481 Base-Backbone interact. energy: 0.515 local terms energy: -67.144066 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: 1.514 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: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -298.768162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.768162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.777078 (E_RNA) where: Base-Base interactions energy: -181.211 where: short stacking energy: -103.728 Base-Backbone interact. energy: -0.001 local terms energy: -117.564940 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -33.991 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: 22 Temperature: 0.950000 Total energy: -269.373088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.373088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.392038 (E_RNA) where: Base-Base interactions energy: -173.945 where: short stacking energy: -78.619 Base-Backbone interact. energy: 0.664 local terms energy: -96.111099 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -18.654 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: 22 Temperature: 1.000000 Total energy: -285.554498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.554498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.554498 (E_RNA) where: Base-Base interactions energy: -174.778 where: short stacking energy: -99.398 Base-Backbone interact. energy: -0.199 local terms energy: -110.576847 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -28.682 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: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -195.458775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.458775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.488344 (E_RNA) where: Base-Base interactions energy: -100.302 where: short stacking energy: -60.804 Base-Backbone interact. energy: -0.216 local terms energy: -94.970015 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -14.840 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: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -183.944277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.944277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.944277 (E_RNA) where: Base-Base interactions energy: -109.162 where: short stacking energy: -56.771 Base-Backbone interact. energy: -0.338 local terms energy: -74.444121 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -11.830 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: 6, replica: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -195.568111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.568111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.580262 (E_RNA) where: Base-Base interactions energy: -111.363 where: short stacking energy: -65.902 Base-Backbone interact. energy: -0.104 local terms energy: -84.113139 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -17.916 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: 22 Temperature: 1.200000 Total energy: -167.384670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.384670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.506769 (E_RNA) where: Base-Base interactions energy: -89.462 where: short stacking energy: -56.118 Base-Backbone interact. energy: -0.051 local terms energy: -77.993329 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -6.463 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -158.813510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.813510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.850435 (E_RNA) where: Base-Base interactions energy: -84.004 where: short stacking energy: -60.269 Base-Backbone interact. energy: 2.757 local terms energy: -77.603034 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -11.074 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: 22 Temperature: 1.300000 Total energy: -153.203155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.203155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.390014 (E_RNA) where: Base-Base interactions energy: -78.570 where: short stacking energy: -50.364 Base-Backbone interact. energy: -0.769 local terms energy: -74.050512 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -2.746 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -136.249292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.249292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.249292 (E_RNA) where: Base-Base interactions energy: -73.570 where: short stacking energy: -36.511 Base-Backbone interact. energy: -0.327 local terms energy: -62.352718 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -4.135 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: 1, replica: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -290.364371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.364371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.371406 (E_RNA) where: Base-Base interactions energy: -181.218 where: short stacking energy: -96.413 Base-Backbone interact. energy: -0.050 local terms energy: -109.102721 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -30.591 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: 23 Temperature: 0.950000 Total energy: -294.614786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.614786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.632886 (E_RNA) where: Base-Base interactions energy: -180.827 where: short stacking energy: -100.000 Base-Backbone interact. energy: -0.053 local terms energy: -113.753805 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -29.259 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: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -256.968827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.968827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.968827 (E_RNA) where: Base-Base interactions energy: -158.787 where: short stacking energy: -72.568 Base-Backbone interact. energy: -0.348 local terms energy: -97.834264 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -18.898 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: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -201.196578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.196578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.356255 (E_RNA) where: Base-Base interactions energy: -107.899 where: short stacking energy: -54.539 Base-Backbone interact. energy: 0.261 local terms energy: -93.718225 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -14.934 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -182.854603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.854603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.854603 (E_RNA) where: Base-Base interactions energy: -108.351 where: short stacking energy: -76.211 Base-Backbone interact. energy: 0.003 local terms energy: -74.506760 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -8.424 tors. eta vs tors. theta energy: -11.460 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: 6, replica: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -171.961289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.961289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.961289 (E_RNA) where: Base-Base interactions energy: -96.588 where: short stacking energy: -52.713 Base-Backbone interact. energy: -0.217 local terms energy: -75.156712 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -8.479 tors. eta vs tors. theta energy: -8.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -160.465025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.465025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.576501 (E_RNA) where: Base-Base interactions energy: -88.731 where: short stacking energy: -50.928 Base-Backbone interact. energy: 1.169 local terms energy: -73.015076 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -2.652 tors. eta vs tors. theta energy: -10.054 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -157.402395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.402395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.524648 (E_RNA) where: Base-Base interactions energy: -76.868 where: short stacking energy: -49.217 Base-Backbone interact. energy: 0.572 local terms energy: -81.228529 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -8.462 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: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -136.058540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.058540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.073902 (E_RNA) where: Base-Base interactions energy: -67.065 where: short stacking energy: -40.420 Base-Backbone interact. energy: -0.997 local terms energy: -68.011646 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -14.524 flat angles P-C4'-P energy: -8.760 tors. eta vs tors. theta energy: -4.425 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -139.604468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.604468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.519354 (E_RNA) where: Base-Base interactions energy: -68.546 where: short stacking energy: -47.366 Base-Backbone interact. energy: -0.720 local terms energy: -71.252738 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -8.116 tors. eta vs tors. theta energy: -7.813 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -297.950902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.950902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.950902 (E_RNA) where: Base-Base interactions energy: -183.630 where: short stacking energy: -102.964 Base-Backbone interact. energy: 0.437 local terms energy: -114.757690 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -16.035 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: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -302.876268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.876268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.913616 (E_RNA) where: Base-Base interactions energy: -193.069 where: short stacking energy: -105.631 Base-Backbone interact. energy: -0.023 local terms energy: -109.821455 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -31.829 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: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -251.314064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.314064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.466868 (E_RNA) where: Base-Base interactions energy: -163.537 where: short stacking energy: -75.765 Base-Backbone interact. energy: -0.326 local terms energy: -87.604565 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -18.763 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: 4, replica: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -199.529727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.529727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.585001 (E_RNA) where: Base-Base interactions energy: -114.574 where: short stacking energy: -61.272 Base-Backbone interact. energy: -0.248 local terms energy: -84.762956 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -11.206 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: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -189.407229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.407229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.453788 (E_RNA) where: Base-Base interactions energy: -95.101 where: short stacking energy: -61.890 Base-Backbone interact. energy: -0.150 local terms energy: -94.202399 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -14.753 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -170.744336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.744336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.744336 (E_RNA) where: Base-Base interactions energy: -94.230 where: short stacking energy: -42.709 Base-Backbone interact. energy: -0.711 local terms energy: -75.803537 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -8.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -176.686690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.686690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.724428 (E_RNA) where: Base-Base interactions energy: -101.164 where: short stacking energy: -50.699 Base-Backbone interact. energy: -0.165 local terms energy: -75.395204 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -11.832 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: 24 Temperature: 1.250000 Total energy: -165.827255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.827255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.827255 (E_RNA) where: Base-Base interactions energy: -88.741 where: short stacking energy: -53.831 Base-Backbone interact. energy: -0.079 local terms energy: -77.007539 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -4.675 tors. eta vs tors. theta energy: -12.461 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: 9, replica: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -145.555793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.555793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.569708 (E_RNA) where: Base-Base interactions energy: -71.680 where: short stacking energy: -36.450 Base-Backbone interact. energy: -0.112 local terms energy: -73.778308 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -5.804 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -132.980611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.980611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.984471 (E_RNA) where: Base-Base interactions energy: -76.500 where: short stacking energy: -44.956 Base-Backbone interact. energy: -0.128 local terms energy: -56.356456 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -12.097 flat angles P-C4'-P energy: -0.421 tors. eta vs tors. theta energy: -8.665 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: 25 Temperature: 0.900000 Total energy: -295.870504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.870504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.870504 (E_RNA) where: Base-Base interactions energy: -184.723 where: short stacking energy: -105.678 Base-Backbone interact. energy: -0.561 local terms energy: -110.586733 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -31.368 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: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -290.004794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.004794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.186652 (E_RNA) where: Base-Base interactions energy: -181.235 where: short stacking energy: -102.895 Base-Backbone interact. energy: -0.076 local terms energy: -108.875501 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -30.964 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: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -247.022696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.022696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.022696 (E_RNA) where: Base-Base interactions energy: -155.198 where: short stacking energy: -66.257 Base-Backbone interact. energy: -0.155 local terms energy: -91.669826 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -17.347 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -209.491509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.491509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.491509 (E_RNA) where: Base-Base interactions energy: -110.599 where: short stacking energy: -69.897 Base-Backbone interact. energy: -0.278 local terms energy: -98.614485 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -20.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -189.747342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.747342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.757488 (E_RNA) where: Base-Base interactions energy: -115.278 where: short stacking energy: -54.276 Base-Backbone interact. energy: -0.269 local terms energy: -74.210491 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -11.823 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: -16.562 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -170.655579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.655579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.655579 (E_RNA) where: Base-Base interactions energy: -93.651 where: short stacking energy: -62.133 Base-Backbone interact. energy: -0.361 local terms energy: -76.643594 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -10.875 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -12.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -160.974600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.974600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.106861 (E_RNA) where: Base-Base interactions energy: -89.775 where: short stacking energy: -53.540 Base-Backbone interact. energy: -0.346 local terms energy: -70.986076 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -14.508 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -6.515 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: 1 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -145.658369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.658369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.748774 (E_RNA) where: Base-Base interactions energy: -67.622 where: short stacking energy: -46.796 Base-Backbone interact. energy: -0.167 local terms energy: -77.959611 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -19.122 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -8.098 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -144.908903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.908903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.908903 (E_RNA) where: Base-Base interactions energy: -68.525 where: short stacking energy: -41.108 Base-Backbone interact. energy: -0.311 local terms energy: -76.073505 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -5.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -139.729735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.729735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.795872 (E_RNA) where: Base-Base interactions energy: -72.751 where: short stacking energy: -42.923 Base-Backbone interact. energy: -0.336 local terms energy: -66.709238 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -3.181 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: 26 Temperature: 0.900000 Total energy: -311.033054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.033054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.033054 (E_RNA) where: Base-Base interactions energy: -190.998 where: short stacking energy: -104.782 Base-Backbone interact. energy: 0.139 local terms energy: -120.174398 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -32.695 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: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -278.158548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.158548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.183087 (E_RNA) where: Base-Base interactions energy: -180.886 where: short stacking energy: -100.416 Base-Backbone interact. energy: -0.021 local terms energy: -97.275885 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -25.362 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: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -252.962298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.962298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.962298 (E_RNA) where: Base-Base interactions energy: -154.278 where: short stacking energy: -74.022 Base-Backbone interact. energy: 0.776 local terms energy: -99.459880 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -16.788 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: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -194.493576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.493576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.493576 (E_RNA) where: Base-Base interactions energy: -104.620 where: short stacking energy: -70.453 Base-Backbone interact. energy: -0.134 local terms energy: -89.739493 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -16.213 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: 5, replica: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -170.073251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.073251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.073251 (E_RNA) where: Base-Base interactions energy: -93.145 where: short stacking energy: -63.761 Base-Backbone interact. energy: -0.103 local terms energy: -76.825853 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -8.092 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: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -191.138757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.138757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.141245 (E_RNA) where: Base-Base interactions energy: -104.495 where: short stacking energy: -67.000 Base-Backbone interact. energy: -0.017 local terms energy: -86.628332 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -17.707 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: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -157.146472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.146472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.146472 (E_RNA) where: Base-Base interactions energy: -76.474 where: short stacking energy: -50.372 Base-Backbone interact. energy: 0.582 local terms energy: -81.254193 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -11.369 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. 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: -152.779888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.779888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.781268 (E_RNA) where: Base-Base interactions energy: -76.197 where: short stacking energy: -37.357 Base-Backbone interact. energy: -0.252 local terms energy: -76.332372 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -5.247 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -129.729098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.729098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.925111 (E_RNA) where: Base-Base interactions energy: -66.773 where: short stacking energy: -25.862 Base-Backbone interact. energy: 1.226 local terms energy: -64.378170 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: 2.492 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: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -128.971002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.971002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.991612 (E_RNA) where: Base-Base interactions energy: -64.378 where: short stacking energy: -30.665 Base-Backbone interact. energy: 0.948 local terms energy: -65.561933 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: 2.842 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: 27 Temperature: 0.900000 Total energy: -304.650838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.650838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.673203 (E_RNA) where: Base-Base interactions energy: -193.325 where: short stacking energy: -108.813 Base-Backbone interact. energy: -0.119 local terms energy: -111.229653 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -28.572 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: 27 Temperature: 0.950000 Total energy: -282.490068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.490068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.529088 (E_RNA) where: Base-Base interactions energy: -180.388 where: short stacking energy: -101.692 Base-Backbone interact. energy: -0.093 local terms energy: -102.048004 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -28.941 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: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -253.784951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.784951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.166693 (E_RNA) where: Base-Base interactions energy: -162.356 where: short stacking energy: -76.689 Base-Backbone interact. energy: -0.745 local terms energy: -91.065600 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -18.436 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -230.870903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.870903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.870903 (E_RNA) where: Base-Base interactions energy: -141.003 where: short stacking energy: -71.039 Base-Backbone interact. energy: -0.259 local terms energy: -89.609302 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -18.745 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: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -178.945198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.945198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.030710 (E_RNA) where: Base-Base interactions energy: -97.707 where: short stacking energy: -67.689 Base-Backbone interact. energy: 1.306 local terms energy: -82.629940 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -18.370 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -14.356 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: 27 Temperature: 1.150000 Total energy: -165.453400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.453400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.474198 (E_RNA) where: Base-Base interactions energy: -93.257 where: short stacking energy: -63.367 Base-Backbone interact. energy: -0.043 local terms energy: -72.173523 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -9.581 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -171.504039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.504039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.504039 (E_RNA) where: Base-Base interactions energy: -91.576 where: short stacking energy: -62.497 Base-Backbone interact. energy: -0.420 local terms energy: -79.507753 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -9.697 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: 8, replica: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -152.427689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.427689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.427689 (E_RNA) where: Base-Base interactions energy: -71.099 where: short stacking energy: -36.739 Base-Backbone interact. energy: 3.412 local terms energy: -84.740896 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -6.813 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: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -157.968928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.968928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.972082 (E_RNA) where: Base-Base interactions energy: -86.482 where: short stacking energy: -52.836 Base-Backbone interact. energy: -0.288 local terms energy: -71.202599 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -7.445 tors. eta vs tors. theta energy: -7.556 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -138.480793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.480793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.480793 (E_RNA) where: Base-Base interactions energy: -75.000 where: short stacking energy: -38.670 Base-Backbone interact. energy: -0.190 local terms energy: -63.290904 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -15.797 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -2.310 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: 1, replica: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -295.739221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.739221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.744618 (E_RNA) where: Base-Base interactions energy: -188.540 where: short stacking energy: -101.133 Base-Backbone interact. energy: -0.003 local terms energy: -107.201935 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -28.549 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -287.002625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.002625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.006319 (E_RNA) where: Base-Base interactions energy: -175.445 where: short stacking energy: -98.773 Base-Backbone interact. energy: -0.523 local terms energy: -111.037433 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -27.754 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: 28 Temperature: 1.000000 Total energy: -257.788721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.788721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.788721 (E_RNA) where: Base-Base interactions energy: -164.617 where: short stacking energy: -77.976 Base-Backbone interact. energy: -0.353 local terms energy: -92.819169 where: bonds (distance) C4'-P energy: -11.975 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -16.591 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: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -231.513925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.513925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.539802 (E_RNA) where: Base-Base interactions energy: -145.316 where: short stacking energy: -69.289 Base-Backbone interact. energy: -0.466 local terms energy: -85.757373 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -12.167 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -185.878590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.878590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.893850 (E_RNA) where: Base-Base interactions energy: -101.240 where: short stacking energy: -63.756 Base-Backbone interact. energy: -0.195 local terms energy: -84.458946 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -14.570 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: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -179.536391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.536391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.536391 (E_RNA) where: Base-Base interactions energy: -106.381 where: short stacking energy: -60.311 Base-Backbone interact. energy: 0.092 local terms energy: -73.246918 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -11.475 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -171.794430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.794430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.818119 (E_RNA) where: Base-Base interactions energy: -96.112 where: short stacking energy: -66.249 Base-Backbone interact. energy: -0.096 local terms energy: -75.609573 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -11.816 flat angles C4'-P-C4' energy: -12.721 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -18.738 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: 28 Temperature: 1.250000 Total energy: -150.169163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.169163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.261070 (E_RNA) where: Base-Base interactions energy: -85.585 where: short stacking energy: -51.621 Base-Backbone interact. energy: -0.266 local terms energy: -64.409342 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -15.072 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: -5.129 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: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -162.782910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.782910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.832358 (E_RNA) where: Base-Base interactions energy: -77.383 where: short stacking energy: -46.269 Base-Backbone interact. energy: -0.359 local terms energy: -85.090650 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -11.373 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: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -139.437781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.437781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.782258 (E_RNA) where: Base-Base interactions energy: -63.887 where: short stacking energy: -39.864 Base-Backbone interact. energy: -1.251 local terms energy: -74.643785 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -4.641 Dist. restrs. and SS energy: 0.344 (S_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: 29 Temperature: 0.900000 Total energy: -296.572393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.572393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.572393 (E_RNA) where: Base-Base interactions energy: -180.595 where: short stacking energy: -101.518 Base-Backbone interact. energy: -0.062 local terms energy: -115.915418 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -31.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -264.099754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.099754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.102356 (E_RNA) where: Base-Base interactions energy: -168.755 where: short stacking energy: -78.557 Base-Backbone interact. energy: -0.097 local terms energy: -95.250806 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -23.667 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: 29 Temperature: 1.000000 Total energy: -277.809740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.809740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.816261 (E_RNA) where: Base-Base interactions energy: -169.814 where: short stacking energy: -101.305 Base-Backbone interact. energy: -0.002 local terms energy: -108.000352 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -26.381 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: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -237.513431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.513431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.526855 (E_RNA) where: Base-Base interactions energy: -151.745 where: short stacking energy: -68.793 Base-Backbone interact. energy: -0.233 local terms energy: -85.548239 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -12.577 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: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -202.706905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.706905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.765865 (E_RNA) where: Base-Base interactions energy: -104.522 where: short stacking energy: -70.914 Base-Backbone interact. energy: 0.386 local terms energy: -98.630549 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -25.275 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -177.369923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.369923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.370408 (E_RNA) where: Base-Base interactions energy: -106.659 where: short stacking energy: -57.913 Base-Backbone interact. energy: -0.082 local terms energy: -70.630001 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -13.374 flat angles P-C4'-P energy: -7.443 tors. eta vs tors. theta energy: -14.999 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: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -146.495023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.495023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.546177 (E_RNA) where: Base-Base interactions energy: -82.696 where: short stacking energy: -55.594 Base-Backbone interact. energy: -0.415 local terms energy: -63.435413 where: bonds (distance) C4'-P energy: -12.854 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -6.598 tors. eta vs tors. theta energy: -4.081 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -155.784302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.784302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.784302 (E_RNA) where: Base-Base interactions energy: -83.893 where: short stacking energy: -36.430 Base-Backbone interact. energy: -0.596 local terms energy: -71.295922 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -2.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -137.352841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.352841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.416188 (E_RNA) where: Base-Base interactions energy: -69.932 where: short stacking energy: -50.136 Base-Backbone interact. energy: -0.920 local terms energy: -66.564768 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -2.280 tors. eta vs tors. theta energy: -11.327 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: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -147.471747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.471747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.495431 (E_RNA) where: Base-Base interactions energy: -86.226 where: short stacking energy: -47.656 Base-Backbone interact. energy: -0.300 local terms energy: -60.969853 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -3.973 tors. eta vs tors. theta energy: -5.640 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -293.234851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.234851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.273842 (E_RNA) where: Base-Base interactions energy: -184.383 where: short stacking energy: -104.438 Base-Backbone interact. energy: -0.027 local terms energy: -108.863317 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -27.737 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: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -251.631338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.631338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.631338 (E_RNA) where: Base-Base interactions energy: -147.001 where: short stacking energy: -76.513 Base-Backbone interact. energy: -0.008 local terms energy: -104.622420 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -21.164 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: 3, replica: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -290.240552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.240552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.255762 (E_RNA) where: Base-Base interactions energy: -183.005 where: short stacking energy: -103.049 Base-Backbone interact. energy: -0.120 local terms energy: -107.130520 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -29.514 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: 30 Temperature: 1.050000 Total energy: -219.585339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.585339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.598065 (E_RNA) where: Base-Base interactions energy: -125.369 where: short stacking energy: -71.595 Base-Backbone interact. energy: -1.128 local terms energy: -93.100438 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -20.039 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: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -194.577092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.577092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.577092 (E_RNA) where: Base-Base interactions energy: -106.139 where: short stacking energy: -65.489 Base-Backbone interact. energy: -0.020 local terms energy: -88.418533 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -13.740 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -18.051 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: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -185.864589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.864589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.934480 (E_RNA) where: Base-Base interactions energy: -107.995 where: short stacking energy: -65.005 Base-Backbone interact. energy: -0.034 local terms energy: -77.905707 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -11.731 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: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -165.392148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.392148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.392148 (E_RNA) where: Base-Base interactions energy: -86.099 where: short stacking energy: -54.865 Base-Backbone interact. energy: -0.475 local terms energy: -78.817725 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -16.837 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: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -146.149542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.149542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.194100 (E_RNA) where: Base-Base interactions energy: -73.206 where: short stacking energy: -46.032 Base-Backbone interact. energy: -0.388 local terms energy: -72.600031 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -14.205 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -4.184 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: 30 Temperature: 1.300000 Total energy: -155.020655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.020655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.097831 (E_RNA) where: Base-Base interactions energy: -81.447 where: short stacking energy: -53.034 Base-Backbone interact. energy: -0.179 local terms energy: -73.472123 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -8.834 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: 10, replica: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -136.194155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.194155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.194155 (E_RNA) where: Base-Base interactions energy: -68.093 where: short stacking energy: -34.987 Base-Backbone interact. energy: -0.373 local terms energy: -67.728544 where: bonds (distance) C4'-P energy: -11.627 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -7.514 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: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -295.533894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.533894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.533894 (E_RNA) where: Base-Base interactions energy: -181.071 where: short stacking energy: -100.110 Base-Backbone interact. energy: -0.441 local terms energy: -114.022381 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -30.770 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: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -287.820694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.820694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.820694 (E_RNA) where: Base-Base interactions energy: -179.646 where: short stacking energy: -94.564 Base-Backbone interact. energy: -0.101 local terms energy: -108.074224 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -27.523 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: 3, replica: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -237.738706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.738706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.738706 (E_RNA) where: Base-Base interactions energy: -139.199 where: short stacking energy: -74.366 Base-Backbone interact. energy: -0.837 local terms energy: -97.702989 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -18.664 Dist. restrs. and SS energy: 0.000 (S_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: 31 Temperature: 1.050000 Total energy: -230.410637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.410637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.410637 (E_RNA) where: Base-Base interactions energy: -143.898 where: short stacking energy: -82.369 Base-Backbone interact. energy: -0.540 local terms energy: -85.972387 where: bonds (distance) C4'-P energy: -11.801 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -18.355 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: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -191.097296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.097296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.198275 (E_RNA) where: Base-Base interactions energy: -107.679 where: short stacking energy: -71.007 Base-Backbone interact. energy: 0.334 local terms energy: -83.853188 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -13.107 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -18.425 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -156.120490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.120490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.120490 (E_RNA) where: Base-Base interactions energy: -79.684 where: short stacking energy: -45.942 Base-Backbone interact. energy: 0.342 local terms energy: -76.778900 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -4.374 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: 7, replica: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -168.664585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.664585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.721935 (E_RNA) where: Base-Base interactions energy: -95.365 where: short stacking energy: -56.747 Base-Backbone interact. energy: -0.013 local terms energy: -73.343989 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -10.620 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: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -155.109174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.109174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.109174 (E_RNA) where: Base-Base interactions energy: -79.181 where: short stacking energy: -52.830 Base-Backbone interact. energy: -0.073 local terms energy: -75.854748 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -6.508 tors. eta vs tors. theta energy: -7.663 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: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -149.285040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.285040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.285040 (E_RNA) where: Base-Base interactions energy: -79.575 where: short stacking energy: -37.399 Base-Backbone interact. energy: 0.726 local terms energy: -70.435993 where: bonds (distance) C4'-P energy: -12.006 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -6.353 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: 10, replica: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -144.887679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.887679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.887679 (E_RNA) where: Base-Base interactions energy: -77.272 where: short stacking energy: -40.028 Base-Backbone interact. energy: 1.411 local terms energy: -69.026613 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -12.926 flat angles P-C4'-P energy: -9.358 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: 1, replica: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -295.123755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.123755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.123755 (E_RNA) where: Base-Base interactions energy: -182.531 where: short stacking energy: -105.036 Base-Backbone interact. energy: -0.127 local terms energy: -112.466041 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -27.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -289.073556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.073556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.242491 (E_RNA) where: Base-Base interactions energy: -184.925 where: short stacking energy: -101.420 Base-Backbone interact. energy: -0.010 local terms energy: -104.307849 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -26.422 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: 3, replica: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -225.489686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.489686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.640386 (E_RNA) where: Base-Base interactions energy: -131.898 where: short stacking energy: -72.088 Base-Backbone interact. energy: -0.307 local terms energy: -93.435275 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -15.475 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -210.794188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.794188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.794188 (E_RNA) where: Base-Base interactions energy: -125.927 where: short stacking energy: -63.588 Base-Backbone interact. energy: -0.244 local terms energy: -84.622756 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -16.135 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -13.881 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: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -200.437596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.437596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.474323 (E_RNA) where: Base-Base interactions energy: -104.542 where: short stacking energy: -73.043 Base-Backbone interact. energy: -0.441 local terms energy: -95.491022 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -19.084 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -160.740862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.740862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.789641 (E_RNA) where: Base-Base interactions energy: -82.442 where: short stacking energy: -51.254 Base-Backbone interact. energy: -0.260 local terms energy: -78.087760 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -11.943 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: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -168.616071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.616071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.627358 (E_RNA) where: Base-Base interactions energy: -79.805 where: short stacking energy: -43.694 Base-Backbone interact. energy: -0.579 local terms energy: -88.243712 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -13.136 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: 32 Temperature: 1.250000 Total energy: -153.138467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.138467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.145497 (E_RNA) where: Base-Base interactions energy: -79.552 where: short stacking energy: -45.326 Base-Backbone interact. energy: -0.215 local terms energy: -73.378478 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -12.362 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -6.325 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: 32 Temperature: 1.300000 Total energy: -155.983982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.983982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.993334 (E_RNA) where: Base-Base interactions energy: -88.075 where: short stacking energy: -48.862 Base-Backbone interact. energy: -0.919 local terms energy: -66.999512 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -11.383 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -11.248 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: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -141.165104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.165104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.165104 (E_RNA) where: Base-Base interactions energy: -71.651 where: short stacking energy: -30.133 Base-Backbone interact. energy: -0.324 local terms energy: -69.190156 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -2.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -285.661683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.661683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.805893 (E_RNA) where: Base-Base interactions energy: -168.647 where: short stacking energy: -89.451 Base-Backbone interact. energy: -0.257 local terms energy: -116.901237 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -28.322 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -272.869009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.869009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.926727 (E_RNA) where: Base-Base interactions energy: -162.237 where: short stacking energy: -86.019 Base-Backbone interact. energy: -0.117 local terms energy: -110.572858 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -25.259 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: 9 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -213.868123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.868123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.876884 (E_RNA) where: Base-Base interactions energy: -120.409 where: short stacking energy: -63.047 Base-Backbone interact. energy: 0.081 local terms energy: -93.548523 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -18.810 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: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -219.643319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.643319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.695966 (E_RNA) where: Base-Base interactions energy: -134.174 where: short stacking energy: -73.370 Base-Backbone interact. energy: -0.303 local terms energy: -85.218841 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -13.422 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: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -182.586856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.586856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.611723 (E_RNA) where: Base-Base interactions energy: -92.020 where: short stacking energy: -45.966 Base-Backbone interact. energy: -1.151 local terms energy: -89.439914 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -9.556 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -172.517182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.517182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.535000 (E_RNA) where: Base-Base interactions energy: -87.068 where: short stacking energy: -53.337 Base-Backbone interact. energy: -0.412 local terms energy: -85.055252 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -6.784 tors. eta vs tors. theta energy: -14.306 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -158.783351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.783351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.783351 (E_RNA) where: Base-Base interactions energy: -86.763 where: short stacking energy: -42.301 Base-Backbone interact. energy: -1.174 local terms energy: -70.846803 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -8.903 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: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -152.847813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.847813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.847813 (E_RNA) where: Base-Base interactions energy: -91.990 where: short stacking energy: -53.602 Base-Backbone interact. energy: 0.157 local terms energy: -61.015021 where: bonds (distance) C4'-P energy: -8.795 bonds (distance) P-C4' energy: -14.471 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -7.437 tors. eta vs tors. theta energy: -9.279 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: 9, replica: 4 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -146.371724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.371724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.513607 (E_RNA) where: Base-Base interactions energy: -75.353 where: short stacking energy: -50.808 Base-Backbone interact. energy: -0.457 local terms energy: -70.703689 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -11.147 flat angles P-C4'-P energy: -6.610 tors. eta vs tors. theta energy: -9.677 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -147.601648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.601648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.601648 (E_RNA) where: Base-Base interactions energy: -70.950 where: short stacking energy: -40.596 Base-Backbone interact. energy: -0.236 local terms energy: -76.415895 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -5.352 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: 1, replica: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -296.255810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.255810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.307593 (E_RNA) where: Base-Base interactions energy: -186.781 where: short stacking energy: -105.878 Base-Backbone interact. energy: -0.088 local terms energy: -109.438495 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -30.477 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -283.113480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.113480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.113480 (E_RNA) where: Base-Base interactions energy: -180.128 where: short stacking energy: -93.656 Base-Backbone interact. energy: -0.273 local terms energy: -102.712980 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -24.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -218.704304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.704304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.706413 (E_RNA) where: Base-Base interactions energy: -135.405 where: short stacking energy: -75.536 Base-Backbone interact. energy: -1.076 local terms energy: -82.224682 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -14.153 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: 9 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -239.592530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.592530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.643492 (E_RNA) where: Base-Base interactions energy: -147.051 where: short stacking energy: -76.160 Base-Backbone interact. energy: -0.773 local terms energy: -91.820086 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -21.591 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: 5, replica: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -184.357764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.357764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.357764 (E_RNA) where: Base-Base interactions energy: -92.371 where: short stacking energy: -64.893 Base-Backbone interact. energy: -0.109 local terms energy: -91.877684 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -18.900 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: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -184.631339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.631339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.664122 (E_RNA) where: Base-Base interactions energy: -110.594 where: short stacking energy: -72.559 Base-Backbone interact. energy: 0.262 local terms energy: -74.332512 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -14.461 flat angles C4'-P-C4' energy: -14.511 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -14.493 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: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -193.461534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.461534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.550466 (E_RNA) where: Base-Base interactions energy: -112.670 where: short stacking energy: -51.780 Base-Backbone interact. energy: -0.424 local terms energy: -80.456219 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -15.479 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: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -160.343492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.343492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.343492 (E_RNA) where: Base-Base interactions energy: -84.676 where: short stacking energy: -53.149 Base-Backbone interact. energy: 0.417 local terms energy: -76.084314 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -8.706 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: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -148.761492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.761492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.761492 (E_RNA) where: Base-Base interactions energy: -73.346 where: short stacking energy: -39.192 Base-Backbone interact. energy: -0.137 local terms energy: -75.278633 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -3.720 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: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -132.975723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.975723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.980473 (E_RNA) where: Base-Base interactions energy: -66.954 where: short stacking energy: -41.351 Base-Backbone interact. energy: 0.569 local terms energy: -66.595692 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -5.207 tors. eta vs tors. theta energy: -6.627 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -284.861362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.861362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.983542 (E_RNA) where: Base-Base interactions energy: -182.943 where: short stacking energy: -103.537 Base-Backbone interact. energy: -0.068 local terms energy: -101.972795 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -28.659 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: 35 Temperature: 0.950000 Total energy: -260.802786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.802786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.856149 (E_RNA) where: Base-Base interactions energy: -160.941 where: short stacking energy: -91.482 Base-Backbone interact. energy: -0.118 local terms energy: -99.797628 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -24.223 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: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -238.898972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.898972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.998384 (E_RNA) where: Base-Base interactions energy: -153.661 where: short stacking energy: -76.300 Base-Backbone interact. energy: -0.966 local terms energy: -84.371587 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -15.168 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -259.058641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.058641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.082673 (E_RNA) where: Base-Base interactions energy: -163.028 where: short stacking energy: -80.095 Base-Backbone interact. energy: -0.104 local terms energy: -95.951263 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -23.034 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -181.184817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.184817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.184817 (E_RNA) where: Base-Base interactions energy: -99.002 where: short stacking energy: -51.160 Base-Backbone interact. energy: -0.427 local terms energy: -81.755348 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -9.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -179.337887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.337887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.741699 (E_RNA) where: Base-Base interactions energy: -100.554 where: short stacking energy: -44.034 Base-Backbone interact. energy: -0.832 local terms energy: -78.356190 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -7.687 tors. eta vs tors. theta energy: -10.185 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -156.629128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.629128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.659865 (E_RNA) where: Base-Base interactions energy: -81.722 where: short stacking energy: -42.073 Base-Backbone interact. energy: -0.266 local terms energy: -74.672140 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -10.206 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: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -143.052142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.052142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.052142 (E_RNA) where: Base-Base interactions energy: -70.807 where: short stacking energy: -39.559 Base-Backbone interact. energy: -0.276 local terms energy: -71.969097 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -5.603 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: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -133.514338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.514338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.775989 (E_RNA) where: Base-Base interactions energy: -71.693 where: short stacking energy: -43.479 Base-Backbone interact. energy: -0.491 local terms energy: -61.592535 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -13.911 flat angles P-C4'-P energy: -7.641 tors. eta vs tors. theta energy: -3.568 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -136.510294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.510294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.510294 (E_RNA) where: Base-Base interactions energy: -78.932 where: short stacking energy: -49.665 Base-Backbone interact. energy: 0.733 local terms energy: -58.311552 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -12.350 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -1.969 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: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -297.103107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.103107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.136265 (E_RNA) where: Base-Base interactions energy: -186.816 where: short stacking energy: -104.198 Base-Backbone interact. energy: -0.218 local terms energy: -110.102596 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -29.334 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: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -263.191188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.191188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.377365 (E_RNA) where: Base-Base interactions energy: -162.482 where: short stacking energy: -88.252 Base-Backbone interact. energy: 0.670 local terms energy: -101.565491 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -21.004 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -276.832671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.832671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.865993 (E_RNA) where: Base-Base interactions energy: -172.041 where: short stacking energy: -92.904 Base-Backbone interact. energy: -0.106 local terms energy: -104.718474 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -27.148 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: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -247.466457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.466457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.466457 (E_RNA) where: Base-Base interactions energy: -157.655 where: short stacking energy: -69.363 Base-Backbone interact. energy: 0.515 local terms energy: -90.326663 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -11.493 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: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -195.921395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.921395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.999089 (E_RNA) where: Base-Base interactions energy: -107.707 where: short stacking energy: -74.513 Base-Backbone interact. energy: -0.664 local terms energy: -87.628113 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -15.694 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: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -205.079979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.079979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.239451 (E_RNA) where: Base-Base interactions energy: -124.135 where: short stacking energy: -62.530 Base-Backbone interact. energy: 0.906 local terms energy: -82.010803 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: -16.944 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -163.264673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.264673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.286086 (E_RNA) where: Base-Base interactions energy: -82.260 where: short stacking energy: -52.930 Base-Backbone interact. energy: -0.279 local terms energy: -80.747116 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -9.777 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -150.690262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.690262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.718971 (E_RNA) where: Base-Base interactions energy: -72.369 where: short stacking energy: -43.427 Base-Backbone interact. energy: -0.313 local terms energy: -78.036918 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -7.560 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -140.374442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.374442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.375073 (E_RNA) where: Base-Base interactions energy: -74.103 where: short stacking energy: -40.791 Base-Backbone interact. energy: -0.315 local terms energy: -65.957006 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -7.936 tors. eta vs tors. theta energy: -4.933 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: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -138.137135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.137135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.382202 (E_RNA) where: Base-Base interactions energy: -65.449 where: short stacking energy: -33.476 Base-Backbone interact. energy: -0.464 local terms energy: -72.469313 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -3.226 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: 1, replica: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -292.702415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.702415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.710859 (E_RNA) where: Base-Base interactions energy: -183.623 where: short stacking energy: -105.944 Base-Backbone interact. energy: 0.669 local terms energy: -109.756881 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -31.613 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: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -273.524786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.524786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.582948 (E_RNA) where: Base-Base interactions energy: -180.143 where: short stacking energy: -89.540 Base-Backbone interact. energy: -0.550 local terms energy: -92.889913 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -15.608 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -19.470 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: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -263.431939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.431939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.445756 (E_RNA) where: Base-Base interactions energy: -163.293 where: short stacking energy: -96.947 Base-Backbone interact. energy: 0.627 local terms energy: -100.779574 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -24.838 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: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -245.894344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.894344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.941331 (E_RNA) where: Base-Base interactions energy: -160.866 where: short stacking energy: -83.899 Base-Backbone interact. energy: 0.358 local terms energy: -85.433041 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -18.247 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: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -183.413480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.413480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.520807 (E_RNA) where: Base-Base interactions energy: -93.097 where: short stacking energy: -62.123 Base-Backbone interact. energy: -0.111 local terms energy: -90.313358 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -13.255 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -197.206690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.206690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.217978 (E_RNA) where: Base-Base interactions energy: -103.087 where: short stacking energy: -59.530 Base-Backbone interact. energy: -0.423 local terms energy: -93.707427 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -15.398 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: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -149.938293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.938293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.943859 (E_RNA) where: Base-Base interactions energy: -75.587 where: short stacking energy: -47.780 Base-Backbone interact. energy: 2.190 local terms energy: -76.547342 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -8.485 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -148.271073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.271073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.272376 (E_RNA) where: Base-Base interactions energy: -80.109 where: short stacking energy: -42.636 Base-Backbone interact. energy: -0.017 local terms energy: -68.146302 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -13.662 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: -7.057 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: 37 Temperature: 1.300000 Total energy: -157.470655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.470655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.486962 (E_RNA) where: Base-Base interactions energy: -80.819 where: short stacking energy: -50.961 Base-Backbone interact. energy: 1.080 local terms energy: -77.748023 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -6.849 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: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -145.826281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.826281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.839377 (E_RNA) where: Base-Base interactions energy: -74.240 where: short stacking energy: -42.803 Base-Backbone interact. energy: -0.141 local terms energy: -71.458330 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -17.286 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -4.600 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: 38 Temperature: 0.900000 Total energy: -289.847218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.847218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.877185 (E_RNA) where: Base-Base interactions energy: -176.403 where: short stacking energy: -96.176 Base-Backbone interact. energy: -0.152 local terms energy: -113.322009 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -28.597 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: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -278.015623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.015623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.119110 (E_RNA) where: Base-Base interactions energy: -176.910 where: short stacking energy: -91.148 Base-Backbone interact. energy: -0.146 local terms energy: -101.062539 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -26.685 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -283.787981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.787981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.787981 (E_RNA) where: Base-Base interactions energy: -173.738 where: short stacking energy: -97.078 Base-Backbone interact. energy: -0.191 local terms energy: -109.859293 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -28.446 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: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -238.593983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.593983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.986365 (E_RNA) where: Base-Base interactions energy: -157.433 where: short stacking energy: -69.749 Base-Backbone interact. energy: 0.345 local terms energy: -81.898545 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -8.358 tors. eta vs tors. theta energy: -10.975 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -184.657068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.657068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.750018 (E_RNA) where: Base-Base interactions energy: -100.613 where: short stacking energy: -65.092 Base-Backbone interact. energy: -0.262 local terms energy: -83.874493 where: bonds (distance) C4'-P energy: -12.349 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -17.234 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: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -170.890306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.890306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.890306 (E_RNA) where: Base-Base interactions energy: -99.820 where: short stacking energy: -65.076 Base-Backbone interact. energy: -0.288 local terms energy: -70.782140 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -13.763 flat angles C4'-P-C4' energy: -13.726 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: -12.590 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: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -172.163426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.163426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.235534 (E_RNA) where: Base-Base interactions energy: -94.104 where: short stacking energy: -54.827 Base-Backbone interact. energy: -0.249 local terms energy: -77.882655 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -12.237 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: 38 Temperature: 1.250000 Total energy: -159.031728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.031728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.031728 (E_RNA) where: Base-Base interactions energy: -82.283 where: short stacking energy: -47.857 Base-Backbone interact. energy: -0.363 local terms energy: -76.385762 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -7.971 tors. eta vs tors. theta energy: -9.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -158.571245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.571245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.839836 (E_RNA) where: Base-Base interactions energy: -81.370 where: short stacking energy: -57.422 Base-Backbone interact. energy: -0.084 local terms energy: -77.385541 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -12.718 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -18.399 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -138.845231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.845231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.845231 (E_RNA) where: Base-Base interactions energy: -84.389 where: short stacking energy: -36.723 Base-Backbone interact. energy: -0.669 local terms energy: -53.786975 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -10.751 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -0.826 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: 1, replica: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -303.604947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.604947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.640571 (E_RNA) where: Base-Base interactions energy: -190.741 where: short stacking energy: -109.108 Base-Backbone interact. energy: -0.299 local terms energy: -112.601036 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -32.571 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: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -280.410354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.410354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.446784 (E_RNA) where: Base-Base interactions energy: -171.659 where: short stacking energy: -89.191 Base-Backbone interact. energy: -0.063 local terms energy: -108.724161 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -27.580 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: 9 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -285.641729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.641729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.641729 (E_RNA) where: Base-Base interactions energy: -174.232 where: short stacking energy: -98.989 Base-Backbone interact. energy: -0.007 local terms energy: -111.403355 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -16.339 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: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -231.176950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.176950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.187933 (E_RNA) where: Base-Base interactions energy: -148.754 where: short stacking energy: -72.257 Base-Backbone interact. energy: -0.369 local terms energy: -82.065206 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -14.273 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: 39 Temperature: 1.100000 Total energy: -196.895371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.895371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.908219 (E_RNA) where: Base-Base interactions energy: -105.754 where: short stacking energy: -64.470 Base-Backbone interact. energy: -0.285 local terms energy: -90.869911 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -14.818 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: 39 Temperature: 1.150000 Total energy: -155.498987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.498987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.498987 (E_RNA) where: Base-Base interactions energy: -76.537 where: short stacking energy: -47.706 Base-Backbone interact. energy: 0.415 local terms energy: -79.377075 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -11.354 flat angles P-C4'-P energy: -9.704 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: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -152.714854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.714854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.714854 (E_RNA) where: Base-Base interactions energy: -78.590 where: short stacking energy: -44.018 Base-Backbone interact. energy: 0.575 local terms energy: -74.700306 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -15.673 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -6.547 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: 8, replica: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -147.498478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.498478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.498478 (E_RNA) where: Base-Base interactions energy: -83.343 where: short stacking energy: -43.374 Base-Backbone interact. energy: -0.174 local terms energy: -63.981724 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -15.022 flat angles P-C4'-P energy: -2.926 tors. eta vs tors. theta energy: -10.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -148.533936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.533936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.629376 (E_RNA) where: Base-Base interactions energy: -74.562 where: short stacking energy: -35.861 Base-Backbone interact. energy: 0.943 local terms energy: -75.009811 where: bonds (distance) C4'-P energy: -13.476 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -7.058 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -142.793137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.793137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.806887 (E_RNA) where: Base-Base interactions energy: -74.262 where: short stacking energy: -46.996 Base-Backbone interact. energy: -0.225 local terms energy: -68.319942 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -13.388 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -9.701 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: 40 Temperature: 0.900000 Total energy: -293.623703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.623703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.623703 (E_RNA) where: Base-Base interactions energy: -179.284 where: short stacking energy: -98.188 Base-Backbone interact. energy: -0.068 local terms energy: -114.271372 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -31.675 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: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -293.837253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.837253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.880961 (E_RNA) where: Base-Base interactions energy: -177.696 where: short stacking energy: -97.692 Base-Backbone interact. energy: -0.009 local terms energy: -116.175733 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -32.236 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: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -279.996663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.996663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.001976 (E_RNA) where: Base-Base interactions energy: -170.388 where: short stacking energy: -93.950 Base-Backbone interact. energy: -0.026 local terms energy: -109.588250 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -26.042 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: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -238.551286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.551286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.625089 (E_RNA) where: Base-Base interactions energy: -147.074 where: short stacking energy: -58.341 Base-Backbone interact. energy: -1.410 local terms energy: -90.141036 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -13.994 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: 40 Temperature: 1.100000 Total energy: -173.918873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.918873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.918873 (E_RNA) where: Base-Base interactions energy: -92.154 where: short stacking energy: -58.435 Base-Backbone interact. energy: -0.458 local terms energy: -81.306338 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -4.386 tors. eta vs tors. theta energy: -14.015 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: 6, replica: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -180.943368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.943368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.051254 (E_RNA) where: Base-Base interactions energy: -107.387 where: short stacking energy: -69.200 Base-Backbone interact. energy: 0.268 local terms energy: -73.932681 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -3.682 tors. eta vs tors. theta energy: -14.939 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -182.377317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.377317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.456711 (E_RNA) where: Base-Base interactions energy: -94.117 where: short stacking energy: -54.382 Base-Backbone interact. energy: -0.111 local terms energy: -88.229058 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -16.557 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: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -145.275835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.275835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.275835 (E_RNA) where: Base-Base interactions energy: -78.476 where: short stacking energy: -41.422 Base-Backbone interact. energy: -0.382 local terms energy: -66.417765 where: bonds (distance) C4'-P energy: -10.923 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -5.938 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: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -145.626576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.626576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.626576 (E_RNA) where: Base-Base interactions energy: -74.355 where: short stacking energy: -43.207 Base-Backbone interact. energy: -0.659 local terms energy: -70.612991 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -9.170 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: 10, replica: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -118.184434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.184434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.974537 (E_RNA) where: Base-Base interactions energy: -63.527 where: short stacking energy: -28.669 Base-Backbone interact. energy: -0.075 local terms energy: -55.371806 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -12.754 flat angles P-C4'-P energy: -6.551 tors. eta vs tors. theta energy: 3.414 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -297.556050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.556050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.556050 (E_RNA) where: Base-Base interactions energy: -190.072 where: short stacking energy: -113.796 Base-Backbone interact. energy: -0.134 local terms energy: -107.349552 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -26.858 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: 2, replica: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -272.583835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.583835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.583835 (E_RNA) where: Base-Base interactions energy: -169.660 where: short stacking energy: -86.131 Base-Backbone interact. energy: -0.258 local terms energy: -102.666143 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -29.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -265.928122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.928122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.992365 (E_RNA) where: Base-Base interactions energy: -170.087 where: short stacking energy: -92.836 Base-Backbone interact. energy: -0.040 local terms energy: -95.865959 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -24.061 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: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -240.657361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.657361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.668271 (E_RNA) where: Base-Base interactions energy: -151.660 where: short stacking energy: -69.399 Base-Backbone interact. energy: -0.260 local terms energy: -88.747493 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -17.252 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: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -171.656009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.656009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.883364 (E_RNA) where: Base-Base interactions energy: -96.908 where: short stacking energy: -60.218 Base-Backbone interact. energy: -0.085 local terms energy: -74.890715 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -7.151 tors. eta vs tors. theta energy: -10.964 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: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -171.850059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.850059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.942285 (E_RNA) where: Base-Base interactions energy: -88.004 where: short stacking energy: -57.763 Base-Backbone interact. energy: -0.308 local terms energy: -83.631023 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -12.605 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: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -171.171433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.171433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.171433 (E_RNA) where: Base-Base interactions energy: -99.575 where: short stacking energy: -59.166 Base-Backbone interact. energy: -0.299 local terms energy: -71.298261 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -14.770 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -9.603 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: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -138.492589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.492589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.690875 (E_RNA) where: Base-Base interactions energy: -69.874 where: short stacking energy: -40.426 Base-Backbone interact. energy: -0.630 local terms energy: -68.187265 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -9.125 tors. eta vs tors. theta energy: -1.708 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: 9, replica: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -142.634825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.634825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.725197 (E_RNA) where: Base-Base interactions energy: -73.169 where: short stacking energy: -47.964 Base-Backbone interact. energy: -0.267 local terms energy: -69.288532 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -7.956 tors. eta vs tors. theta energy: -4.433 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: 41 Temperature: 1.350000 Total energy: -142.474860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.474860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.533082 (E_RNA) where: Base-Base interactions energy: -73.115 where: short stacking energy: -39.704 Base-Backbone interact. energy: 2.496 local terms energy: -71.914260 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -12.726 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -292.042821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.042821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.042821 (E_RNA) where: Base-Base interactions energy: -176.069 where: short stacking energy: -95.520 Base-Backbone interact. energy: -0.001 local terms energy: -115.972667 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -31.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -293.718812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.718812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.740011 (E_RNA) where: Base-Base interactions energy: -184.471 where: short stacking energy: -98.088 Base-Backbone interact. energy: -0.060 local terms energy: -109.208969 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -30.355 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -275.621924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.621924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.657280 (E_RNA) where: Base-Base interactions energy: -178.459 where: short stacking energy: -90.076 Base-Backbone interact. energy: -0.339 local terms energy: -96.859762 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -23.079 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: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -229.289980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.289980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.330442 (E_RNA) where: Base-Base interactions energy: -148.777 where: short stacking energy: -70.316 Base-Backbone interact. energy: -0.430 local terms energy: -80.123762 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -6.237 tors. eta vs tors. theta energy: -15.443 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: 42 Temperature: 1.100000 Total energy: -172.150555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.150555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.341543 (E_RNA) where: Base-Base interactions energy: -88.610 where: short stacking energy: -59.773 Base-Backbone interact. energy: -0.193 local terms energy: -83.538049 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -11.627 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: 6, replica: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -174.180097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.180097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.231313 (E_RNA) where: Base-Base interactions energy: -100.489 where: short stacking energy: -63.985 Base-Backbone interact. energy: -0.129 local terms energy: -73.613066 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -8.672 tors. eta vs tors. theta energy: -12.469 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: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -151.841362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.841362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.137160 (E_RNA) where: Base-Base interactions energy: -84.619 where: short stacking energy: -48.333 Base-Backbone interact. energy: 0.385 local terms energy: -67.902774 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -3.419 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: 8, replica: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -153.785581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.785581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.785581 (E_RNA) where: Base-Base interactions energy: -78.416 where: short stacking energy: -48.822 Base-Backbone interact. energy: -0.314 local terms energy: -75.055255 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -4.448 tors. eta vs tors. theta energy: -9.736 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: 9, replica: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -141.175212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.175212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.521120 (E_RNA) where: Base-Base interactions energy: -72.981 where: short stacking energy: -44.213 Base-Backbone interact. energy: -0.526 local terms energy: -68.013637 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -4.249 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -131.007085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.007085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.017768 (E_RNA) where: Base-Base interactions energy: -70.715 where: short stacking energy: -37.949 Base-Backbone interact. energy: 1.844 local terms energy: -62.146465 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -13.871 flat angles P-C4'-P energy: -8.868 tors. eta vs tors. theta energy: -0.583 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: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -283.521660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.521660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.521660 (E_RNA) where: Base-Base interactions energy: -184.560 where: short stacking energy: -100.034 Base-Backbone interact. energy: -0.065 local terms energy: -98.895898 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -26.633 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: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -287.721344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.721344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.732978 (E_RNA) where: Base-Base interactions energy: -176.499 where: short stacking energy: -105.942 Base-Backbone interact. energy: -0.025 local terms energy: -111.209508 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -31.380 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: 43 Temperature: 1.000000 Total energy: -284.741654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.741654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.168058 (E_RNA) where: Base-Base interactions energy: -181.311 where: short stacking energy: -89.475 Base-Backbone interact. energy: -0.017 local terms energy: -103.840007 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -26.867 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: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -211.937807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.937807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.147782 (E_RNA) where: Base-Base interactions energy: -133.065 where: short stacking energy: -65.649 Base-Backbone interact. energy: -0.418 local terms energy: -78.665158 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -12.642 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -9.517 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -187.054449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.054449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.054449 (E_RNA) where: Base-Base interactions energy: -107.104 where: short stacking energy: -44.265 Base-Backbone interact. energy: -0.130 local terms energy: -79.820054 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -6.819 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: 6, replica: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -196.489207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.489207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.533713 (E_RNA) where: Base-Base interactions energy: -107.474 where: short stacking energy: -71.381 Base-Backbone interact. energy: -0.114 local terms energy: -88.946508 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -19.832 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: 43 Temperature: 1.200000 Total energy: -173.016486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.016486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.109040 (E_RNA) where: Base-Base interactions energy: -91.432 where: short stacking energy: -63.492 Base-Backbone interact. energy: -0.007 local terms energy: -81.669269 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -13.100 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: 43 Temperature: 1.250000 Total energy: -142.988831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.988831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.226049 (E_RNA) where: Base-Base interactions energy: -72.336 where: short stacking energy: -39.525 Base-Backbone interact. energy: 0.550 local terms energy: -71.440422 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -4.852 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: 9, replica: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -156.639866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.639866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.639866 (E_RNA) where: Base-Base interactions energy: -91.938 where: short stacking energy: -48.001 Base-Backbone interact. energy: -0.280 local terms energy: -64.422235 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -5.484 tors. eta vs tors. theta energy: -3.482 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: 10, replica: 1 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -125.116256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.116256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.116256 (E_RNA) where: Base-Base interactions energy: -58.379 where: short stacking energy: -32.894 Base-Backbone interact. energy: 0.094 local terms energy: -66.830531 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: 5.036 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: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -293.761010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.761010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.771389 (E_RNA) where: Base-Base interactions energy: -178.483 where: short stacking energy: -107.800 Base-Backbone interact. energy: -0.003 local terms energy: -115.285352 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -30.497 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: 44 Temperature: 0.950000 Total energy: -279.115647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.115647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.150618 (E_RNA) where: Base-Base interactions energy: -168.277 where: short stacking energy: -93.452 Base-Backbone interact. energy: -0.019 local terms energy: -110.854745 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -27.820 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: 44 Temperature: 1.000000 Total energy: -285.608137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.608137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.634058 (E_RNA) where: Base-Base interactions energy: -177.278 where: short stacking energy: -97.650 Base-Backbone interact. energy: -0.028 local terms energy: -108.327994 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -30.541 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: 44 Temperature: 1.050000 Total energy: -262.383625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.383625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.383625 (E_RNA) where: Base-Base interactions energy: -167.636 where: short stacking energy: -90.673 Base-Backbone interact. energy: -0.161 local terms energy: -94.586272 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -22.569 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: 5, replica: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -195.437825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.437825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.608758 (E_RNA) where: Base-Base interactions energy: -103.609 where: short stacking energy: -63.766 Base-Backbone interact. energy: -0.230 local terms energy: -91.769535 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -16.375 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: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -161.280303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.280303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.389408 (E_RNA) where: Base-Base interactions energy: -80.786 where: short stacking energy: -51.360 Base-Backbone interact. energy: -0.700 local terms energy: -79.903365 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -7.860 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: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -159.820586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.820586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.820586 (E_RNA) where: Base-Base interactions energy: -85.567 where: short stacking energy: -57.453 Base-Backbone interact. energy: 0.975 local terms energy: -75.229232 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -7.754 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: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -149.400077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.400077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.400077 (E_RNA) where: Base-Base interactions energy: -81.064 where: short stacking energy: -47.009 Base-Backbone interact. energy: 0.195 local terms energy: -68.530720 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -12.728 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -4.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -147.153522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.153522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.263813 (E_RNA) where: Base-Base interactions energy: -70.299 where: short stacking energy: -40.353 Base-Backbone interact. energy: 2.626 local terms energy: -79.590895 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -5.160 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -144.298517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.298517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.310929 (E_RNA) where: Base-Base interactions energy: -74.046 where: short stacking energy: -38.481 Base-Backbone interact. energy: -0.083 local terms energy: -70.181618 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -4.801 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: 45 Temperature: 0.900000 Total energy: -291.181143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.181143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.211808 (E_RNA) where: Base-Base interactions energy: -181.197 where: short stacking energy: -101.107 Base-Backbone interact. energy: -0.062 local terms energy: -109.952719 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -28.868 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: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -282.947082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.947082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.411357 (E_RNA) where: Base-Base interactions energy: -184.730 where: short stacking energy: -108.350 Base-Backbone interact. energy: -0.040 local terms energy: -98.641577 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -27.602 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: 3, replica: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -275.694504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.694504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.702537 (E_RNA) where: Base-Base interactions energy: -163.590 where: short stacking energy: -95.990 Base-Backbone interact. energy: -0.144 local terms energy: -111.968337 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -27.048 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -259.656125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.656125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.707493 (E_RNA) where: Base-Base interactions energy: -161.521 where: short stacking energy: -85.294 Base-Backbone interact. energy: -0.249 local terms energy: -97.938016 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -21.446 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: 5, replica: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -194.930661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.930661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.940130 (E_RNA) where: Base-Base interactions energy: -111.298 where: short stacking energy: -63.330 Base-Backbone interact. energy: -0.190 local terms energy: -83.451637 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -8.400 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: 6 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -177.950284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.950284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.950284 (E_RNA) where: Base-Base interactions energy: -103.520 where: short stacking energy: -46.907 Base-Backbone interact. energy: -0.412 local terms energy: -74.017744 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -3.909 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: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -155.346364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.346364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.394795 (E_RNA) where: Base-Base interactions energy: -81.079 where: short stacking energy: -44.418 Base-Backbone interact. energy: -0.289 local terms energy: -74.026559 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -5.576 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: 45 Temperature: 1.250000 Total energy: -146.335637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.335637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.335637 (E_RNA) where: Base-Base interactions energy: -83.643 where: short stacking energy: -48.497 Base-Backbone interact. energy: -0.306 local terms energy: -62.386898 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -1.723 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: 9, replica: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -138.973496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.973496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.973496 (E_RNA) where: Base-Base interactions energy: -66.421 where: short stacking energy: -41.852 Base-Backbone interact. energy: -0.368 local terms energy: -72.185371 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -12.742 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -1.077 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: 10, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -134.070722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.070722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.216311 (E_RNA) where: Base-Base interactions energy: -73.373 where: short stacking energy: -41.724 Base-Backbone interact. energy: 0.360 local terms energy: -61.203106 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -7.502 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: 46 Temperature: 0.900000 Total energy: -294.275594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.275594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.458704 (E_RNA) where: Base-Base interactions energy: -184.371 where: short stacking energy: -105.754 Base-Backbone interact. energy: -0.148 local terms energy: -109.940143 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -28.669 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: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -287.484676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.484676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.487230 (E_RNA) where: Base-Base interactions energy: -179.060 where: short stacking energy: -94.976 Base-Backbone interact. energy: -0.115 local terms energy: -108.313123 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -27.683 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: 3, replica: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -274.722550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.722550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.752498 (E_RNA) where: Base-Base interactions energy: -175.198 where: short stacking energy: -94.879 Base-Backbone interact. energy: -0.177 local terms energy: -99.378104 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -25.317 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: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -257.115195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.115195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.222902 (E_RNA) where: Base-Base interactions energy: -159.331 where: short stacking energy: -81.495 Base-Backbone interact. energy: -0.154 local terms energy: -97.738378 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -21.516 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: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -182.018198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.018198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.018198 (E_RNA) where: Base-Base interactions energy: -102.111 where: short stacking energy: -52.485 Base-Backbone interact. energy: 1.600 local terms energy: -81.507252 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -8.801 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: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -197.565699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.565699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.617200 (E_RNA) where: Base-Base interactions energy: -114.137 where: short stacking energy: -59.539 Base-Backbone interact. energy: -0.715 local terms energy: -82.764352 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -14.672 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -10.653 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: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -142.586925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.586925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.952392 (E_RNA) where: Base-Base interactions energy: -68.505 where: short stacking energy: -45.974 Base-Backbone interact. energy: -0.972 local terms energy: -73.475852 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -6.062 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: 8, replica: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -142.206894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.206894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.229277 (E_RNA) where: Base-Base interactions energy: -65.005 where: short stacking energy: -35.241 Base-Backbone interact. energy: 0.813 local terms energy: -78.036973 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -2.630 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: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -139.111975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.111975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.111975 (E_RNA) where: Base-Base interactions energy: -70.304 where: short stacking energy: -39.350 Base-Backbone interact. energy: -0.220 local terms energy: -68.588373 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -11.320 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: 10, replica: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -154.300089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.300089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.320810 (E_RNA) where: Base-Base interactions energy: -87.992 where: short stacking energy: -39.834 Base-Backbone interact. energy: -0.522 local terms energy: -65.807057 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -6.988 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: 47 Temperature: 0.900000 Total energy: -303.692887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.692887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.816312 (E_RNA) where: Base-Base interactions energy: -189.611 where: short stacking energy: -107.101 Base-Backbone interact. energy: -0.035 local terms energy: -114.170923 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -28.502 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: 2, replica: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -284.957831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.957831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.216974 (E_RNA) where: Base-Base interactions energy: -178.668 where: short stacking energy: -101.563 Base-Backbone interact. energy: -0.010 local terms energy: -106.538616 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -28.930 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: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -279.310517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.310517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.376106 (E_RNA) where: Base-Base interactions energy: -176.067 where: short stacking energy: -102.219 Base-Backbone interact. energy: -0.014 local terms energy: -103.294904 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -29.999 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -254.546549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.546549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.546549 (E_RNA) where: Base-Base interactions energy: -154.436 where: short stacking energy: -80.256 Base-Backbone interact. energy: 0.003 local terms energy: -100.114098 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -21.663 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: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -179.443587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.443587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.443587 (E_RNA) where: Base-Base interactions energy: -91.510 where: short stacking energy: -49.933 Base-Backbone interact. energy: -0.350 local terms energy: -87.583198 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -13.126 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: 6, replica: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -168.965455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.965455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.057627 (E_RNA) where: Base-Base interactions energy: -88.041 where: short stacking energy: -57.471 Base-Backbone interact. energy: -1.308 local terms energy: -79.709572 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -7.246 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: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -171.634087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.634087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.690934 (E_RNA) where: Base-Base interactions energy: -88.084 where: short stacking energy: -60.305 Base-Backbone interact. energy: 1.882 local terms energy: -85.488651 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -11.394 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: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -147.861998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.861998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.861998 (E_RNA) where: Base-Base interactions energy: -64.803 where: short stacking energy: -40.295 Base-Backbone interact. energy: 0.694 local terms energy: -83.753468 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -6.771 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: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -148.358172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.358172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.426013 (E_RNA) where: Base-Base interactions energy: -71.416 where: short stacking energy: -47.703 Base-Backbone interact. energy: -0.186 local terms energy: -76.824280 where: bonds (distance) C4'-P energy: -11.201 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -9.069 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -152.715134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.715134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.875433 (E_RNA) where: Base-Base interactions energy: -92.504 where: short stacking energy: -54.598 Base-Backbone interact. energy: -0.241 local terms energy: -60.130832 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -13.099 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -6.522 tors. eta vs tors. theta energy: -7.527 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: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -305.960937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.960937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.976674 (E_RNA) where: Base-Base interactions energy: -188.765 where: short stacking energy: -107.576 Base-Backbone interact. energy: -0.006 local terms energy: -117.205474 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -34.338 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: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -282.417685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.417685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.523127 (E_RNA) where: Base-Base interactions energy: -179.638 where: short stacking energy: -89.980 Base-Backbone interact. energy: -0.093 local terms energy: -102.792078 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -24.105 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -253.687853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.687853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.687853 (E_RNA) where: Base-Base interactions energy: -163.046 where: short stacking energy: -84.447 Base-Backbone interact. energy: -0.292 local terms energy: -90.350242 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -24.037 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: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -265.848330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.848330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.895056 (E_RNA) where: Base-Base interactions energy: -169.548 where: short stacking energy: -91.525 Base-Backbone interact. energy: -0.117 local terms energy: -96.229459 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -24.628 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: 48 Temperature: 1.100000 Total energy: -178.470386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.470386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.470386 (E_RNA) where: Base-Base interactions energy: -105.334 where: short stacking energy: -49.398 Base-Backbone interact. energy: -0.686 local terms energy: -72.449690 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -1.221 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: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -169.145965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.145965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.228258 (E_RNA) where: Base-Base interactions energy: -96.081 where: short stacking energy: -47.198 Base-Backbone interact. energy: -0.453 local terms energy: -72.694290 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -6.895 tors. eta vs tors. theta energy: -8.164 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -162.974762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.974762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.996414 (E_RNA) where: Base-Base interactions energy: -85.665 where: short stacking energy: -52.609 Base-Backbone interact. energy: 0.729 local terms energy: -78.060281 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -8.313 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: 48 Temperature: 1.250000 Total energy: -150.761056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.761056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.793446 (E_RNA) where: Base-Base interactions energy: -82.114 where: short stacking energy: -52.659 Base-Backbone interact. energy: -0.152 local terms energy: -68.527719 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -14.068 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -7.742 tors. eta vs tors. theta energy: -8.223 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: 48 Temperature: 1.300000 Total energy: -163.315221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.315221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.450855 (E_RNA) where: Base-Base interactions energy: -85.364 where: short stacking energy: -56.973 Base-Backbone interact. energy: -0.144 local terms energy: -77.943257 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -10.483 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -148.911529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.911529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.911529 (E_RNA) where: Base-Base interactions energy: -75.084 where: short stacking energy: -35.589 Base-Backbone interact. energy: -0.408 local terms energy: -73.419779 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -16.257 flat angles C4'-P-C4' energy: -15.849 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -7.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -304.490545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.490545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.510507 (E_RNA) where: Base-Base interactions energy: -188.753 where: short stacking energy: -104.764 Base-Backbone interact. energy: -0.013 local terms energy: -115.745054 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -31.899 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: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -288.263158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.263158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.267471 (E_RNA) where: Base-Base interactions energy: -177.664 where: short stacking energy: -90.006 Base-Backbone interact. energy: -0.048 local terms energy: -110.556152 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -32.148 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: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -254.318571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.318571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.318571 (E_RNA) where: Base-Base interactions energy: -157.353 where: short stacking energy: -90.155 Base-Backbone interact. energy: -0.263 local terms energy: -96.703364 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -14.375 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: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -263.107962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.107962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.149801 (E_RNA) where: Base-Base interactions energy: -167.142 where: short stacking energy: -86.474 Base-Backbone interact. energy: -0.147 local terms energy: -95.861022 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -23.605 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: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -193.277018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.277018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.291015 (E_RNA) where: Base-Base interactions energy: -112.201 where: short stacking energy: -56.839 Base-Backbone interact. energy: 2.060 local terms energy: -83.150390 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -6.147 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: 49 Temperature: 1.150000 Total energy: -186.245705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.245705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.245705 (E_RNA) where: Base-Base interactions energy: -88.208 where: short stacking energy: -60.848 Base-Backbone interact. energy: -0.539 local terms energy: -97.499470 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -17.355 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: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -170.452537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.452537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.496166 (E_RNA) where: Base-Base interactions energy: -91.160 where: short stacking energy: -55.700 Base-Backbone interact. energy: -0.271 local terms energy: -79.065195 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -12.902 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -158.496211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.496211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.518483 (E_RNA) where: Base-Base interactions energy: -88.059 where: short stacking energy: -60.220 Base-Backbone interact. energy: -0.135 local terms energy: -70.324878 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -5.751 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: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -160.755547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.755547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.976094 (E_RNA) where: Base-Base interactions energy: -78.511 where: short stacking energy: -51.026 Base-Backbone interact. energy: 0.172 local terms energy: -82.636628 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -14.814 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -149.117519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.117519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.137490 (E_RNA) where: Base-Base interactions energy: -79.382 where: short stacking energy: -37.271 Base-Backbone interact. energy: -0.070 local terms energy: -69.685563 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -7.047 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -298.168241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.168241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.177122 (E_RNA) where: Base-Base interactions energy: -184.724 where: short stacking energy: -106.174 Base-Backbone interact. energy: -0.104 local terms energy: -113.349406 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -28.965 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: 50 Temperature: 0.950000 Total energy: -286.978136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.978136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.999606 (E_RNA) where: Base-Base interactions energy: -175.975 where: short stacking energy: -93.851 Base-Backbone interact. energy: -0.004 local terms energy: -111.020695 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -29.047 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: 50 Temperature: 1.000000 Total energy: -278.594866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.594866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.631338 (E_RNA) where: Base-Base interactions energy: -173.092 where: short stacking energy: -95.284 Base-Backbone interact. energy: -0.039 local terms energy: -105.499664 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -25.299 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -258.104873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.104873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.105794 (E_RNA) where: Base-Base interactions energy: -163.561 where: short stacking energy: -79.891 Base-Backbone interact. energy: -0.107 local terms energy: -94.437651 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: -24.726 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -183.657196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.657196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.681597 (E_RNA) where: Base-Base interactions energy: -91.972 where: short stacking energy: -59.629 Base-Backbone interact. energy: -0.195 local terms energy: -91.514093 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -12.696 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -175.759932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.759932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.759932 (E_RNA) where: Base-Base interactions energy: -96.215 where: short stacking energy: -48.003 Base-Backbone interact. energy: -0.718 local terms energy: -78.826865 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -10.977 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -10.999 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: 7, replica: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -159.368406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.368406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.368406 (E_RNA) where: Base-Base interactions energy: -89.166 where: short stacking energy: -64.212 Base-Backbone interact. energy: -0.073 local terms energy: -70.129439 where: bonds (distance) C4'-P energy: -12.954 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -11.617 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: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -146.083853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.083853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.083853 (E_RNA) where: Base-Base interactions energy: -68.427 where: short stacking energy: -42.741 Base-Backbone interact. energy: -0.138 local terms energy: -77.519074 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -11.738 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: 9, replica: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -137.036187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.036187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.082401 (E_RNA) where: Base-Base interactions energy: -70.747 where: short stacking energy: -45.829 Base-Backbone interact. energy: -0.550 local terms energy: -65.785057 where: bonds (distance) C4'-P energy: -13.500 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -2.368 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: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -126.794452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.794452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.801377 (E_RNA) where: Base-Base interactions energy: -55.245 where: short stacking energy: -27.649 Base-Backbone interact. energy: -1.268 local terms energy: -70.288421 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -16.621 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: 0.297 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: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -299.405004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.405004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.489375 (E_RNA) where: Base-Base interactions energy: -187.674 where: short stacking energy: -103.923 Base-Backbone interact. energy: -0.037 local terms energy: -111.778662 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -30.482 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: 51 Temperature: 0.950000 Total energy: -284.609018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.609018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.621163 (E_RNA) where: Base-Base interactions energy: -172.693 where: short stacking energy: -97.872 Base-Backbone interact. energy: -0.004 local terms energy: -111.924000 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -26.427 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: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -265.119858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.119858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.119858 (E_RNA) where: Base-Base interactions energy: -162.746 where: short stacking energy: -91.955 Base-Backbone interact. energy: -0.135 local terms energy: -102.239538 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -26.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -277.878910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.878910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.932745 (E_RNA) where: Base-Base interactions energy: -176.404 where: short stacking energy: -95.133 Base-Backbone interact. energy: -0.079 local terms energy: -101.449640 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -25.379 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -186.733736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.733736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.733736 (E_RNA) where: Base-Base interactions energy: -101.385 where: short stacking energy: -67.415 Base-Backbone interact. energy: -0.623 local terms energy: -84.725254 where: bonds (distance) C4'-P energy: -11.902 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -18.051 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: 6, replica: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -170.165243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.165243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.204737 (E_RNA) where: Base-Base interactions energy: -94.775 where: short stacking energy: -61.102 Base-Backbone interact. energy: -0.098 local terms energy: -75.331714 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -8.350 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: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -160.616377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.616377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.616377 (E_RNA) where: Base-Base interactions energy: -80.440 where: short stacking energy: -52.807 Base-Backbone interact. energy: -0.029 local terms energy: -80.147442 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -9.945 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: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -147.274243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.274243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.405166 (E_RNA) where: Base-Base interactions energy: -79.079 where: short stacking energy: -56.409 Base-Backbone interact. energy: -0.231 local terms energy: -68.095075 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -8.397 tors. eta vs tors. theta energy: -2.274 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: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -144.155156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.155156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.155156 (E_RNA) where: Base-Base interactions energy: -71.389 where: short stacking energy: -43.183 Base-Backbone interact. energy: -0.193 local terms energy: -72.573081 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -11.092 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -7.112 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: 10, replica: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -138.681166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.681166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.681166 (E_RNA) where: Base-Base interactions energy: -75.266 where: short stacking energy: -46.517 Base-Backbone interact. energy: 1.241 local terms energy: -64.656809 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -13.429 flat angles P-C4'-P energy: 0.482 tors. eta vs tors. theta energy: -11.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -314.817482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.817482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.817482 (E_RNA) where: Base-Base interactions energy: -194.852 where: short stacking energy: -106.852 Base-Backbone interact. energy: -0.007 local terms energy: -119.958321 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -31.831 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: 2, replica: 3 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -287.055341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.055341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.055341 (E_RNA) where: Base-Base interactions energy: -176.978 where: short stacking energy: -98.673 Base-Backbone interact. energy: -0.002 local terms energy: -110.075275 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -34.628 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: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -260.167695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.167695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.167695 (E_RNA) where: Base-Base interactions energy: -163.577 where: short stacking energy: -82.364 Base-Backbone interact. energy: -0.026 local terms energy: -96.564451 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -20.151 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: 4, replica: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -264.336573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.336573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.336573 (E_RNA) where: Base-Base interactions energy: -164.039 where: short stacking energy: -89.757 Base-Backbone interact. energy: -0.195 local terms energy: -100.102276 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -24.672 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: 5, replica: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -173.619198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.619198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.619198 (E_RNA) where: Base-Base interactions energy: -90.152 where: short stacking energy: -64.111 Base-Backbone interact. energy: -0.611 local terms energy: -82.855938 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -15.318 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: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -189.731754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.731754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.754827 (E_RNA) where: Base-Base interactions energy: -110.598 where: short stacking energy: -67.593 Base-Backbone interact. energy: 0.147 local terms energy: -79.303910 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -12.553 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: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -168.112355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.112355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.112355 (E_RNA) where: Base-Base interactions energy: -96.172 where: short stacking energy: -46.491 Base-Backbone interact. energy: -0.466 local terms energy: -71.473444 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -11.325 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -15.438 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: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -140.575833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.575833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.638843 (E_RNA) where: Base-Base interactions energy: -68.905 where: short stacking energy: -33.380 Base-Backbone interact. energy: -0.610 local terms energy: -71.123609 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -7.350 tors. eta vs tors. theta energy: 2.675 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: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -153.206565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.206565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.292659 (E_RNA) where: Base-Base interactions energy: -77.077 where: short stacking energy: -53.442 Base-Backbone interact. energy: -0.483 local terms energy: -75.733014 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -7.584 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -143.416666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.416666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.429084 (E_RNA) where: Base-Base interactions energy: -74.263 where: short stacking energy: -43.546 Base-Backbone interact. energy: -0.464 local terms energy: -68.701925 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -3.874 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: 53 Temperature: 0.900000 Total energy: -300.606548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.606548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.673316 (E_RNA) where: Base-Base interactions energy: -183.876 where: short stacking energy: -110.722 Base-Backbone interact. energy: -0.142 local terms energy: -116.655381 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -34.764 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: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -288.296718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.296718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.397488 (E_RNA) where: Base-Base interactions energy: -180.008 where: short stacking energy: -104.639 Base-Backbone interact. energy: -0.532 local terms energy: -107.857472 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -27.583 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -276.190858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.190858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.190858 (E_RNA) where: Base-Base interactions energy: -173.383 where: short stacking energy: -100.834 Base-Backbone interact. energy: -0.097 local terms energy: -102.710999 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -29.463 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: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -269.121473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.121473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.290886 (E_RNA) where: Base-Base interactions energy: -170.394 where: short stacking energy: -94.644 Base-Backbone interact. energy: -0.082 local terms energy: -98.815110 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -25.198 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: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -191.669942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.669942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.689916 (E_RNA) where: Base-Base interactions energy: -103.288 where: short stacking energy: -67.738 Base-Backbone interact. energy: -0.108 local terms energy: -88.293253 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -21.707 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: 53 Temperature: 1.150000 Total energy: -150.504147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.504147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.535797 (E_RNA) where: Base-Base interactions energy: -83.507 where: short stacking energy: -54.420 Base-Backbone interact. energy: 3.455 local terms energy: -70.484086 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -14.675 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: -13.986 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: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -184.978032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.978032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.983728 (E_RNA) where: Base-Base interactions energy: -102.591 where: short stacking energy: -62.773 Base-Backbone interact. energy: 0.027 local terms energy: -82.419927 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -14.122 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: 53 Temperature: 1.250000 Total energy: -180.752198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.752198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.770717 (E_RNA) where: Base-Base interactions energy: -95.195 where: short stacking energy: -58.472 Base-Backbone interact. energy: -0.135 local terms energy: -85.440667 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -13.709 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -138.937008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.937008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.937008 (E_RNA) where: Base-Base interactions energy: -70.245 where: short stacking energy: -40.047 Base-Backbone interact. energy: -0.247 local terms energy: -68.444966 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -4.187 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: 10, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -136.357623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.357623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.776691 (E_RNA) where: Base-Base interactions energy: -77.429 where: short stacking energy: -39.804 Base-Backbone interact. energy: -0.995 local terms energy: -58.353293 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -11.880 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -1.809 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -284.386540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.386540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.660036 (E_RNA) where: Base-Base interactions energy: -174.316 where: short stacking energy: -98.877 Base-Backbone interact. energy: -0.111 local terms energy: -110.233472 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -25.335 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: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -271.405509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.405509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.485231 (E_RNA) where: Base-Base interactions energy: -174.551 where: short stacking energy: -95.100 Base-Backbone interact. energy: -0.065 local terms energy: -96.869000 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -8.474 tors. eta vs tors. theta energy: -25.791 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: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -266.730745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.730745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.730745 (E_RNA) where: Base-Base interactions energy: -167.119 where: short stacking energy: -88.228 Base-Backbone interact. energy: -0.120 local terms energy: -99.491493 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -25.981 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: 4, replica: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -266.143066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.143066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.944959 (E_RNA) where: Base-Base interactions energy: -165.875 where: short stacking energy: -90.164 Base-Backbone interact. energy: -0.174 local terms energy: -100.895948 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -28.884 Dist. restrs. and SS energy: 0.802 (S_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: 54 Temperature: 1.100000 Total energy: -177.472345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.472345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.472345 (E_RNA) where: Base-Base interactions energy: -99.404 where: short stacking energy: -64.749 Base-Backbone interact. energy: 0.356 local terms energy: -78.423517 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -13.107 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: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -169.507406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.507406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.534783 (E_RNA) where: Base-Base interactions energy: -91.656 where: short stacking energy: -60.292 Base-Backbone interact. energy: 1.153 local terms energy: -79.031434 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -15.105 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -10.835 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: 54 Temperature: 1.200000 Total energy: -180.501952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.501952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.523760 (E_RNA) where: Base-Base interactions energy: -104.875 where: short stacking energy: -54.483 Base-Backbone interact. energy: -0.213 local terms energy: -75.436367 where: bonds (distance) C4'-P energy: -12.623 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -14.956 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: 54 Temperature: 1.250000 Total energy: -145.973374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.973374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.199143 (E_RNA) where: Base-Base interactions energy: -80.014 where: short stacking energy: -38.878 Base-Backbone interact. energy: -0.111 local terms energy: -66.073517 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -10.048 flat angles C4'-P-C4' energy: -13.648 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -7.224 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: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -141.169101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.169101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.169101 (E_RNA) where: Base-Base interactions energy: -73.295 where: short stacking energy: -42.173 Base-Backbone interact. energy: 0.045 local terms energy: -67.918704 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -4.230 tors. eta vs tors. theta energy: -11.059 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: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -138.275952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.275952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.293451 (E_RNA) where: Base-Base interactions energy: -70.604 where: short stacking energy: -44.046 Base-Backbone interact. energy: -0.217 local terms energy: -67.472833 where: bonds (distance) C4'-P energy: -14.398 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -15.452 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -8.079 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: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -290.890220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.890220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.890220 (E_RNA) where: Base-Base interactions energy: -177.635 where: short stacking energy: -100.792 Base-Backbone interact. energy: -0.058 local terms energy: -113.196972 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -17.223 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: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -275.456332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.456332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.456332 (E_RNA) where: Base-Base interactions energy: -172.167 where: short stacking energy: -96.699 Base-Backbone interact. energy: 0.193 local terms energy: -103.482748 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -15.299 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -28.402 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: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -265.644643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.644643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.690718 (E_RNA) where: Base-Base interactions energy: -160.953 where: short stacking energy: -93.280 Base-Backbone interact. energy: -0.012 local terms energy: -104.725465 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -25.468 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: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -257.090491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.090491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.090491 (E_RNA) where: Base-Base interactions energy: -164.887 where: short stacking energy: -87.146 Base-Backbone interact. energy: -0.337 local terms energy: -91.866575 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -19.107 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: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -167.485841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.485841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.535535 (E_RNA) where: Base-Base interactions energy: -97.094 where: short stacking energy: -51.389 Base-Backbone interact. energy: -0.370 local terms energy: -70.070644 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -6.465 tors. eta vs tors. theta energy: -4.853 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: 55 Temperature: 1.150000 Total energy: -216.363982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.363982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.421785 (E_RNA) where: Base-Base interactions energy: -139.889 where: short stacking energy: -72.052 Base-Backbone interact. energy: -0.036 local terms energy: -76.496239 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -12.320 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -17.237 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: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -157.624590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.624590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.624590 (E_RNA) where: Base-Base interactions energy: -92.532 where: short stacking energy: -62.276 Base-Backbone interact. energy: 0.154 local terms energy: -65.246601 where: bonds (distance) C4'-P energy: -7.996 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -12.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -150.065300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.065300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.132656 (E_RNA) where: Base-Base interactions energy: -80.932 where: short stacking energy: -48.962 Base-Backbone interact. energy: -0.090 local terms energy: -69.111287 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -16.810 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -8.295 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: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -134.730859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.730859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.730859 (E_RNA) where: Base-Base interactions energy: -64.096 where: short stacking energy: -32.531 Base-Backbone interact. energy: -1.128 local terms energy: -69.506695 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -2.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -139.779326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.779326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.779326 (E_RNA) where: Base-Base interactions energy: -67.488 where: short stacking energy: -35.248 Base-Backbone interact. energy: -0.402 local terms energy: -71.889025 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -4.127 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: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -282.386246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.386246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.401212 (E_RNA) where: Base-Base interactions energy: -178.009 where: short stacking energy: -104.642 Base-Backbone interact. energy: -0.082 local terms energy: -104.310368 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -30.118 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: 56 Temperature: 0.950000 Total energy: -278.299646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.299646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.436445 (E_RNA) where: Base-Base interactions energy: -173.645 where: short stacking energy: -99.032 Base-Backbone interact. energy: -0.005 local terms energy: -104.785810 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -29.864 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: 3, replica: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -279.998778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.998778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.998778 (E_RNA) where: Base-Base interactions energy: -167.432 where: short stacking energy: -91.013 Base-Backbone interact. energy: -0.031 local terms energy: -112.535895 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -16.174 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: 4, replica: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -260.181311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.181311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.191288 (E_RNA) where: Base-Base interactions energy: -168.896 where: short stacking energy: -94.695 Base-Backbone interact. energy: 0.419 local terms energy: -91.714241 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -21.442 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: 56 Temperature: 1.100000 Total energy: -260.345601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.345601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.345601 (E_RNA) where: Base-Base interactions energy: -158.805 where: short stacking energy: -89.046 Base-Backbone interact. energy: -0.025 local terms energy: -101.515798 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -27.471 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: 6, replica: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -169.931141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.931141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.044362 (E_RNA) where: Base-Base interactions energy: -94.723 where: short stacking energy: -49.884 Base-Backbone interact. energy: 0.103 local terms energy: -75.424259 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -9.772 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -171.852484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.852484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.014204 (E_RNA) where: Base-Base interactions energy: -89.103 where: short stacking energy: -59.579 Base-Backbone interact. energy: -0.059 local terms energy: -82.852057 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -18.826 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: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -156.799941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.799941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.799941 (E_RNA) where: Base-Base interactions energy: -76.787 where: short stacking energy: -42.621 Base-Backbone interact. energy: -0.258 local terms energy: -79.754061 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -6.581 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: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -150.674994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.674994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.674994 (E_RNA) where: Base-Base interactions energy: -82.541 where: short stacking energy: -39.837 Base-Backbone interact. energy: -0.505 local terms energy: -67.628662 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -3.117 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: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -158.014866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.014866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.085388 (E_RNA) where: Base-Base interactions energy: -80.365 where: short stacking energy: -40.758 Base-Backbone interact. energy: -0.035 local terms energy: -77.685877 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -7.722 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: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -267.586540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.586540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.631733 (E_RNA) where: Base-Base interactions energy: -166.416 where: short stacking energy: -85.956 Base-Backbone interact. energy: 0.514 local terms energy: -101.730126 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -24.186 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: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -284.417585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.417585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.675027 (E_RNA) where: Base-Base interactions energy: -171.663 where: short stacking energy: -87.079 Base-Backbone interact. energy: -0.030 local terms energy: -112.982340 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -28.257 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -271.516369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.516369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.516369 (E_RNA) where: Base-Base interactions energy: -164.683 where: short stacking energy: -92.184 Base-Backbone interact. energy: -0.138 local terms energy: -106.695992 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -24.093 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: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -249.931372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.931372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.931372 (E_RNA) where: Base-Base interactions energy: -154.823 where: short stacking energy: -79.818 Base-Backbone interact. energy: -0.114 local terms energy: -94.995278 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -18.529 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: 5, replica: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -273.848446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.848446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.949785 (E_RNA) where: Base-Base interactions energy: -172.797 where: short stacking energy: -98.708 Base-Backbone interact. energy: -0.685 local terms energy: -100.467517 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -27.378 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -183.600301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.600301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.600301 (E_RNA) where: Base-Base interactions energy: -109.742 where: short stacking energy: -63.797 Base-Backbone interact. energy: -0.581 local terms energy: -73.277213 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: -13.096 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: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -154.914157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.914157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.930550 (E_RNA) where: Base-Base interactions energy: -77.033 where: short stacking energy: -46.151 Base-Backbone interact. energy: -0.332 local terms energy: -77.566435 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -5.970 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: 57 Temperature: 1.250000 Total energy: -170.854115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.854115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.925919 (E_RNA) where: Base-Base interactions energy: -92.826 where: short stacking energy: -52.804 Base-Backbone interact. energy: -0.531 local terms energy: -77.568885 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -11.278 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -131.187970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.187970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.187970 (E_RNA) where: Base-Base interactions energy: -59.871 where: short stacking energy: -36.162 Base-Backbone interact. energy: -0.107 local terms energy: -71.209760 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -0.560 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: 10, replica: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -152.170788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.170788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.170788 (E_RNA) where: Base-Base interactions energy: -83.128 where: short stacking energy: -48.880 Base-Backbone interact. energy: -0.989 local terms energy: -68.053629 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -4.906 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: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -286.803473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.803473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.803473 (E_RNA) where: Base-Base interactions energy: -172.522 where: short stacking energy: -97.984 Base-Backbone interact. energy: -0.183 local terms energy: -114.098128 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -27.722 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: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -268.966040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.966040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.970163 (E_RNA) where: Base-Base interactions energy: -162.251 where: short stacking energy: -94.123 Base-Backbone interact. energy: -0.060 local terms energy: -106.659149 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -24.272 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: 58 Temperature: 1.000000 Total energy: -265.121165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.121165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.158515 (E_RNA) where: Base-Base interactions energy: -167.856 where: short stacking energy: -97.915 Base-Backbone interact. energy: -0.007 local terms energy: -97.295176 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -22.932 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: 58 Temperature: 1.050000 Total energy: -269.421560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.421560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.426947 (E_RNA) where: Base-Base interactions energy: -164.630 where: short stacking energy: -96.249 Base-Backbone interact. energy: -0.013 local terms energy: -104.784047 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -29.094 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: 58 Temperature: 1.100000 Total energy: -259.080057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.080057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.080057 (E_RNA) where: Base-Base interactions energy: -156.674 where: short stacking energy: -84.650 Base-Backbone interact. energy: -0.290 local terms energy: -102.115792 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -24.691 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: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -194.812655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.812655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.003628 (E_RNA) where: Base-Base interactions energy: -123.760 where: short stacking energy: -61.088 Base-Backbone interact. energy: -0.820 local terms energy: -70.423149 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -14.805 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -6.810 tors. eta vs tors. theta energy: -8.266 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: 58 Temperature: 1.200000 Total energy: -154.418408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.418408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.418408 (E_RNA) where: Base-Base interactions energy: -73.884 where: short stacking energy: -44.318 Base-Backbone interact. energy: -0.411 local terms energy: -80.124103 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -6.560 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: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -148.860520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.860520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.928018 (E_RNA) where: Base-Base interactions energy: -77.153 where: short stacking energy: -47.335 Base-Backbone interact. energy: -0.294 local terms energy: -71.480673 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -12.806 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -2.307 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: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -143.671517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.671517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.671517 (E_RNA) where: Base-Base interactions energy: -73.452 where: short stacking energy: -40.655 Base-Backbone interact. energy: -0.234 local terms energy: -69.986041 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -0.102 Dist. restrs. and SS energy: 0.000 (S_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: 58 Temperature: 1.350000 Total energy: -162.805345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.805345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.849892 (E_RNA) where: Base-Base interactions energy: -90.688 where: short stacking energy: -52.753 Base-Backbone interact. energy: -0.153 local terms energy: -72.008728 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -12.818 flat angles P-C4'-P energy: -8.906 tors. eta vs tors. theta energy: -14.115 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -289.478965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.478965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.545696 (E_RNA) where: Base-Base interactions energy: -176.736 where: short stacking energy: -98.637 Base-Backbone interact. energy: -0.005 local terms energy: -112.805013 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -28.973 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: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -272.298429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.298429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.298429 (E_RNA) where: Base-Base interactions energy: -167.288 where: short stacking energy: -98.266 Base-Backbone interact. energy: -0.032 local terms energy: -104.977834 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -28.352 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: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -259.628405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.628405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.632685 (E_RNA) where: Base-Base interactions energy: -161.790 where: short stacking energy: -86.608 Base-Backbone interact. energy: -0.386 local terms energy: -97.456998 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -24.946 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: 59 Temperature: 1.050000 Total energy: -254.940984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.940984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.947401 (E_RNA) where: Base-Base interactions energy: -163.275 where: short stacking energy: -86.837 Base-Backbone interact. energy: 0.661 local terms energy: -92.334047 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -7.515 tors. eta vs tors. theta energy: -22.974 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: 59 Temperature: 1.100000 Total energy: -268.369695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.369695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.370773 (E_RNA) where: Base-Base interactions energy: -158.395 where: short stacking energy: -82.534 Base-Backbone interact. energy: -0.403 local terms energy: -109.572497 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -28.177 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -166.931036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.931036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.699314 (E_RNA) where: Base-Base interactions energy: -92.166 where: short stacking energy: -61.262 Base-Backbone interact. energy: -0.280 local terms energy: -75.252777 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -14.417 Dist. restrs. and SS energy: 0.768 (S_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: 59 Temperature: 1.200000 Total energy: -160.966101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.966101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.985416 (E_RNA) where: Base-Base interactions energy: -89.694 where: short stacking energy: -53.894 Base-Backbone interact. energy: -0.221 local terms energy: -71.070041 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -5.756 tors. eta vs tors. theta energy: -11.578 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: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -159.700008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.700008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.739341 (E_RNA) where: Base-Base interactions energy: -82.961 where: short stacking energy: -56.713 Base-Backbone interact. energy: -0.201 local terms energy: -76.577121 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -15.158 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -12.773 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: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -134.020936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.020936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.048602 (E_RNA) where: Base-Base interactions energy: -64.493 where: short stacking energy: -33.583 Base-Backbone interact. energy: -0.403 local terms energy: -69.152139 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -0.977 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: 59 Temperature: 1.350000 Total energy: -159.989530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.989530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.025378 (E_RNA) where: Base-Base interactions energy: -90.830 where: short stacking energy: -54.834 Base-Backbone interact. energy: -0.264 local terms energy: -68.931296 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -15.357 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -4.511 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: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -295.220930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.220930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.354829 (E_RNA) where: Base-Base interactions energy: -181.530 where: short stacking energy: -101.001 Base-Backbone interact. energy: -0.004 local terms energy: -113.821345 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -29.696 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: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -286.382921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.382921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.382921 (E_RNA) where: Base-Base interactions energy: -177.045 where: short stacking energy: -97.763 Base-Backbone interact. energy: -0.038 local terms energy: -109.299895 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -29.158 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: 3, replica: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -248.512474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.512474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.550623 (E_RNA) where: Base-Base interactions energy: -161.082 where: short stacking energy: -76.791 Base-Backbone interact. energy: 0.435 local terms energy: -87.903313 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -19.022 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: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -254.967583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.967583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.326722 (E_RNA) where: Base-Base interactions energy: -160.455 where: short stacking energy: -87.112 Base-Backbone interact. energy: -0.120 local terms energy: -94.751329 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -20.255 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: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -256.768112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.768112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.768112 (E_RNA) where: Base-Base interactions energy: -163.298 where: short stacking energy: -88.975 Base-Backbone interact. energy: -0.024 local terms energy: -93.446221 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -24.605 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: 6, replica: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -158.049183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.049183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.049183 (E_RNA) where: Base-Base interactions energy: -83.641 where: short stacking energy: -47.873 Base-Backbone interact. energy: -1.316 local terms energy: -73.092562 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -4.072 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: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -155.874618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.874618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.896133 (E_RNA) where: Base-Base interactions energy: -73.963 where: short stacking energy: -42.346 Base-Backbone interact. energy: -0.216 local terms energy: -81.717286 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -6.697 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: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -167.347342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.347342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.469059 (E_RNA) where: Base-Base interactions energy: -97.466 where: short stacking energy: -49.559 Base-Backbone interact. energy: -0.788 local terms energy: -69.214738 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -6.308 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: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -145.884077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.884077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.884077 (E_RNA) where: Base-Base interactions energy: -77.218 where: short stacking energy: -47.323 Base-Backbone interact. energy: -0.306 local terms energy: -68.359701 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -4.126 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: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -138.482847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.482847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.482847 (E_RNA) where: Base-Base interactions energy: -80.562 where: short stacking energy: -37.871 Base-Backbone interact. energy: 2.872 local terms energy: -60.792232 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -10.738 flat angles P-C4'-P energy: -8.131 tors. eta vs tors. theta energy: -0.587 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: 1, replica: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -298.017875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.017875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.021538 (E_RNA) where: Base-Base interactions energy: -183.768 where: short stacking energy: -103.194 Base-Backbone interact. energy: -0.140 local terms energy: -114.113752 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -29.686 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: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -276.436518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.436518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.450275 (E_RNA) where: Base-Base interactions energy: -169.497 where: short stacking energy: -94.788 Base-Backbone interact. energy: -0.099 local terms energy: -106.854516 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -29.602 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: 61 Temperature: 1.000000 Total energy: -269.152988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.152988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.163115 (E_RNA) where: Base-Base interactions energy: -170.811 where: short stacking energy: -96.854 Base-Backbone interact. energy: -0.088 local terms energy: -98.264072 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -25.988 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: 61 Temperature: 1.050000 Total energy: -260.642141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.642141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.642141 (E_RNA) where: Base-Base interactions energy: -162.066 where: short stacking energy: -84.292 Base-Backbone interact. energy: -0.024 local terms energy: -98.552568 where: bonds (distance) C4'-P energy: -12.476 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -28.703 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: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -248.741073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.741073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.741073 (E_RNA) where: Base-Base interactions energy: -159.975 where: short stacking energy: -85.901 Base-Backbone interact. energy: -0.022 local terms energy: -88.743696 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -22.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -163.829572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.829572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.829572 (E_RNA) where: Base-Base interactions energy: -91.093 where: short stacking energy: -52.693 Base-Backbone interact. energy: 0.475 local terms energy: -73.211443 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -3.283 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: 7, replica: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -145.473945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.473945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.495699 (E_RNA) where: Base-Base interactions energy: -78.567 where: short stacking energy: -51.781 Base-Backbone interact. energy: -0.183 local terms energy: -66.745110 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -3.168 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: 61 Temperature: 1.250000 Total energy: -145.466331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.466331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.479138 (E_RNA) where: Base-Base interactions energy: -82.629 where: short stacking energy: -47.270 Base-Backbone interact. energy: 0.723 local terms energy: -63.573020 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -11.544 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -9.294 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: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -139.400202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.400202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.433033 (E_RNA) where: Base-Base interactions energy: -69.182 where: short stacking energy: -38.429 Base-Backbone interact. energy: -0.320 local terms energy: -69.931305 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -7.840 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: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -141.938189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.938189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.181103 (E_RNA) where: Base-Base interactions energy: -68.170 where: short stacking energy: -37.928 Base-Backbone interact. energy: -0.645 local terms energy: -73.365359 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -4.953 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: 62 Temperature: 0.900000 Total energy: -290.315426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.315426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.315426 (E_RNA) where: Base-Base interactions energy: -180.861 where: short stacking energy: -100.348 Base-Backbone interact. energy: -0.127 local terms energy: -109.326958 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: -29.157 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: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -289.359928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.359928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.383844 (E_RNA) where: Base-Base interactions energy: -172.655 where: short stacking energy: -103.136 Base-Backbone interact. energy: -0.019 local terms energy: -116.709272 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -30.536 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: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -265.375390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.375390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.375390 (E_RNA) where: Base-Base interactions energy: -166.392 where: short stacking energy: -92.261 Base-Backbone interact. energy: 0.818 local terms energy: -99.800859 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -23.674 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: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -265.750692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.750692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.105061 (E_RNA) where: Base-Base interactions energy: -177.013 where: short stacking energy: -86.356 Base-Backbone interact. energy: 1.302 local terms energy: -90.394076 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -6.072 tors. eta vs tors. theta energy: -21.928 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: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -248.560731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.560731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.560731 (E_RNA) where: Base-Base interactions energy: -155.645 where: short stacking energy: -83.597 Base-Backbone interact. energy: -0.005 local terms energy: -92.910555 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -13.943 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: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -179.695315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.695315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.695315 (E_RNA) where: Base-Base interactions energy: -103.973 where: short stacking energy: -57.277 Base-Backbone interact. energy: -0.303 local terms energy: -75.419659 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: -12.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -160.992006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.992006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.992006 (E_RNA) where: Base-Base interactions energy: -78.361 where: short stacking energy: -45.307 Base-Backbone interact. energy: -0.135 local terms energy: -82.496067 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: -10.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -152.821473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.821473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.821473 (E_RNA) where: Base-Base interactions energy: -79.074 where: short stacking energy: -49.168 Base-Backbone interact. energy: -0.127 local terms energy: -73.620539 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -12.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -137.681959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.681959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.717115 (E_RNA) where: Base-Base interactions energy: -73.989 where: short stacking energy: -41.412 Base-Backbone interact. energy: -0.814 local terms energy: -62.914474 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -13.051 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -0.461 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: 10, replica: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -142.845965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.845965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.936891 (E_RNA) where: Base-Base interactions energy: -65.516 where: short stacking energy: -44.355 Base-Backbone interact. energy: -0.142 local terms energy: -77.279422 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -6.794 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: 63 Temperature: 0.900000 Total energy: -309.588701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.588701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.637189 (E_RNA) where: Base-Base interactions energy: -192.133 where: short stacking energy: -113.437 Base-Backbone interact. energy: 0.342 local terms energy: -117.847040 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -32.824 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: 63 Temperature: 0.950000 Total energy: -280.702827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.702827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.710177 (E_RNA) where: Base-Base interactions energy: -173.364 where: short stacking energy: -97.051 Base-Backbone interact. energy: -0.427 local terms energy: -106.918755 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -26.675 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: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -262.090351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.090351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.094242 (E_RNA) where: Base-Base interactions energy: -161.904 where: short stacking energy: -91.709 Base-Backbone interact. energy: -0.080 local terms energy: -100.110491 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -24.616 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: 63 Temperature: 1.050000 Total energy: -255.881549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.881549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.881549 (E_RNA) where: Base-Base interactions energy: -150.624 where: short stacking energy: -78.112 Base-Backbone interact. energy: -0.190 local terms energy: -105.067867 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -25.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -257.708533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.708533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.726250 (E_RNA) where: Base-Base interactions energy: -163.294 where: short stacking energy: -88.259 Base-Backbone interact. energy: -0.033 local terms energy: -94.399972 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -14.042 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -24.556 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -180.348244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.348244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.348244 (E_RNA) where: Base-Base interactions energy: -99.102 where: short stacking energy: -58.264 Base-Backbone interact. energy: -0.244 local terms energy: -81.002849 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -13.035 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: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -168.890826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.890826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.030237 (E_RNA) where: Base-Base interactions energy: -97.454 where: short stacking energy: -52.610 Base-Backbone interact. energy: -0.080 local terms energy: -71.496484 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -7.139 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: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -153.340641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.340641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.340641 (E_RNA) where: Base-Base interactions energy: -79.388 where: short stacking energy: -39.649 Base-Backbone interact. energy: -2.170 local terms energy: -71.782338 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -7.056 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: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -141.304711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.304711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.326353 (E_RNA) where: Base-Base interactions energy: -69.755 where: short stacking energy: -43.533 Base-Backbone interact. energy: 0.745 local terms energy: -72.315918 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -9.371 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: 63 Temperature: 1.350000 Total energy: -151.852935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.852935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.852935 (E_RNA) where: Base-Base interactions energy: -81.568 where: short stacking energy: -49.149 Base-Backbone interact. energy: -0.435 local terms energy: -69.850187 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -12.421 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -4.200 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -300.736252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.736252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.745618 (E_RNA) where: Base-Base interactions energy: -183.744 where: short stacking energy: -104.374 Base-Backbone interact. energy: -0.003 local terms energy: -116.998913 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -31.704 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: 64 Temperature: 0.950000 Total energy: -305.260863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.260863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.276409 (E_RNA) where: Base-Base interactions energy: -191.084 where: short stacking energy: -108.961 Base-Backbone interact. energy: -0.004 local terms energy: -114.188140 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -31.517 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -266.162445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.162445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.162445 (E_RNA) where: Base-Base interactions energy: -164.859 where: short stacking energy: -87.858 Base-Backbone interact. energy: -0.272 local terms energy: -101.032102 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -23.499 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: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -277.401239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.401239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.401239 (E_RNA) where: Base-Base interactions energy: -167.605 where: short stacking energy: -97.736 Base-Backbone interact. energy: -0.026 local terms energy: -109.769910 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -29.403 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: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -252.323837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.323837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.371221 (E_RNA) where: Base-Base interactions energy: -158.789 where: short stacking energy: -80.467 Base-Backbone interact. energy: -0.124 local terms energy: -93.458047 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -13.521 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -24.606 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -186.027771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.027771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.118408 (E_RNA) where: Base-Base interactions energy: -94.875 where: short stacking energy: -58.860 Base-Backbone interact. energy: -0.254 local terms energy: -90.989719 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -13.962 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -163.419683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.419683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.470886 (E_RNA) where: Base-Base interactions energy: -87.559 where: short stacking energy: -49.759 Base-Backbone interact. energy: -0.216 local terms energy: -75.695563 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -15.724 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -7.270 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: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -155.656413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.656413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.686643 (E_RNA) where: Base-Base interactions energy: -89.503 where: short stacking energy: -42.250 Base-Backbone interact. energy: -0.125 local terms energy: -66.058188 where: bonds (distance) C4'-P energy: -11.323 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -2.352 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -137.863299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.863299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.863299 (E_RNA) where: Base-Base interactions energy: -72.342 where: short stacking energy: -40.633 Base-Backbone interact. energy: -0.418 local terms energy: -65.103289 where: bonds (distance) C4'-P energy: -13.445 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -2.625 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: 10, replica: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -127.458116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.458116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.470622 (E_RNA) where: Base-Base interactions energy: -68.669 where: short stacking energy: -33.541 Base-Backbone interact. energy: 1.299 local terms energy: -60.100487 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -8.520 tors. eta vs tors. theta energy: -3.813 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: 65 Temperature: 0.900000 Total energy: -310.378276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.378276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.398847 (E_RNA) where: Base-Base interactions energy: -197.865 where: short stacking energy: -117.799 Base-Backbone interact. energy: -0.012 local terms energy: -112.521877 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -35.388 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: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -284.451756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.451756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.492646 (E_RNA) where: Base-Base interactions energy: -176.962 where: short stacking energy: -96.405 Base-Backbone interact. energy: -0.196 local terms energy: -107.335452 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -27.820 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: 65 Temperature: 1.000000 Total energy: -262.271024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.271024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.286369 (E_RNA) where: Base-Base interactions energy: -167.369 where: short stacking energy: -95.286 Base-Backbone interact. energy: -0.093 local terms energy: -94.824978 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -23.942 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: 65 Temperature: 1.050000 Total energy: -249.379055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.379055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.473544 (E_RNA) where: Base-Base interactions energy: -157.206 where: short stacking energy: -86.172 Base-Backbone interact. energy: -0.066 local terms energy: -92.200907 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -22.762 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: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -265.863063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.863063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.863063 (E_RNA) where: Base-Base interactions energy: -169.428 where: short stacking energy: -96.560 Base-Backbone interact. energy: -0.003 local terms energy: -96.431934 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -14.847 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -29.449 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: 6, replica: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -176.211364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.211364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.215226 (E_RNA) where: Base-Base interactions energy: -100.042 where: short stacking energy: -52.297 Base-Backbone interact. energy: -0.375 local terms energy: -75.798213 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -6.976 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: 65 Temperature: 1.200000 Total energy: -176.174914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.174914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.174914 (E_RNA) where: Base-Base interactions energy: -98.834 where: short stacking energy: -64.492 Base-Backbone interact. energy: 0.614 local terms energy: -77.955015 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -9.239 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: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -183.093263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.093263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.130871 (E_RNA) where: Base-Base interactions energy: -98.115 where: short stacking energy: -63.042 Base-Backbone interact. energy: -0.258 local terms energy: -84.757825 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -13.047 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: 65 Temperature: 1.300000 Total energy: -140.922366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.922366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.922366 (E_RNA) where: Base-Base interactions energy: -65.946 where: short stacking energy: -39.578 Base-Backbone interact. energy: -0.468 local terms energy: -74.509177 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -9.855 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: 10, replica: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -147.646534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.646534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.646534 (E_RNA) where: Base-Base interactions energy: -77.385 where: short stacking energy: -48.853 Base-Backbone interact. energy: -0.330 local terms energy: -69.931332 where: bonds (distance) C4'-P energy: -11.514 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -5.871 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: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -304.880163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.880163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.880163 (E_RNA) where: Base-Base interactions energy: -194.374 where: short stacking energy: -102.824 Base-Backbone interact. energy: -0.006 local terms energy: -110.499868 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -27.996 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: 2, replica: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -280.467806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.467806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.467806 (E_RNA) where: Base-Base interactions energy: -177.522 where: short stacking energy: -93.863 Base-Backbone interact. energy: 0.121 local terms energy: -103.066579 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -24.326 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: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -279.988011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.988011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.011813 (E_RNA) where: Base-Base interactions energy: -176.653 where: short stacking energy: -99.058 Base-Backbone interact. energy: -0.003 local terms energy: -103.355621 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -26.200 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: 66 Temperature: 1.050000 Total energy: -260.894956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.894956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.921307 (E_RNA) where: Base-Base interactions energy: -161.086 where: short stacking energy: -75.414 Base-Backbone interact. energy: -0.111 local terms energy: -99.723785 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -24.224 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: 66 Temperature: 1.100000 Total energy: -268.289690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.289690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.289690 (E_RNA) where: Base-Base interactions energy: -162.348 where: short stacking energy: -84.085 Base-Backbone interact. energy: -0.108 local terms energy: -105.833380 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -23.859 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: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -161.301311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.301311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.357847 (E_RNA) where: Base-Base interactions energy: -83.941 where: short stacking energy: -50.941 Base-Backbone interact. energy: -0.272 local terms energy: -77.144369 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -3.226 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: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -153.128785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.128785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.128785 (E_RNA) where: Base-Base interactions energy: -73.676 where: short stacking energy: -41.339 Base-Backbone interact. energy: -0.199 local terms energy: -79.253888 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -12.360 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: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -155.756227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.756227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.793040 (E_RNA) where: Base-Base interactions energy: -78.262 where: short stacking energy: -45.322 Base-Backbone interact. energy: -0.788 local terms energy: -76.742983 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -6.191 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: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -136.573559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.573559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.990262 (E_RNA) where: Base-Base interactions energy: -78.931 where: short stacking energy: -41.535 Base-Backbone interact. energy: -0.144 local terms energy: -57.915245 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -6.846 tors. eta vs tors. theta energy: -3.659 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -148.462629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.462629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.867669 (E_RNA) where: Base-Base interactions energy: -78.901 where: short stacking energy: -55.063 Base-Backbone interact. energy: -0.091 local terms energy: -69.875882 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -9.733 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -7.904 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -308.817529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.817529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.817529 (E_RNA) where: Base-Base interactions energy: -194.907 where: short stacking energy: -115.932 Base-Backbone interact. energy: -0.040 local terms energy: -113.870851 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -33.527 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: 2, replica: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -270.499513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.499513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.572078 (E_RNA) where: Base-Base interactions energy: -169.636 where: short stacking energy: -89.732 Base-Backbone interact. energy: -0.100 local terms energy: -100.836626 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -25.401 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -266.983514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.983514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.984257 (E_RNA) where: Base-Base interactions energy: -167.757 where: short stacking energy: -92.103 Base-Backbone interact. energy: -0.070 local terms energy: -99.157552 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -23.805 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: 4, replica: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -268.763907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.763907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.442615 (E_RNA) where: Base-Base interactions energy: -166.174 where: short stacking energy: -90.513 Base-Backbone interact. energy: 0.481 local terms energy: -103.749470 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -26.191 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: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -247.901665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.901665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.901665 (E_RNA) where: Base-Base interactions energy: -152.975 where: short stacking energy: -85.359 Base-Backbone interact. energy: 0.534 local terms energy: -95.459831 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -22.986 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: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -153.154120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.154120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.182373 (E_RNA) where: Base-Base interactions energy: -80.895 where: short stacking energy: -28.667 Base-Backbone interact. energy: -0.239 local terms energy: -72.048500 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -0.372 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: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -152.996518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.996518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.996518 (E_RNA) where: Base-Base interactions energy: -82.836 where: short stacking energy: -49.448 Base-Backbone interact. energy: -0.145 local terms energy: -70.016001 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -14.305 flat angles P-C4'-P energy: -5.105 tors. eta vs tors. theta energy: -10.532 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: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -141.640014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.640014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.649536 (E_RNA) where: Base-Base interactions energy: -76.592 where: short stacking energy: -39.647 Base-Backbone interact. energy: 0.126 local terms energy: -65.183543 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -12.919 flat angles C4'-P-C4' energy: -14.886 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: 0.812 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: 67 Temperature: 1.300000 Total energy: -148.157936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.157936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.157936 (E_RNA) where: Base-Base interactions energy: -79.175 where: short stacking energy: -43.608 Base-Backbone interact. energy: -0.082 local terms energy: -68.900916 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -11.533 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -6.262 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: 10, replica: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -137.191222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.191222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.191222 (E_RNA) where: Base-Base interactions energy: -67.648 where: short stacking energy: -41.754 Base-Backbone interact. energy: -0.891 local terms energy: -68.651847 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: -3.293 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: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -305.366082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.366082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.416298 (E_RNA) where: Base-Base interactions energy: -198.512 where: short stacking energy: -113.980 Base-Backbone interact. energy: -0.018 local terms energy: -106.886288 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -32.387 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -270.754045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.754045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.874981 (E_RNA) where: Base-Base interactions energy: -171.157 where: short stacking energy: -91.866 Base-Backbone interact. energy: -0.092 local terms energy: -99.625758 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -24.897 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: 68 Temperature: 1.000000 Total energy: -285.539503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.539503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.539503 (E_RNA) where: Base-Base interactions energy: -180.262 where: short stacking energy: -84.633 Base-Backbone interact. energy: 1.381 local terms energy: -106.658211 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -16.370 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: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -258.817516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.817516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.304299 (E_RNA) where: Base-Base interactions energy: -162.687 where: short stacking energy: -89.646 Base-Backbone interact. energy: 0.135 local terms energy: -96.752423 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -25.124 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -256.386820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.386820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.386820 (E_RNA) where: Base-Base interactions energy: -158.593 where: short stacking energy: -82.369 Base-Backbone interact. energy: -0.096 local terms energy: -97.697828 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -20.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -163.893193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.893193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.904766 (E_RNA) where: Base-Base interactions energy: -85.195 where: short stacking energy: -54.931 Base-Backbone interact. energy: -0.201 local terms energy: -78.508624 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -12.036 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: 68 Temperature: 1.200000 Total energy: -159.468398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.468398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.468398 (E_RNA) where: Base-Base interactions energy: -78.394 where: short stacking energy: -43.379 Base-Backbone interact. energy: 1.178 local terms energy: -82.251622 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -7.492 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: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -151.642510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.642510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.642510 (E_RNA) where: Base-Base interactions energy: -80.378 where: short stacking energy: -50.482 Base-Backbone interact. energy: -0.153 local terms energy: -71.111971 where: bonds (distance) C4'-P energy: -11.648 bonds (distance) P-C4' energy: -14.894 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -11.383 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -150.072193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.072193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.132805 (E_RNA) where: Base-Base interactions energy: -89.449 where: short stacking energy: -39.651 Base-Backbone interact. energy: -0.504 local terms energy: -60.179898 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -11.577 flat angles P-C4'-P energy: -7.814 tors. eta vs tors. theta energy: -3.730 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: 68 Temperature: 1.350000 Total energy: -126.456247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.456247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.456247 (E_RNA) where: Base-Base interactions energy: -61.804 where: short stacking energy: -31.166 Base-Backbone interact. energy: -0.367 local terms energy: -64.285048 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: -0.230 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: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -303.232407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.232407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.447244 (E_RNA) where: Base-Base interactions energy: -193.546 where: short stacking energy: -111.861 Base-Backbone interact. energy: -0.146 local terms energy: -109.754729 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -33.464 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: 69 Temperature: 0.950000 Total energy: -268.561774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.561774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.580310 (E_RNA) where: Base-Base interactions energy: -167.253 where: short stacking energy: -90.409 Base-Backbone interact. energy: -1.502 local terms energy: -99.825836 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -25.808 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -276.647658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.647658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.647658 (E_RNA) where: Base-Base interactions energy: -177.796 where: short stacking energy: -97.593 Base-Backbone interact. energy: -0.116 local terms energy: -98.736110 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -24.660 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: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -257.710204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.710204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.710204 (E_RNA) where: Base-Base interactions energy: -169.016 where: short stacking energy: -75.025 Base-Backbone interact. energy: -0.221 local terms energy: -88.473102 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -14.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -266.106289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.106289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.106289 (E_RNA) where: Base-Base interactions energy: -164.097 where: short stacking energy: -83.455 Base-Backbone interact. energy: -0.063 local terms energy: -101.946385 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -26.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -161.915282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.915282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.915282 (E_RNA) where: Base-Base interactions energy: -80.921 where: short stacking energy: -48.427 Base-Backbone interact. energy: -0.220 local terms energy: -80.773573 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -17.461 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -8.908 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: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -149.724916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.724916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.737640 (E_RNA) where: Base-Base interactions energy: -72.822 where: short stacking energy: -43.773 Base-Backbone interact. energy: -0.259 local terms energy: -76.656933 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -6.714 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: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -162.771819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.771819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.812318 (E_RNA) where: Base-Base interactions energy: -84.804 where: short stacking energy: -42.029 Base-Backbone interact. energy: 0.048 local terms energy: -78.057011 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -9.039 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -144.893705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.893705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.929220 (E_RNA) where: Base-Base interactions energy: -80.776 where: short stacking energy: -47.938 Base-Backbone interact. energy: 0.786 local terms energy: -64.939144 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -12.708 flat angles P-C4'-P energy: -5.981 tors. eta vs tors. theta energy: -5.442 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -108.872457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.872457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.348176 (E_RNA) where: Base-Base interactions energy: -57.342 where: short stacking energy: -34.650 Base-Backbone interact. energy: -0.444 local terms energy: -53.561902 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -5.005 tors. eta vs tors. theta energy: -2.189 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -295.732352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.732352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.732352 (E_RNA) where: Base-Base interactions energy: -187.758 where: short stacking energy: -101.699 Base-Backbone interact. energy: -0.056 local terms energy: -107.918029 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -29.910 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: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -287.516866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.516866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.516866 (E_RNA) where: Base-Base interactions energy: -171.766 where: short stacking energy: -103.597 Base-Backbone interact. energy: 0.068 local terms energy: -115.818965 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -32.454 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: 3, replica: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -266.663061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.663061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.663061 (E_RNA) where: Base-Base interactions energy: -163.706 where: short stacking energy: -89.933 Base-Backbone interact. energy: -0.152 local terms energy: -102.805589 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -26.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -256.285721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.285721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.293981 (E_RNA) where: Base-Base interactions energy: -161.980 where: short stacking energy: -88.946 Base-Backbone interact. energy: -0.078 local terms energy: -94.235863 where: bonds (distance) C4'-P energy: -9.650 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -25.266 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -253.776921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.776921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.776921 (E_RNA) where: Base-Base interactions energy: -158.891 where: short stacking energy: -90.254 Base-Backbone interact. energy: -0.152 local terms energy: -94.733888 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -26.455 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: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -172.387754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.387754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.409368 (E_RNA) where: Base-Base interactions energy: -95.682 where: short stacking energy: -54.454 Base-Backbone interact. energy: -0.120 local terms energy: -76.607424 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -7.119 tors. eta vs tors. theta energy: -8.967 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: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -169.612330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.612330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.612330 (E_RNA) where: Base-Base interactions energy: -91.519 where: short stacking energy: -51.435 Base-Backbone interact. energy: -0.069 local terms energy: -78.023720 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -10.620 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: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -144.339204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.339204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.354221 (E_RNA) where: Base-Base interactions energy: -73.627 where: short stacking energy: -42.115 Base-Backbone interact. energy: 0.127 local terms energy: -70.854293 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: 0.999 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: 70 Temperature: 1.300000 Total energy: -112.442004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.442004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.340225 (E_RNA) where: Base-Base interactions energy: -43.743 where: short stacking energy: -30.762 Base-Backbone interact. energy: -0.655 local terms energy: -70.942385 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -1.397 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -135.893128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.893128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.893128 (E_RNA) where: Base-Base interactions energy: -68.311 where: short stacking energy: -39.609 Base-Backbone interact. energy: -0.932 local terms energy: -66.650409 where: bonds (distance) C4'-P energy: -11.292 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -1.666 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: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -291.859842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.859842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.867385 (E_RNA) where: Base-Base interactions energy: -181.108 where: short stacking energy: -96.338 Base-Backbone interact. energy: -0.068 local terms energy: -110.691521 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -25.962 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -277.152937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.152937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.229562 (E_RNA) where: Base-Base interactions energy: -171.232 where: short stacking energy: -94.011 Base-Backbone interact. energy: -0.070 local terms energy: -105.927840 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -25.705 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: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -274.802932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.802932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.802932 (E_RNA) where: Base-Base interactions energy: -173.933 where: short stacking energy: -90.312 Base-Backbone interact. energy: -0.132 local terms energy: -100.737831 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -13.640 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: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -259.937895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.937895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.991980 (E_RNA) where: Base-Base interactions energy: -159.758 where: short stacking energy: -82.136 Base-Backbone interact. energy: -0.342 local terms energy: -99.892154 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -23.304 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: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -265.031547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.031547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.445712 (E_RNA) where: Base-Base interactions energy: -161.939 where: short stacking energy: -91.732 Base-Backbone interact. energy: 0.454 local terms energy: -103.960709 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -29.137 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -193.128878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.128878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.185495 (E_RNA) where: Base-Base interactions energy: -105.210 where: short stacking energy: -54.659 Base-Backbone interact. energy: -0.470 local terms energy: -87.505511 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -9.780 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: 71 Temperature: 1.200000 Total energy: -173.551827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.551827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.658694 (E_RNA) where: Base-Base interactions energy: -88.986 where: short stacking energy: -56.159 Base-Backbone interact. energy: -0.498 local terms energy: -84.174520 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -9.315 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: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -137.593055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.593055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.593055 (E_RNA) where: Base-Base interactions energy: -71.348 where: short stacking energy: -38.937 Base-Backbone interact. energy: -0.583 local terms energy: -65.662126 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: 1.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -132.542402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.542402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.700824 (E_RNA) where: Base-Base interactions energy: -67.710 where: short stacking energy: -37.978 Base-Backbone interact. energy: 0.562 local terms energy: -65.553010 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -6.888 tors. eta vs tors. theta energy: 0.050 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: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -138.685693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.685693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.820138 (E_RNA) where: Base-Base interactions energy: -76.918 where: short stacking energy: -39.967 Base-Backbone interact. energy: -0.281 local terms energy: -61.620718 where: bonds (distance) C4'-P energy: -13.079 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -6.420 tors. eta vs tors. theta energy: -2.685 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: 1, replica: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -275.698170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.698170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.698170 (E_RNA) where: Base-Base interactions energy: -170.059 where: short stacking energy: -97.794 Base-Backbone interact. energy: -0.029 local terms energy: -105.609678 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -27.661 Dist. restrs. and SS energy: 0.000 (S_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: 72 Temperature: 0.950000 Total energy: -296.915842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.915842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.915842 (E_RNA) where: Base-Base interactions energy: -185.254 where: short stacking energy: -104.996 Base-Backbone interact. energy: -0.091 local terms energy: -111.571636 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -31.464 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: 3, replica: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -265.852826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.852826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.856619 (E_RNA) where: Base-Base interactions energy: -166.451 where: short stacking energy: -92.528 Base-Backbone interact. energy: 0.230 local terms energy: -99.635462 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -28.124 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: 72 Temperature: 1.050000 Total energy: -257.192244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.192244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.211445 (E_RNA) where: Base-Base interactions energy: -156.129 where: short stacking energy: -90.310 Base-Backbone interact. energy: -0.110 local terms energy: -100.972227 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -27.224 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: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -245.559676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.559676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.559676 (E_RNA) where: Base-Base interactions energy: -157.367 where: short stacking energy: -86.587 Base-Backbone interact. energy: -0.027 local terms energy: -88.165828 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -18.733 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: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -184.201452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.201452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.246910 (E_RNA) where: Base-Base interactions energy: -101.231 where: short stacking energy: -55.751 Base-Backbone interact. energy: 0.053 local terms energy: -83.068609 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -12.495 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: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -149.153953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.153953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.153953 (E_RNA) where: Base-Base interactions energy: -75.776 where: short stacking energy: -32.746 Base-Backbone interact. energy: 0.807 local terms energy: -74.184944 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: 1.477 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: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -150.415343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.415343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.424066 (E_RNA) where: Base-Base interactions energy: -73.541 where: short stacking energy: -45.886 Base-Backbone interact. energy: -0.645 local terms energy: -76.238370 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -13.063 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -12.669 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: 72 Temperature: 1.300000 Total energy: -153.598277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.598277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.598277 (E_RNA) where: Base-Base interactions energy: -77.055 where: short stacking energy: -47.650 Base-Backbone interact. energy: -0.104 local terms energy: -76.439412 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -8.602 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: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -132.134346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.134346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.157225 (E_RNA) where: Base-Base interactions energy: -68.487 where: short stacking energy: -35.247 Base-Backbone interact. energy: -0.475 local terms energy: -63.194508 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -15.172 flat angles C4'-P-C4' energy: -14.336 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -0.865 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: 73 Temperature: 0.900000 Total energy: -281.347311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.347311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.350593 (E_RNA) where: Base-Base interactions energy: -168.445 where: short stacking energy: -96.986 Base-Backbone interact. energy: -0.002 local terms energy: -112.903535 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -29.658 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: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -269.779028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.779028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.236798 (E_RNA) where: Base-Base interactions energy: -169.063 where: short stacking energy: -94.863 Base-Backbone interact. energy: -0.042 local terms energy: -101.132708 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -7.721 tors. eta vs tors. theta energy: -28.848 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -275.442725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.442725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.504098 (E_RNA) where: Base-Base interactions energy: -171.861 where: short stacking energy: -92.419 Base-Backbone interact. energy: -0.118 local terms energy: -103.525417 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -28.605 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: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -258.110093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.110093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.171314 (E_RNA) where: Base-Base interactions energy: -160.878 where: short stacking energy: -82.225 Base-Backbone interact. energy: -0.004 local terms energy: -97.289045 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -21.677 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: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -257.559107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.559107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.635007 (E_RNA) where: Base-Base interactions energy: -151.769 where: short stacking energy: -76.938 Base-Backbone interact. energy: -0.013 local terms energy: -105.852673 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -24.564 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -171.447296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.447296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.447296 (E_RNA) where: Base-Base interactions energy: -98.199 where: short stacking energy: -46.642 Base-Backbone interact. energy: -0.404 local terms energy: -72.843473 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -11.722 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -9.015 tors. eta vs tors. theta energy: -11.712 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: 7, replica: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -149.745988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.745988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.766162 (E_RNA) where: Base-Base interactions energy: -73.674 where: short stacking energy: -45.662 Base-Backbone interact. energy: -0.592 local terms energy: -75.499789 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -4.235 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: 73 Temperature: 1.250000 Total energy: -147.589150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.589150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.589150 (E_RNA) where: Base-Base interactions energy: -77.785 where: short stacking energy: -47.788 Base-Backbone interact. energy: -0.202 local terms energy: -69.602579 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -3.191 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: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -131.889030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.889030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.889030 (E_RNA) where: Base-Base interactions energy: -69.697 where: short stacking energy: -40.580 Base-Backbone interact. energy: -0.163 local terms energy: -62.028735 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -6.864 tors. eta vs tors. theta energy: 1.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -129.780472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.780472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.934561 (E_RNA) where: Base-Base interactions energy: -62.853 where: short stacking energy: -34.950 Base-Backbone interact. energy: 0.827 local terms energy: -67.908404 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -0.213 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: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -286.425532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.425532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.425532 (E_RNA) where: Base-Base interactions energy: -183.697 where: short stacking energy: -98.144 Base-Backbone interact. energy: -0.028 local terms energy: -102.700855 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -31.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -274.168606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.168606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.169214 (E_RNA) where: Base-Base interactions energy: -166.207 where: short stacking energy: -97.827 Base-Backbone interact. energy: -0.148 local terms energy: -107.814131 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -28.825 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -262.260628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.260628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.264793 (E_RNA) where: Base-Base interactions energy: -159.661 where: short stacking energy: -89.310 Base-Backbone interact. energy: -0.243 local terms energy: -102.360735 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -27.405 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: 74 Temperature: 1.050000 Total energy: -263.764097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.764097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.764097 (E_RNA) where: Base-Base interactions energy: -166.943 where: short stacking energy: -87.841 Base-Backbone interact. energy: 0.125 local terms energy: -96.946461 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -26.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -259.226854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.226854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.494337 (E_RNA) where: Base-Base interactions energy: -161.554 where: short stacking energy: -82.648 Base-Backbone interact. energy: -0.386 local terms energy: -97.554225 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -25.872 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: 6, replica: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -176.811008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.811008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.830256 (E_RNA) where: Base-Base interactions energy: -98.231 where: short stacking energy: -54.994 Base-Backbone interact. energy: 0.150 local terms energy: -78.748786 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -13.171 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -12.176 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: 74 Temperature: 1.200000 Total energy: -147.504352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.504352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.608108 (E_RNA) where: Base-Base interactions energy: -74.996 where: short stacking energy: -51.053 Base-Backbone interact. energy: -0.328 local terms energy: -72.284136 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -2.444 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: 8, replica: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -140.552798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.552798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.613966 (E_RNA) where: Base-Base interactions energy: -78.112 where: short stacking energy: -48.231 Base-Backbone interact. energy: 0.472 local terms energy: -62.973995 where: bonds (distance) C4'-P energy: -10.360 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -16.114 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -7.885 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -137.717804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.717804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.723790 (E_RNA) where: Base-Base interactions energy: -77.327 where: short stacking energy: -48.425 Base-Backbone interact. energy: -0.244 local terms energy: -60.152619 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -14.295 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -3.481 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: 74 Temperature: 1.350000 Total energy: -140.882646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.882646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.938092 (E_RNA) where: Base-Base interactions energy: -79.687 where: short stacking energy: -53.658 Base-Backbone interact. energy: -0.052 local terms energy: -61.199212 where: bonds (distance) C4'-P energy: -10.719 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -9.012 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: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -286.171447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.171447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.171447 (E_RNA) where: Base-Base interactions energy: -178.747 where: short stacking energy: -96.757 Base-Backbone interact. energy: -0.009 local terms energy: -107.415083 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -28.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -261.461615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.461615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.461615 (E_RNA) where: Base-Base interactions energy: -161.563 where: short stacking energy: -83.221 Base-Backbone interact. energy: -0.287 local terms energy: -99.612104 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -21.847 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -270.038413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.038413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.120033 (E_RNA) where: Base-Base interactions energy: -170.073 where: short stacking energy: -85.953 Base-Backbone interact. energy: -0.139 local terms energy: -99.908403 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -22.501 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -266.905580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.905580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.816235 (E_RNA) where: Base-Base interactions energy: -166.975 where: short stacking energy: -88.481 Base-Backbone interact. energy: -0.095 local terms energy: -100.746615 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -29.437 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -256.499074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.499074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.524047 (E_RNA) where: Base-Base interactions energy: -175.901 where: short stacking energy: -78.870 Base-Backbone interact. energy: -0.055 local terms energy: -80.568900 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -12.760 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -23.917 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: 75 Temperature: 1.150000 Total energy: -156.907400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.907400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.542442 (E_RNA) where: Base-Base interactions energy: -77.564 where: short stacking energy: -56.002 Base-Backbone interact. energy: -0.081 local terms energy: -79.896780 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -12.893 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -193.979860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.979860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.979860 (E_RNA) where: Base-Base interactions energy: -111.903 where: short stacking energy: -50.451 Base-Backbone interact. energy: -0.745 local terms energy: -81.331208 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -10.250 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: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -154.023640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.023640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.036846 (E_RNA) where: Base-Base interactions energy: -78.268 where: short stacking energy: -40.167 Base-Backbone interact. energy: -0.329 local terms energy: -75.440075 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -8.048 tors. eta vs tors. theta energy: -8.491 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -153.347096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.347096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.357556 (E_RNA) where: Base-Base interactions energy: -72.211 where: short stacking energy: -45.065 Base-Backbone interact. energy: -1.088 local terms energy: -80.058669 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -8.396 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: 75 Temperature: 1.350000 Total energy: -141.653001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.653001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.653001 (E_RNA) where: Base-Base interactions energy: -67.747 where: short stacking energy: -38.667 Base-Backbone interact. energy: -0.016 local terms energy: -73.890138 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -5.801 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: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -300.864530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.864530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.864530 (E_RNA) where: Base-Base interactions energy: -185.813 where: short stacking energy: -98.229 Base-Backbone interact. energy: -0.025 local terms energy: -115.026926 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -33.188 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: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -288.926650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.926650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.932067 (E_RNA) where: Base-Base interactions energy: -174.346 where: short stacking energy: -98.355 Base-Backbone interact. energy: -0.018 local terms energy: -114.568199 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -17.078 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -33.088 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: 76 Temperature: 1.000000 Total energy: -265.855634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.855634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.855634 (E_RNA) where: Base-Base interactions energy: -166.455 where: short stacking energy: -86.238 Base-Backbone interact. energy: -0.021 local terms energy: -99.379627 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -26.212 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: 4, replica: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -261.413292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.413292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.454854 (E_RNA) where: Base-Base interactions energy: -156.761 where: short stacking energy: -86.328 Base-Backbone interact. energy: -0.136 local terms energy: -104.557845 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -23.726 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -265.556892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.556892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.556892 (E_RNA) where: Base-Base interactions energy: -167.176 where: short stacking energy: -96.632 Base-Backbone interact. energy: -0.009 local terms energy: -98.371171 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: -28.268 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: 76 Temperature: 1.150000 Total energy: -159.850293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.850293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.900740 (E_RNA) where: Base-Base interactions energy: -82.621 where: short stacking energy: -52.358 Base-Backbone interact. energy: -0.258 local terms energy: -77.021911 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -8.858 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -176.184758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.184758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.225547 (E_RNA) where: Base-Base interactions energy: -109.593 where: short stacking energy: -50.792 Base-Backbone interact. energy: 0.764 local terms energy: -67.396833 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -13.651 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -4.437 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: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -141.777144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.777144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.777144 (E_RNA) where: Base-Base interactions energy: -67.677 where: short stacking energy: -35.076 Base-Backbone interact. energy: -0.283 local terms energy: -73.817335 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -7.463 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: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -146.976090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.976090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.999646 (E_RNA) where: Base-Base interactions energy: -88.784 where: short stacking energy: -52.465 Base-Backbone interact. energy: -0.388 local terms energy: -57.826767 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -13.651 flat angles C4'-P-C4' energy: -12.125 flat angles P-C4'-P energy: -7.393 tors. eta vs tors. theta energy: -10.133 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -127.128144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.128144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.151989 (E_RNA) where: Base-Base interactions energy: -58.499 where: short stacking energy: -31.121 Base-Backbone interact. energy: -0.299 local terms energy: -68.354045 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: 0.747 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: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -271.744139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.744139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.744139 (E_RNA) where: Base-Base interactions energy: -167.384 where: short stacking energy: -89.972 Base-Backbone interact. energy: -0.056 local terms energy: -104.305008 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -25.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -280.544536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.544536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.544536 (E_RNA) where: Base-Base interactions energy: -172.424 where: short stacking energy: -100.011 Base-Backbone interact. energy: -0.180 local terms energy: -107.939664 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -31.448 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: 3, replica: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -264.585590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.585590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.611641 (E_RNA) where: Base-Base interactions energy: -168.451 where: short stacking energy: -91.008 Base-Backbone interact. energy: -0.038 local terms energy: -96.122528 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -26.094 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: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -292.309434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.309434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.320918 (E_RNA) where: Base-Base interactions energy: -187.461 where: short stacking energy: -94.362 Base-Backbone interact. energy: -0.100 local terms energy: -104.759363 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -29.214 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: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -263.889406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.889406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.982124 (E_RNA) where: Base-Base interactions energy: -161.765 where: short stacking energy: -92.087 Base-Backbone interact. energy: -0.196 local terms energy: -102.020925 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -26.916 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: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -168.624164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.624164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.723003 (E_RNA) where: Base-Base interactions energy: -87.052 where: short stacking energy: -49.674 Base-Backbone interact. energy: -0.215 local terms energy: -81.455602 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -10.376 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -167.844944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.844944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.935086 (E_RNA) where: Base-Base interactions energy: -92.950 where: short stacking energy: -60.492 Base-Backbone interact. energy: -0.045 local terms energy: -74.940619 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -11.350 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: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -191.007265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.007265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.069833 (E_RNA) where: Base-Base interactions energy: -115.441 where: short stacking energy: -64.918 Base-Backbone interact. energy: -0.992 local terms energy: -74.636968 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -16.127 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -7.708 tors. eta vs tors. theta energy: -17.046 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: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -152.584753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.584753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.584753 (E_RNA) where: Base-Base interactions energy: -73.982 where: short stacking energy: -43.573 Base-Backbone interact. energy: 1.221 local terms energy: -79.823591 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -8.861 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: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -135.492716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.492716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.816475 (E_RNA) where: Base-Base interactions energy: -68.720 where: short stacking energy: -31.851 Base-Backbone interact. energy: -0.349 local terms energy: -66.747676 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -1.007 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -287.556675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.556675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.556675 (E_RNA) where: Base-Base interactions energy: -180.398 where: short stacking energy: -97.598 Base-Backbone interact. energy: -0.311 local terms energy: -106.848119 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -27.347 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -271.726142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.726142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.726142 (E_RNA) where: Base-Base interactions energy: -164.134 where: short stacking energy: -90.005 Base-Backbone interact. energy: -0.211 local terms energy: -107.381489 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -28.455 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: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -276.059889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.059889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.131188 (E_RNA) where: Base-Base interactions energy: -168.347 where: short stacking energy: -97.448 Base-Backbone interact. energy: 1.765 local terms energy: -109.548873 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -28.057 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -245.368364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.368364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.368364 (E_RNA) where: Base-Base interactions energy: -159.468 where: short stacking energy: -85.132 Base-Backbone interact. energy: -0.144 local terms energy: -85.756442 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -21.863 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: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -235.969998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.969998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.991833 (E_RNA) where: Base-Base interactions energy: -144.628 where: short stacking energy: -67.424 Base-Backbone interact. energy: -0.143 local terms energy: -91.220745 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -18.661 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: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -178.582127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.582127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.585739 (E_RNA) where: Base-Base interactions energy: -100.959 where: short stacking energy: -57.900 Base-Backbone interact. energy: -0.659 local terms energy: -76.967771 where: bonds (distance) C4'-P energy: -11.622 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -18.301 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: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -199.489326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.489326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.533451 (E_RNA) where: Base-Base interactions energy: -127.203 where: short stacking energy: -70.938 Base-Backbone interact. energy: -0.091 local terms energy: -72.239252 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -10.370 flat angles P-C4'-P energy: -7.195 tors. eta vs tors. theta energy: -17.605 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -151.286828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.286828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.286828 (E_RNA) where: Base-Base interactions energy: -77.648 where: short stacking energy: -47.513 Base-Backbone interact. energy: -2.551 local terms energy: -71.087372 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -6.170 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -139.647703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.647703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.660756 (E_RNA) where: Base-Base interactions energy: -67.422 where: short stacking energy: -43.345 Base-Backbone interact. energy: -0.395 local terms energy: -71.844257 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -9.439 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: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -138.175466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.175466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.258330 (E_RNA) where: Base-Base interactions energy: -79.723 where: short stacking energy: -50.941 Base-Backbone interact. energy: -0.156 local terms energy: -58.379112 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -4.660 tors. eta vs tors. theta energy: -4.356 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -283.923469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.923469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.923469 (E_RNA) where: Base-Base interactions energy: -171.728 where: short stacking energy: -91.456 Base-Backbone interact. energy: -0.001 local terms energy: -112.193675 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -24.129 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: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -269.513448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.513448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.597568 (E_RNA) where: Base-Base interactions energy: -171.067 where: short stacking energy: -96.399 Base-Backbone interact. energy: -0.032 local terms energy: -98.497772 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -26.237 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: 9 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -266.442021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.442021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.442021 (E_RNA) where: Base-Base interactions energy: -161.481 where: short stacking energy: -84.350 Base-Backbone interact. energy: -0.079 local terms energy: -104.881110 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -25.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -255.263881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.263881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.384340 (E_RNA) where: Base-Base interactions energy: -154.485 where: short stacking energy: -86.624 Base-Backbone interact. energy: -0.092 local terms energy: -100.806861 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -22.688 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -242.910575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.910575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.421830 (E_RNA) where: Base-Base interactions energy: -149.372 where: short stacking energy: -75.564 Base-Backbone interact. energy: -0.287 local terms energy: -93.762680 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -8.227 tors. eta vs tors. theta energy: -23.330 Dist. restrs. and SS energy: 0.511 (S_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: 79 Temperature: 1.150000 Total energy: -166.699298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.699298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.731189 (E_RNA) where: Base-Base interactions energy: -82.650 where: short stacking energy: -55.437 Base-Backbone interact. energy: -0.124 local terms energy: -83.956776 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -8.778 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: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -174.771085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.771085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.771085 (E_RNA) where: Base-Base interactions energy: -98.739 where: short stacking energy: -53.380 Base-Backbone interact. energy: -0.438 local terms energy: -75.594862 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -6.598 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: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -143.419403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.419403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.480702 (E_RNA) where: Base-Base interactions energy: -77.926 where: short stacking energy: -42.141 Base-Backbone interact. energy: 0.406 local terms energy: -65.960682 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -1.243 tors. eta vs tors. theta energy: -8.251 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -138.313193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.313193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.313193 (E_RNA) where: Base-Base interactions energy: -66.634 where: short stacking energy: -36.256 Base-Backbone interact. energy: -0.408 local terms energy: -71.271708 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -0.431 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: 79 Temperature: 1.350000 Total energy: -140.966040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.966040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.000906 (E_RNA) where: Base-Base interactions energy: -71.187 where: short stacking energy: -40.791 Base-Backbone interact. energy: -0.172 local terms energy: -69.642409 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -15.143 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -2.222 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -294.049915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.049915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.076629 (E_RNA) where: Base-Base interactions energy: -186.360 where: short stacking energy: -105.919 Base-Backbone interact. energy: -0.099 local terms energy: -107.617098 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -29.392 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: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -273.607523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.607523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.607523 (E_RNA) where: Base-Base interactions energy: -171.087 where: short stacking energy: -93.147 Base-Backbone interact. energy: -0.023 local terms energy: -102.497423 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -27.396 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -258.160160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.160160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.449852 (E_RNA) where: Base-Base interactions energy: -165.981 where: short stacking energy: -81.835 Base-Backbone interact. energy: 1.032 local terms energy: -93.500346 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -16.204 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: 4, replica: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -266.932676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.932676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.932676 (E_RNA) where: Base-Base interactions energy: -163.370 where: short stacking energy: -83.403 Base-Backbone interact. energy: -0.035 local terms energy: -103.527360 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -24.767 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: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -246.374484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.374484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.408125 (E_RNA) where: Base-Base interactions energy: -145.145 where: short stacking energy: -73.721 Base-Backbone interact. energy: -0.032 local terms energy: -101.230455 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -23.218 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: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -173.196138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.196138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.260999 (E_RNA) where: Base-Base interactions energy: -98.492 where: short stacking energy: -57.544 Base-Backbone interact. energy: -0.433 local terms energy: -74.335444 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -12.689 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: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -145.362678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.362678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.532481 (E_RNA) where: Base-Base interactions energy: -71.701 where: short stacking energy: -38.183 Base-Backbone interact. energy: 0.546 local terms energy: -74.378325 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -1.887 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: 80 Temperature: 1.250000 Total energy: -174.246093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.246093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.294563 (E_RNA) where: Base-Base interactions energy: -96.482 where: short stacking energy: -49.631 Base-Backbone interact. energy: -0.399 local terms energy: -77.413843 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -9.083 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: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -151.799795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.799795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.799795 (E_RNA) where: Base-Base interactions energy: -85.234 where: short stacking energy: -56.302 Base-Backbone interact. energy: -0.127 local terms energy: -66.439189 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -13.356 flat angles P-C4'-P energy: -0.170 tors. eta vs tors. theta energy: -11.684 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: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -137.890468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.890468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.890468 (E_RNA) where: Base-Base interactions energy: -69.131 where: short stacking energy: -39.328 Base-Backbone interact. energy: -0.107 local terms energy: -68.652209 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -3.707 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: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -285.268935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.268935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.316184 (E_RNA) where: Base-Base interactions energy: -170.009 where: short stacking energy: -97.558 Base-Backbone interact. energy: -0.099 local terms energy: -115.207568 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -28.632 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: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -277.190451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.190451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.190451 (E_RNA) where: Base-Base interactions energy: -169.168 where: short stacking energy: -89.016 Base-Backbone interact. energy: -0.226 local terms energy: -107.795595 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -16.531 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: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -276.680310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.680310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.693118 (E_RNA) where: Base-Base interactions energy: -168.838 where: short stacking energy: -93.648 Base-Backbone interact. energy: -0.076 local terms energy: -107.779776 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -27.847 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: 81 Temperature: 1.050000 Total energy: -281.966118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.966118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.025784 (E_RNA) where: Base-Base interactions energy: -185.934 where: short stacking energy: -102.287 Base-Backbone interact. energy: -0.064 local terms energy: -96.028369 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -19.116 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -32.235 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -240.522232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.522232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.541331 (E_RNA) where: Base-Base interactions energy: -149.960 where: short stacking energy: -76.659 Base-Backbone interact. energy: 1.653 local terms energy: -92.234745 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -21.761 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: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -157.963307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.963307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.963307 (E_RNA) where: Base-Base interactions energy: -95.227 where: short stacking energy: -50.201 Base-Backbone interact. energy: 0.301 local terms energy: -63.037837 where: bonds (distance) C4'-P energy: -13.230 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -13.462 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -3.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -177.243892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.243892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.259022 (E_RNA) where: Base-Base interactions energy: -95.559 where: short stacking energy: -60.891 Base-Backbone interact. energy: -0.139 local terms energy: -81.560156 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -16.735 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: 8, replica: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -162.693548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.693548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.741783 (E_RNA) where: Base-Base interactions energy: -89.375 where: short stacking energy: -40.759 Base-Backbone interact. energy: -0.319 local terms energy: -73.047834 where: bonds (distance) C4'-P energy: -11.681 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -5.556 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -153.913005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.913005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.913005 (E_RNA) where: Base-Base interactions energy: -92.676 where: short stacking energy: -57.928 Base-Backbone interact. energy: -0.129 local terms energy: -61.107751 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -14.033 flat angles C4'-P-C4' energy: -6.779 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -11.095 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: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -145.840010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.840010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.840010 (E_RNA) where: Base-Base interactions energy: -77.523 where: short stacking energy: -38.125 Base-Backbone interact. energy: -0.203 local terms energy: -68.114541 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -7.305 tors. eta vs tors. theta energy: -4.007 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: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -295.969470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.969470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.972299 (E_RNA) where: Base-Base interactions energy: -184.745 where: short stacking energy: -107.777 Base-Backbone interact. energy: -0.012 local terms energy: -111.215263 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -32.821 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: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -271.631519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.631519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.680137 (E_RNA) where: Base-Base interactions energy: -173.419 where: short stacking energy: -96.370 Base-Backbone interact. energy: -0.104 local terms energy: -98.157645 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -26.773 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: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -276.593119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.593119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.593119 (E_RNA) where: Base-Base interactions energy: -168.952 where: short stacking energy: -94.593 Base-Backbone interact. energy: -0.291 local terms energy: -107.350258 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -30.313 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: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -265.427462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.427462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.427462 (E_RNA) where: Base-Base interactions energy: -170.271 where: short stacking energy: -91.634 Base-Backbone interact. energy: -0.074 local terms energy: -95.081803 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -22.084 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: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -178.314914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.314914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.314914 (E_RNA) where: Base-Base interactions energy: -89.999 where: short stacking energy: -60.622 Base-Backbone interact. energy: -0.339 local terms energy: -87.977282 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -10.535 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: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -252.469524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.469524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.572543 (E_RNA) where: Base-Base interactions energy: -164.540 where: short stacking energy: -81.923 Base-Backbone interact. energy: -0.270 local terms energy: -87.762431 where: bonds (distance) C4'-P energy: -14.853 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -23.828 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: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -145.132678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.132678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.268373 (E_RNA) where: Base-Base interactions energy: -69.347 where: short stacking energy: -38.797 Base-Backbone interact. energy: -0.093 local terms energy: -75.827530 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -14.634 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -5.580 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: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -152.269974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.269974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.269974 (E_RNA) where: Base-Base interactions energy: -82.316 where: short stacking energy: -38.758 Base-Backbone interact. energy: 4.281 local terms energy: -74.235011 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -1.365 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: 9, replica: 7 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -145.867378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.867378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.870284 (E_RNA) where: Base-Base interactions energy: -75.948 where: short stacking energy: -41.916 Base-Backbone interact. energy: -0.192 local terms energy: -69.730639 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -14.319 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -6.402 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -138.147906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.147906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.185673 (E_RNA) where: Base-Base interactions energy: -71.679 where: short stacking energy: -40.248 Base-Backbone interact. energy: -0.579 local terms energy: -65.928139 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -5.312 tors. eta vs tors. theta energy: -7.781 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: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -301.473998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.473998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.502052 (E_RNA) where: Base-Base interactions energy: -193.225 where: short stacking energy: -107.805 Base-Backbone interact. energy: -0.025 local terms energy: -108.251930 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -29.749 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: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -299.356165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.356165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.473985 (E_RNA) where: Base-Base interactions energy: -186.668 where: short stacking energy: -105.835 Base-Backbone interact. energy: -0.151 local terms energy: -112.654980 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -30.841 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -266.966949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.966949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.023494 (E_RNA) where: Base-Base interactions energy: -167.938 where: short stacking energy: -93.557 Base-Backbone interact. energy: -0.003 local terms energy: -99.082297 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -28.489 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: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -280.151611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.151611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.245158 (E_RNA) where: Base-Base interactions energy: -175.545 where: short stacking energy: -97.145 Base-Backbone interact. energy: -0.061 local terms energy: -104.639812 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -31.809 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: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -193.671058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.671058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.735632 (E_RNA) where: Base-Base interactions energy: -105.735 where: short stacking energy: -66.356 Base-Backbone interact. energy: -0.252 local terms energy: -87.748770 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -15.475 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -244.163910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.163910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.259842 (E_RNA) where: Base-Base interactions energy: -156.610 where: short stacking energy: -82.629 Base-Backbone interact. energy: -0.618 local terms energy: -87.031825 where: bonds (distance) C4'-P energy: -12.977 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -26.296 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -168.909009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.909009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.909009 (E_RNA) where: Base-Base interactions energy: -87.606 where: short stacking energy: -59.168 Base-Backbone interact. energy: -0.289 local terms energy: -81.013203 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -13.357 Dist. restrs. and SS energy: 0.000 (S_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: 83 Temperature: 1.250000 Total energy: -146.900784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.900784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.979965 (E_RNA) where: Base-Base interactions energy: -78.744 where: short stacking energy: -52.438 Base-Backbone interact. energy: -0.023 local terms energy: -68.212320 where: bonds (distance) C4'-P energy: -13.786 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -8.877 tors. eta vs tors. theta energy: -9.916 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: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -151.640301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.640301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.640301 (E_RNA) where: Base-Base interactions energy: -82.912 where: short stacking energy: -54.141 Base-Backbone interact. energy: 0.533 local terms energy: -69.260826 where: bonds (distance) C4'-P energy: -11.153 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -9.121 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: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -127.096705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.096705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.129723 (E_RNA) where: Base-Base interactions energy: -57.807 where: short stacking energy: -33.782 Base-Backbone interact. energy: -0.706 local terms energy: -68.617214 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -12.181 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -6.777 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: 2 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -272.513358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.513358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.520576 (E_RNA) where: Base-Base interactions energy: -162.574 where: short stacking energy: -80.273 Base-Backbone interact. energy: -0.127 local terms energy: -109.819229 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -25.212 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: 84 Temperature: 0.950000 Total energy: -297.502758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.502758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.014913 (E_RNA) where: Base-Base interactions energy: -188.903 where: short stacking energy: -93.837 Base-Backbone interact. energy: -0.026 local terms energy: -109.086039 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -29.294 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -272.944948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.944948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.944948 (E_RNA) where: Base-Base interactions energy: -173.944 where: short stacking energy: -97.709 Base-Backbone interact. energy: -0.002 local terms energy: -98.999350 where: bonds (distance) C4'-P energy: -14.191 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -27.501 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: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -249.988273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.988273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.016641 (E_RNA) where: Base-Base interactions energy: -157.055 where: short stacking energy: -84.038 Base-Backbone interact. energy: -0.006 local terms energy: -92.955239 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -25.041 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: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -256.415720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.415720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.415720 (E_RNA) where: Base-Base interactions energy: -162.265 where: short stacking energy: -82.446 Base-Backbone interact. energy: -0.365 local terms energy: -93.785035 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -24.238 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: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -155.763262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.763262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.923679 (E_RNA) where: Base-Base interactions energy: -77.033 where: short stacking energy: -51.563 Base-Backbone interact. energy: -0.795 local terms energy: -78.095207 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -10.134 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: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -173.849729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.849729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.541638 (E_RNA) where: Base-Base interactions energy: -92.036 where: short stacking energy: -54.780 Base-Backbone interact. energy: -0.052 local terms energy: -82.453147 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -9.345 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -142.525951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.525951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.544177 (E_RNA) where: Base-Base interactions energy: -76.241 where: short stacking energy: -46.550 Base-Backbone interact. energy: -0.373 local terms energy: -65.930284 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -15.406 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -3.824 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -153.766411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.766411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.782746 (E_RNA) where: Base-Base interactions energy: -78.083 where: short stacking energy: -42.113 Base-Backbone interact. energy: -0.131 local terms energy: -75.568332 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -6.585 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: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -140.111653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.111653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.111653 (E_RNA) where: Base-Base interactions energy: -84.514 where: short stacking energy: -40.724 Base-Backbone interact. energy: -0.397 local terms energy: -55.200471 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -10.754 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: -1.934 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: 1, replica: 2 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -292.865132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.865132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.865132 (E_RNA) where: Base-Base interactions energy: -188.048 where: short stacking energy: -102.446 Base-Backbone interact. energy: 0.954 local terms energy: -105.771137 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -28.814 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: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -271.601213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.601213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.749175 (E_RNA) where: Base-Base interactions energy: -162.014 where: short stacking energy: -92.866 Base-Backbone interact. energy: -0.192 local terms energy: -109.543291 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -26.840 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: 3, replica: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -288.019519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.019519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.049956 (E_RNA) where: Base-Base interactions energy: -183.557 where: short stacking energy: -97.048 Base-Backbone interact. energy: -0.245 local terms energy: -104.247758 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -20.749 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -28.019 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: 85 Temperature: 1.050000 Total energy: -248.670452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.670452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.680373 (E_RNA) where: Base-Base interactions energy: -153.667 where: short stacking energy: -82.987 Base-Backbone interact. energy: -0.066 local terms energy: -94.947251 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -21.405 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: 85 Temperature: 1.100000 Total energy: -258.175330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.175330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.175330 (E_RNA) where: Base-Base interactions energy: -167.281 where: short stacking energy: -95.580 Base-Backbone interact. energy: -0.007 local terms energy: -90.887123 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -24.528 Dist. restrs. and SS energy: 0.000 (S_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: 85 Temperature: 1.150000 Total energy: -193.675740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.675740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.675740 (E_RNA) where: Base-Base interactions energy: -108.459 where: short stacking energy: -63.029 Base-Backbone interact. energy: -0.171 local terms energy: -85.045586 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -13.733 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -14.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -159.065707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.065707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.193501 (E_RNA) where: Base-Base interactions energy: -86.906 where: short stacking energy: -52.538 Base-Backbone interact. energy: -0.614 local terms energy: -71.673516 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -16.266 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -10.386 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -146.796805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.796805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.796805 (E_RNA) where: Base-Base interactions energy: -84.030 where: short stacking energy: -48.956 Base-Backbone interact. energy: 0.119 local terms energy: -62.886405 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -1.885 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: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -141.481923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.481923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.531052 (E_RNA) where: Base-Base interactions energy: -64.201 where: short stacking energy: -37.224 Base-Backbone interact. energy: -0.336 local terms energy: -76.994698 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -18.707 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -0.130 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: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -142.236173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.236173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.368225 (E_RNA) where: Base-Base interactions energy: -73.669 where: short stacking energy: -43.856 Base-Backbone interact. energy: -0.370 local terms energy: -68.329630 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -2.158 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: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -275.353519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.353519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.357374 (E_RNA) where: Base-Base interactions energy: -172.669 where: short stacking energy: -93.884 Base-Backbone interact. energy: -0.273 local terms energy: -102.415011 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -23.133 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: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -274.347468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.347468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.347468 (E_RNA) where: Base-Base interactions energy: -167.500 where: short stacking energy: -91.388 Base-Backbone interact. energy: -0.167 local terms energy: -106.681059 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -25.825 Dist. restrs. and SS energy: -0.000 (S_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: 86 Temperature: 1.000000 Total energy: -290.147290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.147290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.147290 (E_RNA) where: Base-Base interactions energy: -181.946 where: short stacking energy: -102.865 Base-Backbone interact. energy: -0.009 local terms energy: -108.192191 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -30.631 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: 86 Temperature: 1.050000 Total energy: -258.278602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.278602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.458486 (E_RNA) where: Base-Base interactions energy: -157.076 where: short stacking energy: -85.944 Base-Backbone interact. energy: -0.635 local terms energy: -100.747970 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -19.554 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: 5, replica: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -263.670971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.670971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.704481 (E_RNA) where: Base-Base interactions energy: -165.398 where: short stacking energy: -90.735 Base-Backbone interact. energy: -0.098 local terms energy: -98.208411 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -26.456 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: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -166.775751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.775751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.846079 (E_RNA) where: Base-Base interactions energy: -82.108 where: short stacking energy: -56.702 Base-Backbone interact. energy: -0.411 local terms energy: -84.327039 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -14.354 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: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -168.902278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.902278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.918340 (E_RNA) where: Base-Base interactions energy: -95.286 where: short stacking energy: -57.578 Base-Backbone interact. energy: -0.382 local terms energy: -73.250236 where: bonds (distance) C4'-P energy: -13.190 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -7.622 tors. eta vs tors. theta energy: -11.690 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -173.015901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.015901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.530817 (E_RNA) where: Base-Base interactions energy: -98.771 where: short stacking energy: -61.332 Base-Backbone interact. energy: 2.764 local terms energy: -77.523924 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -13.766 flat angles P-C4'-P energy: -8.121 tors. eta vs tors. theta energy: -16.808 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -142.827201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.827201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.945149 (E_RNA) where: Base-Base interactions energy: -69.565 where: short stacking energy: -43.505 Base-Backbone interact. energy: -0.207 local terms energy: -73.173261 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -14.888 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -6.059 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -140.244295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.244295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.431825 (E_RNA) where: Base-Base interactions energy: -75.335 where: short stacking energy: -37.371 Base-Backbone interact. energy: -0.631 local terms energy: -64.465956 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -12.455 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -3.442 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: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -271.498889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.498889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.498889 (E_RNA) where: Base-Base interactions energy: -161.736 where: short stacking energy: -91.915 Base-Backbone interact. energy: -0.177 local terms energy: -109.586035 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -22.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -281.265342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.265342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.278626 (E_RNA) where: Base-Base interactions energy: -178.317 where: short stacking energy: -94.340 Base-Backbone interact. energy: -0.017 local terms energy: -102.944420 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -30.306 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: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -290.351224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.351224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.365995 (E_RNA) where: Base-Base interactions energy: -180.681 where: short stacking energy: -102.660 Base-Backbone interact. energy: -0.025 local terms energy: -109.659906 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -29.238 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: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -261.127249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.127249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.127249 (E_RNA) where: Base-Base interactions energy: -155.838 where: short stacking energy: -82.212 Base-Backbone interact. energy: -0.001 local terms energy: -105.288999 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -24.999 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: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -264.254401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.254401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.523603 (E_RNA) where: Base-Base interactions energy: -152.939 where: short stacking energy: -82.970 Base-Backbone interact. energy: -0.127 local terms energy: -111.458158 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -30.881 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -180.649120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.649120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.649120 (E_RNA) where: Base-Base interactions energy: -105.404 where: short stacking energy: -50.094 Base-Backbone interact. energy: -0.103 local terms energy: -75.142705 where: bonds (distance) C4'-P energy: -11.102 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -9.115 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: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -150.234580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.234580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.234580 (E_RNA) where: Base-Base interactions energy: -71.327 where: short stacking energy: -43.982 Base-Backbone interact. energy: -0.203 local terms energy: -78.704727 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -10.454 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: 8, replica: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -153.691449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.691449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.767517 (E_RNA) where: Base-Base interactions energy: -79.688 where: short stacking energy: -46.712 Base-Backbone interact. energy: -0.333 local terms energy: -73.746327 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -17.850 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -6.686 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: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -143.345015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.345015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.399183 (E_RNA) where: Base-Base interactions energy: -75.304 where: short stacking energy: -43.193 Base-Backbone interact. energy: -0.292 local terms energy: -67.803455 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -13.510 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -4.225 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: 87 Temperature: 1.350000 Total energy: -137.392635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.392635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.790504 (E_RNA) where: Base-Base interactions energy: -73.255 where: short stacking energy: -42.063 Base-Backbone interact. energy: -0.888 local terms energy: -63.647287 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -8.642 tors. eta vs tors. theta energy: -0.260 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: 88 Temperature: 0.900000 Total energy: -271.297933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.297933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.297933 (E_RNA) where: Base-Base interactions energy: -177.238 where: short stacking energy: -96.872 Base-Backbone interact. energy: -0.049 local terms energy: -94.011430 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -21.409 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: 88 Temperature: 0.950000 Total energy: -274.682081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.682081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.767221 (E_RNA) where: Base-Base interactions energy: -167.048 where: short stacking energy: -95.023 Base-Backbone interact. energy: -0.008 local terms energy: -107.711218 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -24.279 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: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -282.270461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.270461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.302993 (E_RNA) where: Base-Base interactions energy: -183.287 where: short stacking energy: -101.235 Base-Backbone interact. energy: -0.101 local terms energy: -98.914756 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -23.565 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: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -263.301936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.301936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.404203 (E_RNA) where: Base-Base interactions energy: -164.478 where: short stacking energy: -90.435 Base-Backbone interact. energy: -0.001 local terms energy: -98.925487 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -27.904 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -267.345274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.345274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.345274 (E_RNA) where: Base-Base interactions energy: -165.742 where: short stacking energy: -90.171 Base-Backbone interact. energy: -0.016 local terms energy: -101.587125 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -27.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -178.083038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.083038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.083038 (E_RNA) where: Base-Base interactions energy: -104.025 where: short stacking energy: -52.945 Base-Backbone interact. energy: -0.097 local terms energy: -73.960619 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -5.827 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: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -139.541482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.541482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.541482 (E_RNA) where: Base-Base interactions energy: -73.189 where: short stacking energy: -42.203 Base-Backbone interact. energy: -0.330 local terms energy: -66.022196 where: bonds (distance) C4'-P energy: -9.846 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -2.814 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: 8, replica: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -148.990745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.990745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.990745 (E_RNA) where: Base-Base interactions energy: -73.610 where: short stacking energy: -38.009 Base-Backbone interact. energy: -0.087 local terms energy: -75.293925 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -5.562 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: 9, replica: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -142.308945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.308945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.560046 (E_RNA) where: Base-Base interactions energy: -70.306 where: short stacking energy: -32.429 Base-Backbone interact. energy: 0.171 local terms energy: -72.424449 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -12.550 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -4.849 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: 10, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -133.178301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.178301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.198906 (E_RNA) where: Base-Base interactions energy: -73.075 where: short stacking energy: -44.552 Base-Backbone interact. energy: -0.197 local terms energy: -59.927450 where: bonds (distance) C4'-P energy: -12.916 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -11.991 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -5.381 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: 89 Temperature: 0.900000 Total energy: -280.750068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.750068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.844764 (E_RNA) where: Base-Base interactions energy: -179.022 where: short stacking energy: -99.559 Base-Backbone interact. energy: -0.186 local terms energy: -101.636255 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -16.820 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -31.434 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: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -282.982483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.982483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.998256 (E_RNA) where: Base-Base interactions energy: -186.897 where: short stacking energy: -106.226 Base-Backbone interact. energy: -0.004 local terms energy: -96.097001 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -8.049 tors. eta vs tors. theta energy: -29.413 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: 89 Temperature: 1.000000 Total energy: -259.399541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.399541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.474189 (E_RNA) where: Base-Base interactions energy: -158.022 where: short stacking energy: -82.840 Base-Backbone interact. energy: -0.086 local terms energy: -101.365701 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -23.985 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: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -274.912716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.912716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.067556 (E_RNA) where: Base-Base interactions energy: -168.348 where: short stacking energy: -95.735 Base-Backbone interact. energy: -0.612 local terms energy: -106.108023 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -33.180 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: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -261.579237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.579237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.579237 (E_RNA) where: Base-Base interactions energy: -165.956 where: short stacking energy: -96.261 Base-Backbone interact. energy: -0.012 local terms energy: -95.611510 where: bonds (distance) C4'-P energy: -13.943 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -29.329 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: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -170.931817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.931817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.931817 (E_RNA) where: Base-Base interactions energy: -98.921 where: short stacking energy: -50.768 Base-Backbone interact. energy: -0.581 local terms energy: -71.429876 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -13.050 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -3.784 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: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -185.621057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.621057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.621057 (E_RNA) where: Base-Base interactions energy: -104.656 where: short stacking energy: -62.532 Base-Backbone interact. energy: -0.087 local terms energy: -80.878188 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -7.478 tors. eta vs tors. theta energy: -10.374 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: 8, replica: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -150.827449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.827449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.866383 (E_RNA) where: Base-Base interactions energy: -81.058 where: short stacking energy: -47.039 Base-Backbone interact. energy: -0.183 local terms energy: -69.625166 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -12.462 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -2.682 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: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -153.189950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.189950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.313713 (E_RNA) where: Base-Base interactions energy: -84.548 where: short stacking energy: -53.864 Base-Backbone interact. energy: -0.087 local terms energy: -68.679164 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -16.052 flat angles C4'-P-C4' energy: -9.750 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -14.353 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: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -124.760094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.760094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.760094 (E_RNA) where: Base-Base interactions energy: -63.431 where: short stacking energy: -34.538 Base-Backbone interact. energy: -0.537 local terms energy: -60.792574 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -8.930 flat angles P-C4'-P energy: -7.470 tors. eta vs tors. theta energy: -7.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -282.539596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.539596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.607078 (E_RNA) where: Base-Base interactions energy: -174.818 where: short stacking energy: -93.244 Base-Backbone interact. energy: -0.137 local terms energy: -107.652542 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -27.253 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: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -278.242630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.242630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.242630 (E_RNA) where: Base-Base interactions energy: -179.403 where: short stacking energy: -96.979 Base-Backbone interact. energy: -0.149 local terms energy: -98.691294 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -31.386 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: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -270.283386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.283386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.304478 (E_RNA) where: Base-Base interactions energy: -167.252 where: short stacking energy: -94.324 Base-Backbone interact. energy: -0.071 local terms energy: -102.981267 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -28.156 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -271.382750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.382750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.400680 (E_RNA) where: Base-Base interactions energy: -165.801 where: short stacking energy: -98.986 Base-Backbone interact. energy: -0.013 local terms energy: -105.586125 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -28.411 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: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -263.804570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.804570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.893305 (E_RNA) where: Base-Base interactions energy: -166.943 where: short stacking energy: -94.503 Base-Backbone interact. energy: 0.095 local terms energy: -97.045188 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -26.153 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -154.288948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.288948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.290792 (E_RNA) where: Base-Base interactions energy: -85.372 where: short stacking energy: -34.974 Base-Backbone interact. energy: -0.326 local terms energy: -68.593447 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -2.200 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: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -166.114269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.114269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.114269 (E_RNA) where: Base-Base interactions energy: -83.588 where: short stacking energy: -43.171 Base-Backbone interact. energy: -0.155 local terms energy: -82.371676 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -2.739 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: 8, replica: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -157.112144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.112144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.364298 (E_RNA) where: Base-Base interactions energy: -85.243 where: short stacking energy: -52.479 Base-Backbone interact. energy: -0.178 local terms energy: -71.943251 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -11.819 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -151.116921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.116921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.227562 (E_RNA) where: Base-Base interactions energy: -84.634 where: short stacking energy: -43.459 Base-Backbone interact. energy: -0.584 local terms energy: -66.009836 where: bonds (distance) C4'-P energy: -12.802 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -14.312 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -6.751 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -133.170911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.170911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.415079 (E_RNA) where: Base-Base interactions energy: -64.421 where: short stacking energy: -41.784 Base-Backbone interact. energy: -0.130 local terms energy: -68.864497 where: bonds (distance) C4'-P energy: -10.883 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -8.014 tors. eta vs tors. theta energy: -7.880 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -272.992414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.992414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.064758 (E_RNA) where: Base-Base interactions energy: -169.062 where: short stacking energy: -89.953 Base-Backbone interact. energy: -0.100 local terms energy: -103.902923 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -25.302 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -272.858779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.858779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.858779 (E_RNA) where: Base-Base interactions energy: -168.238 where: short stacking energy: -98.640 Base-Backbone interact. energy: -0.003 local terms energy: -104.618401 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -26.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -286.011752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.011752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.013705 (E_RNA) where: Base-Base interactions energy: -178.556 where: short stacking energy: -100.177 Base-Backbone interact. energy: -0.048 local terms energy: -107.409804 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -29.518 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -251.846793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.846793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.846793 (E_RNA) where: Base-Base interactions energy: -154.236 where: short stacking energy: -76.149 Base-Backbone interact. energy: -0.269 local terms energy: -97.342135 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -24.513 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: 5, replica: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -260.961524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.961524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.961524 (E_RNA) where: Base-Base interactions energy: -157.378 where: short stacking energy: -90.427 Base-Backbone interact. energy: -0.071 local terms energy: -103.513081 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -29.137 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: 6, replica: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -161.493463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.493463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.493463 (E_RNA) where: Base-Base interactions energy: -85.399 where: short stacking energy: -53.746 Base-Backbone interact. energy: -0.010 local terms energy: -76.085067 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -11.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -169.474768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.474768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.675799 (E_RNA) where: Base-Base interactions energy: -94.783 where: short stacking energy: -52.221 Base-Backbone interact. energy: -0.199 local terms energy: -74.693890 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -7.903 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: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -153.268815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.268815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.290052 (E_RNA) where: Base-Base interactions energy: -77.346 where: short stacking energy: -45.419 Base-Backbone interact. energy: -0.313 local terms energy: -75.631660 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -7.094 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -145.636014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.636014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.636674 (E_RNA) where: Base-Base interactions energy: -69.735 where: short stacking energy: -35.629 Base-Backbone interact. energy: -0.397 local terms energy: -75.504672 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -6.686 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: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -128.709981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.709981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.709981 (E_RNA) where: Base-Base interactions energy: -62.405 where: short stacking energy: -35.413 Base-Backbone interact. energy: -0.733 local terms energy: -65.572041 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -2.614 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -282.815325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.815325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.836482 (E_RNA) where: Base-Base interactions energy: -174.844 where: short stacking energy: -103.967 Base-Backbone interact. energy: -0.565 local terms energy: -107.427521 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -31.789 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: 92 Temperature: 0.950000 Total energy: -271.229518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.229518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.229518 (E_RNA) where: Base-Base interactions energy: -165.132 where: short stacking energy: -85.607 Base-Backbone interact. energy: -0.071 local terms energy: -106.027030 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -18.508 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: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -274.640921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.640921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.640921 (E_RNA) where: Base-Base interactions energy: -169.497 where: short stacking energy: -97.519 Base-Backbone interact. energy: -0.010 local terms energy: -105.134667 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -26.240 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: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -259.621798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.621798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.656791 (E_RNA) where: Base-Base interactions energy: -156.834 where: short stacking energy: -83.854 Base-Backbone interact. energy: -0.036 local terms energy: -102.786418 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -26.051 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: 92 Temperature: 1.100000 Total energy: -258.659815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.659815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.745344 (E_RNA) where: Base-Base interactions energy: -164.420 where: short stacking energy: -94.963 Base-Backbone interact. energy: -0.033 local terms energy: -94.292602 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -15.668 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -26.874 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: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -172.514694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.514694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.644674 (E_RNA) where: Base-Base interactions energy: -91.384 where: short stacking energy: -56.520 Base-Backbone interact. energy: 0.423 local terms energy: -81.684196 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -10.782 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -172.463115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.463115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.543922 (E_RNA) where: Base-Base interactions energy: -90.123 where: short stacking energy: -59.031 Base-Backbone interact. energy: -0.118 local terms energy: -82.303525 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -13.013 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: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -154.128554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.128554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.180780 (E_RNA) where: Base-Base interactions energy: -83.176 where: short stacking energy: -47.436 Base-Backbone interact. energy: -0.182 local terms energy: -70.822147 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -13.505 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -6.286 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: 92 Temperature: 1.300000 Total energy: -139.552290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.552290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.602544 (E_RNA) where: Base-Base interactions energy: -68.743 where: short stacking energy: -41.208 Base-Backbone interact. energy: 1.166 local terms energy: -72.025181 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -5.228 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: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -128.594207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.594207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.594207 (E_RNA) where: Base-Base interactions energy: -63.356 where: short stacking energy: -34.734 Base-Backbone interact. energy: -0.563 local terms energy: -64.675121 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -15.761 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -2.931 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: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -290.346491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.346491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.346491 (E_RNA) where: Base-Base interactions energy: -183.806 where: short stacking energy: -102.622 Base-Backbone interact. energy: -0.008 local terms energy: -106.531934 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -31.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -283.878355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.878355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.878355 (E_RNA) where: Base-Base interactions energy: -186.903 where: short stacking energy: -107.846 Base-Backbone interact. energy: -0.125 local terms energy: -96.850156 where: bonds (distance) C4'-P energy: -11.267 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -30.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -267.774897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.774897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.850061 (E_RNA) where: Base-Base interactions energy: -163.531 where: short stacking energy: -94.867 Base-Backbone interact. energy: -0.339 local terms energy: -103.980456 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -24.933 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: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -267.262445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.262445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.276800 (E_RNA) where: Base-Base interactions energy: -163.648 where: short stacking energy: -94.788 Base-Backbone interact. energy: -0.070 local terms energy: -103.559007 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -26.814 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -251.248193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.248193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.250174 (E_RNA) where: Base-Base interactions energy: -152.548 where: short stacking energy: -73.044 Base-Backbone interact. energy: -0.010 local terms energy: -98.692267 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -23.105 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -172.117750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.117750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.259598 (E_RNA) where: Base-Base interactions energy: -99.731 where: short stacking energy: -55.660 Base-Backbone interact. energy: -0.304 local terms energy: -72.225005 where: bonds (distance) C4'-P energy: -12.755 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -8.043 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -157.333003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.333003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.373715 (E_RNA) where: Base-Base interactions energy: -79.894 where: short stacking energy: -49.505 Base-Backbone interact. energy: -0.048 local terms energy: -77.431531 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -7.350 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: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -151.692574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.692574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.692574 (E_RNA) where: Base-Base interactions energy: -77.326 where: short stacking energy: -47.829 Base-Backbone interact. energy: -0.330 local terms energy: -74.036825 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -19.464 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -10.162 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: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -137.914323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.914323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.105315 (E_RNA) where: Base-Base interactions energy: -63.682 where: short stacking energy: -35.696 Base-Backbone interact. energy: 0.402 local terms energy: -74.826140 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -3.377 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: 10, replica: 7 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -139.987580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.987580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.990284 (E_RNA) where: Base-Base interactions energy: -77.999 where: short stacking energy: -42.745 Base-Backbone interact. energy: -0.125 local terms energy: -61.866822 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -5.164 tors. eta vs tors. theta energy: -3.767 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: 94 Temperature: 0.900000 Total energy: -293.806693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.806693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.813693 (E_RNA) where: Base-Base interactions energy: -178.581 where: short stacking energy: -102.247 Base-Backbone interact. energy: -0.035 local terms energy: -115.197144 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -32.012 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -280.471158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.471158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.471158 (E_RNA) where: Base-Base interactions energy: -173.799 where: short stacking energy: -103.256 Base-Backbone interact. energy: -0.019 local terms energy: -106.653768 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -33.326 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: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -273.015956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.015956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.034157 (E_RNA) where: Base-Base interactions energy: -175.462 where: short stacking energy: -99.387 Base-Backbone interact. energy: -0.164 local terms energy: -97.408697 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: -26.485 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: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -269.474618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.474618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.523266 (E_RNA) where: Base-Base interactions energy: -165.236 where: short stacking energy: -90.425 Base-Backbone interact. energy: 0.221 local terms energy: -104.507638 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -24.422 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: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -257.274047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.274047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.331238 (E_RNA) where: Base-Base interactions energy: -160.568 where: short stacking energy: -89.202 Base-Backbone interact. energy: -0.044 local terms energy: -96.719576 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -7.829 tors. eta vs tors. theta energy: -27.232 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -179.997505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.997505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.997505 (E_RNA) where: Base-Base interactions energy: -102.997 where: short stacking energy: -58.621 Base-Backbone interact. energy: -0.143 local terms energy: -76.857000 where: bonds (distance) C4'-P energy: -13.184 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -11.275 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: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -148.910717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.910717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.910717 (E_RNA) where: Base-Base interactions energy: -76.416 where: short stacking energy: -50.468 Base-Backbone interact. energy: -0.222 local terms energy: -72.272914 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -10.734 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -5.719 tors. eta vs tors. theta energy: -9.934 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: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -150.633696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.633696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.717475 (E_RNA) where: Base-Base interactions energy: -79.316 where: short stacking energy: -54.504 Base-Backbone interact. energy: -0.244 local terms energy: -71.157451 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -14.903 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -11.116 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: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -157.904131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.904131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.904131 (E_RNA) where: Base-Base interactions energy: -94.300 where: short stacking energy: -45.342 Base-Backbone interact. energy: -0.656 local terms energy: -62.948331 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -15.797 flat angles P-C4'-P energy: -9.574 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: 94 Temperature: 1.350000 Total energy: -152.370706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.370706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.370706 (E_RNA) where: Base-Base interactions energy: -74.957 where: short stacking energy: -46.304 Base-Backbone interact. energy: -1.087 local terms energy: -76.326644 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -5.536 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: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -309.436472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.436472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.436472 (E_RNA) where: Base-Base interactions energy: -195.580 where: short stacking energy: -106.426 Base-Backbone interact. energy: -0.004 local terms energy: -113.852771 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -32.970 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: 2, replica: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -292.651125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.651125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.651125 (E_RNA) where: Base-Base interactions energy: -182.670 where: short stacking energy: -99.064 Base-Backbone interact. energy: -0.016 local terms energy: -109.965985 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -30.239 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: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -277.521912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.521912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.521912 (E_RNA) where: Base-Base interactions energy: -174.758 where: short stacking energy: -99.991 Base-Backbone interact. energy: -0.135 local terms energy: -102.629489 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -27.095 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: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -289.216078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.216078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.216078 (E_RNA) where: Base-Base interactions energy: -178.575 where: short stacking energy: -104.450 Base-Backbone interact. energy: -0.001 local terms energy: -110.639887 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -30.471 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: 5, replica: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -245.500266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.500266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.500266 (E_RNA) where: Base-Base interactions energy: -150.304 where: short stacking energy: -79.417 Base-Backbone interact. energy: -0.248 local terms energy: -94.948406 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -18.149 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: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -165.243615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.243615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.292914 (E_RNA) where: Base-Base interactions energy: -84.467 where: short stacking energy: -56.883 Base-Backbone interact. energy: -0.094 local terms energy: -80.731861 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -12.635 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: 95 Temperature: 1.200000 Total energy: -155.578660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.578660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.589068 (E_RNA) where: Base-Base interactions energy: -77.329 where: short stacking energy: -45.041 Base-Backbone interact. energy: -0.354 local terms energy: -77.905789 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -6.802 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: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -169.924448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.924448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.974228 (E_RNA) where: Base-Base interactions energy: -92.277 where: short stacking energy: -49.217 Base-Backbone interact. energy: -0.309 local terms energy: -77.387994 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -11.447 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: 95 Temperature: 1.300000 Total energy: -143.628248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.628248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.684191 (E_RNA) where: Base-Base interactions energy: -80.262 where: short stacking energy: -38.594 Base-Backbone interact. energy: -0.213 local terms energy: -63.209209 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -13.933 flat angles P-C4'-P energy: -2.564 tors. eta vs tors. theta energy: -9.027 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: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -138.349279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.349279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.636171 (E_RNA) where: Base-Base interactions energy: -72.478 where: short stacking energy: -48.472 Base-Backbone interact. energy: -0.025 local terms energy: -66.132743 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -12.075 flat angles P-C4'-P energy: -7.270 tors. eta vs tors. theta energy: -7.821 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: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -302.516180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.516180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.734446 (E_RNA) where: Base-Base interactions energy: -188.205 where: short stacking energy: -112.314 Base-Backbone interact. energy: -0.002 local terms energy: -114.526863 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -32.892 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: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -313.451915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.451915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.477608 (E_RNA) where: Base-Base interactions energy: -196.770 where: short stacking energy: -105.626 Base-Backbone interact. energy: -0.013 local terms energy: -116.694491 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -35.095 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: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -282.530251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.530251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.530251 (E_RNA) where: Base-Base interactions energy: -176.026 where: short stacking energy: -93.666 Base-Backbone interact. energy: -0.329 local terms energy: -106.176031 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -27.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -260.341100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.341100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.621439 (E_RNA) where: Base-Base interactions energy: -163.303 where: short stacking energy: -85.580 Base-Backbone interact. energy: -0.041 local terms energy: -97.276695 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -21.060 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: 5, replica: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -250.613756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.613756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.649923 (E_RNA) where: Base-Base interactions energy: -154.791 where: short stacking energy: -84.232 Base-Backbone interact. energy: -0.005 local terms energy: -95.854623 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -19.627 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: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -166.812158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.812158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.812158 (E_RNA) where: Base-Base interactions energy: -88.485 where: short stacking energy: -59.670 Base-Backbone interact. energy: -0.036 local terms energy: -78.290897 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -12.938 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -10.556 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: 96 Temperature: 1.200000 Total energy: -159.960264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.960264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.960264 (E_RNA) where: Base-Base interactions energy: -92.883 where: short stacking energy: -60.878 Base-Backbone interact. energy: 0.319 local terms energy: -67.396045 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -6.008 tors. eta vs tors. theta energy: -8.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -150.670675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.670675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.670675 (E_RNA) where: Base-Base interactions energy: -70.273 where: short stacking energy: -43.071 Base-Backbone interact. energy: -0.017 local terms energy: -80.381491 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -14.001 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: 9, replica: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -158.185570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.185570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.222841 (E_RNA) where: Base-Base interactions energy: -87.977 where: short stacking energy: -43.779 Base-Backbone interact. energy: -0.201 local terms energy: -70.044290 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -7.830 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: 96 Temperature: 1.350000 Total energy: -146.576193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.576193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.576193 (E_RNA) where: Base-Base interactions energy: -72.554 where: short stacking energy: -33.977 Base-Backbone interact. energy: -0.272 local terms energy: -73.750731 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -6.360 tors. eta vs tors. theta energy: -6.931 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: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -296.403173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.403173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.403173 (E_RNA) where: Base-Base interactions energy: -179.136 where: short stacking energy: -100.634 Base-Backbone interact. energy: -0.001 local terms energy: -117.266068 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -30.861 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: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -276.158238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.158238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.158238 (E_RNA) where: Base-Base interactions energy: -171.671 where: short stacking energy: -92.712 Base-Backbone interact. energy: -0.084 local terms energy: -104.403479 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -26.085 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: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -278.792999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.792999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.924164 (E_RNA) where: Base-Base interactions energy: -172.527 where: short stacking energy: -98.068 Base-Backbone interact. energy: -0.101 local terms energy: -106.295454 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -29.532 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: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -258.848183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.848183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.229467 (E_RNA) where: Base-Base interactions energy: -162.013 where: short stacking energy: -100.048 Base-Backbone interact. energy: -0.061 local terms energy: -97.155580 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -29.976 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: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -241.506384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.506384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.506384 (E_RNA) where: Base-Base interactions energy: -138.952 where: short stacking energy: -75.365 Base-Backbone interact. energy: -0.142 local terms energy: -102.412443 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -19.488 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -150.886735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.886735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.891454 (E_RNA) where: Base-Base interactions energy: -79.107 where: short stacking energy: -45.409 Base-Backbone interact. energy: -0.328 local terms energy: -71.456585 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -6.900 tors. eta vs tors. theta energy: -7.460 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: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -151.245554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.245554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.261526 (E_RNA) where: Base-Base interactions energy: -87.500 where: short stacking energy: -42.441 Base-Backbone interact. energy: -0.340 local terms energy: -63.422107 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -7.114 tors. eta vs tors. theta energy: 1.583 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: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -154.047987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.047987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.693946 (E_RNA) where: Base-Base interactions energy: -82.555 where: short stacking energy: -49.457 Base-Backbone interact. energy: -0.273 local terms energy: -71.866148 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -6.779 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -147.041997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.041997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.100136 (E_RNA) where: Base-Base interactions energy: -74.193 where: short stacking energy: -43.099 Base-Backbone interact. energy: 0.110 local terms energy: -73.017148 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -6.477 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: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -160.174545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.174545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.202840 (E_RNA) where: Base-Base interactions energy: -94.215 where: short stacking energy: -56.041 Base-Backbone interact. energy: -0.619 local terms energy: -65.368607 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -11.463 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -7.561 tors. eta vs tors. theta energy: -4.198 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: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -282.088414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.088414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.088414 (E_RNA) where: Base-Base interactions energy: -182.415 where: short stacking energy: -108.042 Base-Backbone interact. energy: -0.027 local terms energy: -99.646577 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -29.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -296.032757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.032757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.032757 (E_RNA) where: Base-Base interactions energy: -187.572 where: short stacking energy: -99.340 Base-Backbone interact. energy: -0.106 local terms energy: -108.354600 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -31.581 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: 3, replica: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -266.413667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.413667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.444936 (E_RNA) where: Base-Base interactions energy: -174.055 where: short stacking energy: -90.618 Base-Backbone interact. energy: -0.117 local terms energy: -92.272835 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -19.464 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -22.466 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -268.514096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.514096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.514096 (E_RNA) where: Base-Base interactions energy: -164.233 where: short stacking energy: -88.815 Base-Backbone interact. energy: -0.012 local terms energy: -104.269094 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -26.099 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: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -255.083570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.083570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.194075 (E_RNA) where: Base-Base interactions energy: -156.167 where: short stacking energy: -80.647 Base-Backbone interact. energy: -0.006 local terms energy: -99.020436 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -24.303 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: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -180.972953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.972953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.972953 (E_RNA) where: Base-Base interactions energy: -96.217 where: short stacking energy: -59.980 Base-Backbone interact. energy: -0.163 local terms energy: -84.592896 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -11.503 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: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -168.553373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.553373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.627082 (E_RNA) where: Base-Base interactions energy: -90.712 where: short stacking energy: -54.410 Base-Backbone interact. energy: -0.081 local terms energy: -77.833450 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -10.448 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: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -153.224896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.224896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.226121 (E_RNA) where: Base-Base interactions energy: -76.964 where: short stacking energy: -44.911 Base-Backbone interact. energy: -0.579 local terms energy: -75.683101 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -7.072 tors. eta vs tors. theta energy: -6.520 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -146.218125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.218125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.218125 (E_RNA) where: Base-Base interactions energy: -71.178 where: short stacking energy: -44.253 Base-Backbone interact. energy: -0.348 local terms energy: -74.692280 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -14.280 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -8.355 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: 10, replica: 7 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -135.476115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.476115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.598690 (E_RNA) where: Base-Base interactions energy: -75.032 where: short stacking energy: -41.824 Base-Backbone interact. energy: -0.095 local terms energy: -60.471101 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -7.830 tors. eta vs tors. theta energy: -3.990 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: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -282.246390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.246390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.246390 (E_RNA) where: Base-Base interactions energy: -176.572 where: short stacking energy: -102.187 Base-Backbone interact. energy: -0.007 local terms energy: -105.666880 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -29.055 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: 9 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -267.715315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.715315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.727903 (E_RNA) where: Base-Base interactions energy: -167.195 where: short stacking energy: -91.621 Base-Backbone interact. energy: -0.006 local terms energy: -100.526858 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -28.022 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: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -282.066272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.066272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.123971 (E_RNA) where: Base-Base interactions energy: -175.184 where: short stacking energy: -93.673 Base-Backbone interact. energy: -0.317 local terms energy: -106.622997 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -27.790 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: 4, replica: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -260.508828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.508828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.566017 (E_RNA) where: Base-Base interactions energy: -166.671 where: short stacking energy: -87.906 Base-Backbone interact. energy: -0.084 local terms energy: -93.811632 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -22.820 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: 99 Temperature: 1.100000 Total energy: -252.964109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.964109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.005109 (E_RNA) where: Base-Base interactions energy: -159.796 where: short stacking energy: -86.062 Base-Backbone interact. energy: 1.042 local terms energy: -94.251047 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -23.833 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: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -179.304601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.304601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.304601 (E_RNA) where: Base-Base interactions energy: -93.491 where: short stacking energy: -59.048 Base-Backbone interact. energy: -0.041 local terms energy: -85.771854 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -15.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -163.776292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.776292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.787781 (E_RNA) where: Base-Base interactions energy: -80.262 where: short stacking energy: -49.405 Base-Backbone interact. energy: -0.088 local terms energy: -83.437141 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -11.838 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: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -147.556603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.556603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.556603 (E_RNA) where: Base-Base interactions energy: -74.053 where: short stacking energy: -44.109 Base-Backbone interact. energy: 0.983 local terms energy: -74.486413 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: -10.235 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: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -138.712688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.712688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.717300 (E_RNA) where: Base-Base interactions energy: -77.242 where: short stacking energy: -41.739 Base-Backbone interact. energy: -0.057 local terms energy: -61.419051 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -11.224 flat angles P-C4'-P energy: -6.590 tors. eta vs tors. theta energy: -0.327 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: 7 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -133.800355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.800355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.816217 (E_RNA) where: Base-Base interactions energy: -73.958 where: short stacking energy: -42.481 Base-Backbone interact. energy: -0.523 local terms energy: -59.335283 where: bonds (distance) C4'-P energy: -11.718 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: 2.888 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: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -288.017590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.017590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.200374 (E_RNA) where: Base-Base interactions energy: -179.518 where: short stacking energy: -97.243 Base-Backbone interact. energy: -0.179 local terms energy: -108.503064 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -28.516 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: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -283.958863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.958863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.966820 (E_RNA) where: Base-Base interactions energy: -170.836 where: short stacking energy: -93.107 Base-Backbone interact. energy: -0.056 local terms energy: -113.074950 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -31.600 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: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -265.371473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.371473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.371473 (E_RNA) where: Base-Base interactions energy: -169.594 where: short stacking energy: -95.884 Base-Backbone interact. energy: -0.089 local terms energy: -95.688428 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -12.933 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -26.157 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: 4, replica: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -264.646033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.646033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.722910 (E_RNA) where: Base-Base interactions energy: -161.768 where: short stacking energy: -89.670 Base-Backbone interact. energy: -0.107 local terms energy: -102.847205 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -25.458 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: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -247.193472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.193472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.294950 (E_RNA) where: Base-Base interactions energy: -147.959 where: short stacking energy: -73.598 Base-Backbone interact. energy: -0.064 local terms energy: -99.271820 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -22.165 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -170.422203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.422203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.465968 (E_RNA) where: Base-Base interactions energy: -95.168 where: short stacking energy: -54.143 Base-Backbone interact. energy: 2.888 local terms energy: -78.185899 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -7.885 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: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -172.676204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.676204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.676204 (E_RNA) where: Base-Base interactions energy: -91.598 where: short stacking energy: -48.270 Base-Backbone interact. energy: -0.294 local terms energy: -80.783331 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -8.740 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: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -157.585647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.585647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.599264 (E_RNA) where: Base-Base interactions energy: -85.571 where: short stacking energy: -54.186 Base-Backbone interact. energy: -0.194 local terms energy: -71.834300 where: bonds (distance) C4'-P energy: -12.998 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -9.262 tors. eta vs tors. theta energy: -11.599 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: 7 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -136.899839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.899839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.899839 (E_RNA) where: Base-Base interactions energy: -73.374 where: short stacking energy: -33.264 Base-Backbone interact. energy: -0.480 local terms energy: -63.046263 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -9.553 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -2.126 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: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -127.662242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.662242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.436145 (E_RNA) where: Base-Base interactions energy: -68.289 where: short stacking energy: -40.865 Base-Backbone interact. energy: 1.453 local terms energy: -61.600417 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -8.367 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -4.006 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -286.055266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.055266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.121420 (E_RNA) where: Base-Base interactions energy: -179.632 where: short stacking energy: -96.074 Base-Backbone interact. energy: -0.103 local terms energy: -106.386265 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -26.314 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -281.188658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.188658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.188658 (E_RNA) where: Base-Base interactions energy: -175.560 where: short stacking energy: -93.555 Base-Backbone interact. energy: -0.120 local terms energy: -105.509621 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -27.812 Dist. restrs. and SS energy: 0.000 (S_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: 101 Temperature: 1.000000 Total energy: -262.312272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.312272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.329713 (E_RNA) where: Base-Base interactions energy: -162.265 where: short stacking energy: -84.126 Base-Backbone interact. energy: -0.116 local terms energy: -99.948988 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -21.992 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -256.456583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.456583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.456583 (E_RNA) where: Base-Base interactions energy: -157.642 where: short stacking energy: -81.967 Base-Backbone interact. energy: 1.277 local terms energy: -100.091567 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -12.884 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: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -250.417571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.417571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.616465 (E_RNA) where: Base-Base interactions energy: -164.757 where: short stacking energy: -85.760 Base-Backbone interact. energy: -0.084 local terms energy: -85.774711 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -21.318 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: 6, replica: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -179.642717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.642717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.967571 (E_RNA) where: Base-Base interactions energy: -97.090 where: short stacking energy: -59.422 Base-Backbone interact. energy: -0.137 local terms energy: -82.740489 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -12.885 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: 7, replica: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -155.854049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.854049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.903676 (E_RNA) where: Base-Base interactions energy: -89.696 where: short stacking energy: -49.940 Base-Backbone interact. energy: -0.016 local terms energy: -66.190945 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -8.553 tors. eta vs tors. theta energy: -4.800 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -158.523998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.523998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.568025 (E_RNA) where: Base-Base interactions energy: -86.535 where: short stacking energy: -46.334 Base-Backbone interact. energy: 0.764 local terms energy: -72.796579 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -13.608 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -5.495 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: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -159.029759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.029759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.029759 (E_RNA) where: Base-Base interactions energy: -82.060 where: short stacking energy: -53.299 Base-Backbone interact. energy: -0.154 local terms energy: -76.815674 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -18.858 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -9.973 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: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -132.836011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.836011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.836011 (E_RNA) where: Base-Base interactions energy: -67.530 where: short stacking energy: -31.870 Base-Backbone interact. energy: -0.139 local terms energy: -65.167086 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: 1.189 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: 1, replica: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -286.360178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.360178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.499956 (E_RNA) where: Base-Base interactions energy: -175.172 where: short stacking energy: -95.148 Base-Backbone interact. energy: -0.194 local terms energy: -111.133106 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -25.245 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: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -294.138037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.138037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.138037 (E_RNA) where: Base-Base interactions energy: -175.587 where: short stacking energy: -99.820 Base-Backbone interact. energy: -0.163 local terms energy: -118.387778 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -33.047 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: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -275.983723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.983723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.039498 (E_RNA) where: Base-Base interactions energy: -172.506 where: short stacking energy: -97.021 Base-Backbone interact. energy: -0.082 local terms energy: -103.451853 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -29.000 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: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -269.170098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.170098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.170098 (E_RNA) where: Base-Base interactions energy: -165.514 where: short stacking energy: -92.457 Base-Backbone interact. energy: -0.360 local terms energy: -103.296088 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -21.918 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: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -253.091432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.091432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.120550 (E_RNA) where: Base-Base interactions energy: -160.603 where: short stacking energy: -90.059 Base-Backbone interact. energy: -0.272 local terms energy: -92.245872 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -5.479 tors. eta vs tors. theta energy: -30.069 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: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -150.607308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.607308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.725629 (E_RNA) where: Base-Base interactions energy: -78.793 where: short stacking energy: -51.379 Base-Backbone interact. energy: -0.970 local terms energy: -70.962787 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -15.756 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -5.917 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -173.890434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.890434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.890434 (E_RNA) where: Base-Base interactions energy: -104.801 where: short stacking energy: -59.091 Base-Backbone interact. energy: 0.958 local terms energy: -70.047209 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -14.724 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -8.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -160.381109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.381109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.666782 (E_RNA) where: Base-Base interactions energy: -93.091 where: short stacking energy: -59.599 Base-Backbone interact. energy: -0.831 local terms energy: -66.745246 where: bonds (distance) C4'-P energy: -13.359 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -13.695 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -9.078 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: 9, replica: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -151.978211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.978211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.006290 (E_RNA) where: Base-Base interactions energy: -76.075 where: short stacking energy: -42.968 Base-Backbone interact. energy: -0.214 local terms energy: -75.716630 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -3.595 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: 102 Temperature: 1.350000 Total energy: -128.287684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.287684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.556380 (E_RNA) where: Base-Base interactions energy: -63.189 where: short stacking energy: -34.758 Base-Backbone interact. energy: -0.287 local terms energy: -65.081034 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -1.689 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -299.733603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.733603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.550724 (E_RNA) where: Base-Base interactions energy: -187.320 where: short stacking energy: -107.001 Base-Backbone interact. energy: -0.006 local terms energy: -113.224535 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -31.072 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -292.675488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.675488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.709322 (E_RNA) where: Base-Base interactions energy: -183.080 where: short stacking energy: -102.535 Base-Backbone interact. energy: -0.001 local terms energy: -109.628010 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -30.310 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: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -253.610992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.610992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.700930 (E_RNA) where: Base-Base interactions energy: -159.129 where: short stacking energy: -82.481 Base-Backbone interact. energy: -0.239 local terms energy: -94.332348 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -19.519 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -260.277719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.277719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.277719 (E_RNA) where: Base-Base interactions energy: -160.091 where: short stacking energy: -83.766 Base-Backbone interact. energy: -0.081 local terms energy: -100.105690 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -26.509 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: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -267.451100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.451100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.881034 (E_RNA) where: Base-Base interactions energy: -163.602 where: short stacking energy: -89.141 Base-Backbone interact. energy: -0.050 local terms energy: -104.228297 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -30.068 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -169.253147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.253147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.271836 (E_RNA) where: Base-Base interactions energy: -84.977 where: short stacking energy: -53.567 Base-Backbone interact. energy: -0.124 local terms energy: -84.170213 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -10.071 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: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -160.896905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.896905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.997440 (E_RNA) where: Base-Base interactions energy: -88.870 where: short stacking energy: -51.667 Base-Backbone interact. energy: -0.358 local terms energy: -71.769316 where: bonds (distance) C4'-P energy: -10.978 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -15.794 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -6.162 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -140.281390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.281390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.373572 (E_RNA) where: Base-Base interactions energy: -76.273 where: short stacking energy: -45.972 Base-Backbone interact. energy: -0.187 local terms energy: -63.913172 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -10.869 flat angles P-C4'-P energy: -4.969 tors. eta vs tors. theta energy: -3.700 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: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -164.664240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.664240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.682243 (E_RNA) where: Base-Base interactions energy: -91.929 where: short stacking energy: -51.633 Base-Backbone interact. energy: -0.099 local terms energy: -72.653414 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -11.238 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: 103 Temperature: 1.350000 Total energy: -134.272162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.272162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.323994 (E_RNA) where: Base-Base interactions energy: -64.431 where: short stacking energy: -33.464 Base-Backbone interact. energy: -0.217 local terms energy: -69.675670 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -14.182 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -0.518 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: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -302.698748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.698748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.698748 (E_RNA) where: Base-Base interactions energy: -183.547 where: short stacking energy: -104.723 Base-Backbone interact. energy: -0.002 local terms energy: -119.150244 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -33.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -290.477773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.477773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.535495 (E_RNA) where: Base-Base interactions energy: -185.743 where: short stacking energy: -108.593 Base-Backbone interact. energy: -0.002 local terms energy: -104.790576 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -30.642 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: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -268.983427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.983427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.983427 (E_RNA) where: Base-Base interactions energy: -166.192 where: short stacking energy: -86.967 Base-Backbone interact. energy: -0.133 local terms energy: -102.657433 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -27.982 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: 4, replica: 2 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -261.120727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.120727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.120727 (E_RNA) where: Base-Base interactions energy: -163.674 where: short stacking energy: -78.806 Base-Backbone interact. energy: -0.082 local terms energy: -97.364749 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -26.182 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: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -263.883777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.883777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.908459 (E_RNA) where: Base-Base interactions energy: -165.637 where: short stacking energy: -77.249 Base-Backbone interact. energy: 1.567 local terms energy: -99.838508 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -27.460 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: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -160.868501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.868501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.872517 (E_RNA) where: Base-Base interactions energy: -78.581 where: short stacking energy: -42.096 Base-Backbone interact. energy: -0.166 local terms energy: -82.125416 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -6.539 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: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -154.169873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.169873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.169873 (E_RNA) where: Base-Base interactions energy: -88.779 where: short stacking energy: -61.519 Base-Backbone interact. energy: -0.292 local terms energy: -65.098248 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -7.356 tors. eta vs tors. theta energy: -10.093 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: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -160.773427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.773427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.773427 (E_RNA) where: Base-Base interactions energy: -86.827 where: short stacking energy: -52.689 Base-Backbone interact. energy: -0.206 local terms energy: -73.740118 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -15.689 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -5.215 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: 9, replica: 4 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -139.947501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.947501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.947501 (E_RNA) where: Base-Base interactions energy: -63.443 where: short stacking energy: -35.140 Base-Backbone interact. energy: -0.280 local terms energy: -76.224478 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -5.057 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: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -144.058130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.058130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.058130 (E_RNA) where: Base-Base interactions energy: -75.631 where: short stacking energy: -48.284 Base-Backbone interact. energy: -0.182 local terms energy: -68.244911 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -13.411 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -6.547 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: 1, replica: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -305.959552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.959552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.972674 (E_RNA) where: Base-Base interactions energy: -192.921 where: short stacking energy: -112.515 Base-Backbone interact. energy: -0.010 local terms energy: -113.041813 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -34.013 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: 105 Temperature: 0.950000 Total energy: -284.531230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.531230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.564454 (E_RNA) where: Base-Base interactions energy: -175.473 where: short stacking energy: -99.143 Base-Backbone interact. energy: -0.049 local terms energy: -109.042678 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -29.040 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -258.477069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.477069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.568767 (E_RNA) where: Base-Base interactions energy: -156.919 where: short stacking energy: -87.464 Base-Backbone interact. energy: -0.153 local terms energy: -101.496794 where: bonds (distance) C4'-P energy: -13.525 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -27.706 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: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -259.676747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.676747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.702196 (E_RNA) where: Base-Base interactions energy: -165.089 where: short stacking energy: -84.164 Base-Backbone interact. energy: -0.833 local terms energy: -93.779579 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -23.928 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: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -251.372044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.372044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.374891 (E_RNA) where: Base-Base interactions energy: -153.176 where: short stacking energy: -82.156 Base-Backbone interact. energy: -0.068 local terms energy: -98.131326 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -27.239 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -160.073942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.073942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.087171 (E_RNA) where: Base-Base interactions energy: -82.440 where: short stacking energy: -56.640 Base-Backbone interact. energy: -0.314 local terms energy: -77.333207 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -7.839 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: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -177.252680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.252680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.254814 (E_RNA) where: Base-Base interactions energy: -106.792 where: short stacking energy: -50.117 Base-Backbone interact. energy: -0.341 local terms energy: -70.121603 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -4.497 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: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -162.740357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.740357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.740357 (E_RNA) where: Base-Base interactions energy: -90.137 where: short stacking energy: -60.250 Base-Backbone interact. energy: -0.528 local terms energy: -72.074503 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -9.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -140.114768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.114768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.127757 (E_RNA) where: Base-Base interactions energy: -77.140 where: short stacking energy: -43.752 Base-Backbone interact. energy: -0.150 local terms energy: -62.837620 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -6.129 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: 105 Temperature: 1.350000 Total energy: -118.098655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.098655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.169667 (E_RNA) where: Base-Base interactions energy: -61.428 where: short stacking energy: -33.027 Base-Backbone interact. energy: -0.244 local terms energy: -56.497867 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -15.398 flat angles C4'-P-C4' energy: -12.065 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -3.091 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: 9 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -300.315421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.315421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.354345 (E_RNA) where: Base-Base interactions energy: -187.238 where: short stacking energy: -109.409 Base-Backbone interact. energy: -0.084 local terms energy: -113.032589 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -31.087 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: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -278.613657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.613657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.737033 (E_RNA) where: Base-Base interactions energy: -177.181 where: short stacking energy: -96.024 Base-Backbone interact. energy: -0.057 local terms energy: -101.498896 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -25.202 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: 3, replica: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -261.729852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.729852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.729852 (E_RNA) where: Base-Base interactions energy: -156.823 where: short stacking energy: -83.108 Base-Backbone interact. energy: -0.107 local terms energy: -104.799767 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -25.616 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: 4, replica: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -266.345490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.345490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.345490 (E_RNA) where: Base-Base interactions energy: -169.440 where: short stacking energy: -86.595 Base-Backbone interact. energy: -0.005 local terms energy: -96.901011 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -24.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -240.204629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.204629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.305686 (E_RNA) where: Base-Base interactions energy: -149.251 where: short stacking energy: -78.454 Base-Backbone interact. energy: -0.294 local terms energy: -90.760560 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -22.071 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -159.506025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.506025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.506025 (E_RNA) where: Base-Base interactions energy: -87.736 where: short stacking energy: -43.814 Base-Backbone interact. energy: -0.570 local terms energy: -71.199893 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -4.615 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: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -174.668616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.668616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.801943 (E_RNA) where: Base-Base interactions energy: -105.345 where: short stacking energy: -53.674 Base-Backbone interact. energy: -0.098 local terms energy: -69.358246 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -4.565 tors. eta vs tors. theta energy: -12.107 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -163.331579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.331579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.403516 (E_RNA) where: Base-Base interactions energy: -91.478 where: short stacking energy: -50.534 Base-Backbone interact. energy: -1.172 local terms energy: -70.753815 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -8.938 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: 106 Temperature: 1.300000 Total energy: -138.664220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.664220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.664220 (E_RNA) where: Base-Base interactions energy: -71.237 where: short stacking energy: -43.416 Base-Backbone interact. energy: -0.415 local terms energy: -67.012172 where: bonds (distance) C4'-P energy: -12.945 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -5.432 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: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -143.984261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.984261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.047239 (E_RNA) where: Base-Base interactions energy: -75.568 where: short stacking energy: -45.679 Base-Backbone interact. energy: -0.302 local terms energy: -68.177100 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -5.248 tors. eta vs tors. theta energy: -6.582 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: 9 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -300.373001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.373001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.373001 (E_RNA) where: Base-Base interactions energy: -189.509 where: short stacking energy: -108.170 Base-Backbone interact. energy: -0.047 local terms energy: -110.816548 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -31.247 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: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -282.223574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.223574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.345263 (E_RNA) where: Base-Base interactions energy: -184.013 where: short stacking energy: -103.486 Base-Backbone interact. energy: -0.013 local terms energy: -98.319493 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -23.253 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: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -263.480686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.480686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.513063 (E_RNA) where: Base-Base interactions energy: -164.161 where: short stacking energy: -78.937 Base-Backbone interact. energy: -0.338 local terms energy: -99.014402 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -23.287 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: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -264.988634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.988634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.988634 (E_RNA) where: Base-Base interactions energy: -167.949 where: short stacking energy: -88.927 Base-Backbone interact. energy: -0.091 local terms energy: -96.947956 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -7.574 tors. eta vs tors. theta energy: -24.560 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: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -253.685660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.685660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.731038 (E_RNA) where: Base-Base interactions energy: -158.526 where: short stacking energy: -91.229 Base-Backbone interact. energy: -0.010 local terms energy: -95.195074 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -22.877 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -181.313990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.313990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.313990 (E_RNA) where: Base-Base interactions energy: -98.632 where: short stacking energy: -51.158 Base-Backbone interact. energy: -0.132 local terms energy: -82.550166 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -7.892 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: 7, replica: 1 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -159.234337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.234337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.285848 (E_RNA) where: Base-Base interactions energy: -75.582 where: short stacking energy: -37.472 Base-Backbone interact. energy: -0.074 local terms energy: -83.629489 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -15.590 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -12.664 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -141.980510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.980510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.980510 (E_RNA) where: Base-Base interactions energy: -70.041 where: short stacking energy: -40.444 Base-Backbone interact. energy: -0.503 local terms energy: -71.436477 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -7.055 tors. eta vs tors. theta energy: -4.474 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: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -149.284947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.284947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.284947 (E_RNA) where: Base-Base interactions energy: -88.467 where: short stacking energy: -49.211 Base-Backbone interact. energy: -0.426 local terms energy: -60.392222 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -5.162 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -5.674 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: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -127.223500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.223500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.247121 (E_RNA) where: Base-Base interactions energy: -66.057 where: short stacking energy: -32.572 Base-Backbone interact. energy: -0.144 local terms energy: -61.045591 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -13.058 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: 0.055 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: 9 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -301.692797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.692797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.692797 (E_RNA) where: Base-Base interactions energy: -189.981 where: short stacking energy: -116.579 Base-Backbone interact. energy: -0.006 local terms energy: -111.706176 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -30.811 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: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -279.240976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.240976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.240976 (E_RNA) where: Base-Base interactions energy: -176.450 where: short stacking energy: -96.647 Base-Backbone interact. energy: -0.001 local terms energy: -102.789542 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -28.120 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: 3, replica: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -287.258453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.258453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.380506 (E_RNA) where: Base-Base interactions energy: -176.659 where: short stacking energy: -98.132 Base-Backbone interact. energy: -0.120 local terms energy: -110.601442 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -28.026 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -265.075535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.075535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.075535 (E_RNA) where: Base-Base interactions energy: -163.661 where: short stacking energy: -93.739 Base-Backbone interact. energy: -0.039 local terms energy: -101.375412 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -9.253 tors. eta vs tors. theta energy: -25.747 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -242.045277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.045277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.054984 (E_RNA) where: Base-Base interactions energy: -146.680 where: short stacking energy: -75.634 Base-Backbone interact. energy: -0.042 local terms energy: -95.332468 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -19.671 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: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -194.347138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.347138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.347138 (E_RNA) where: Base-Base interactions energy: -122.200 where: short stacking energy: -61.192 Base-Backbone interact. energy: -0.219 local terms energy: -71.928006 where: bonds (distance) C4'-P energy: -11.565 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -8.576 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: 7, replica: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -183.192174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.192174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.595965 (E_RNA) where: Base-Base interactions energy: -107.330 where: short stacking energy: -71.063 Base-Backbone interact. energy: -0.010 local terms energy: -76.256416 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -12.551 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -17.204 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -146.369264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.369264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.370783 (E_RNA) where: Base-Base interactions energy: -74.266 where: short stacking energy: -46.594 Base-Backbone interact. energy: -0.621 local terms energy: -71.484008 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -7.867 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: 108 Temperature: 1.300000 Total energy: -148.331554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.331554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.332095 (E_RNA) where: Base-Base interactions energy: -79.424 where: short stacking energy: -43.037 Base-Backbone interact. energy: -0.477 local terms energy: -68.431078 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -7.896 tors. eta vs tors. theta energy: -7.617 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: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -126.584951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.584951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.584951 (E_RNA) where: Base-Base interactions energy: -61.809 where: short stacking energy: -33.393 Base-Backbone interact. energy: -0.051 local terms energy: -64.725231 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -14.691 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -3.056 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: 1, replica: 9 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -292.042052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.042052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.053542 (E_RNA) where: Base-Base interactions energy: -183.618 where: short stacking energy: -106.904 Base-Backbone interact. energy: -0.595 local terms energy: -107.840606 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -30.598 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -278.449169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.449169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.460575 (E_RNA) where: Base-Base interactions energy: -176.959 where: short stacking energy: -90.258 Base-Backbone interact. energy: -0.275 local terms energy: -101.226788 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -28.133 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: 109 Temperature: 1.000000 Total energy: -260.492292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.492292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.537457 (E_RNA) where: Base-Base interactions energy: -153.966 where: short stacking energy: -83.715 Base-Backbone interact. energy: -0.101 local terms energy: -106.470413 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -26.096 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: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -255.309873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.309873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.309873 (E_RNA) where: Base-Base interactions energy: -151.276 where: short stacking energy: -87.853 Base-Backbone interact. energy: -0.022 local terms energy: -104.011954 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -18.804 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: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -262.036866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.036866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.069122 (E_RNA) where: Base-Base interactions energy: -171.908 where: short stacking energy: -95.683 Base-Backbone interact. energy: -0.013 local terms energy: -90.148864 where: bonds (distance) C4'-P energy: -12.184 bonds (distance) P-C4' energy: -14.485 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -27.779 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: 109 Temperature: 1.150000 Total energy: -165.657342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.657342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.657342 (E_RNA) where: Base-Base interactions energy: -75.243 where: short stacking energy: -46.694 Base-Backbone interact. energy: -0.430 local terms energy: -89.984254 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -12.944 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: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -167.528527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.528527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.532344 (E_RNA) where: Base-Base interactions energy: -95.312 where: short stacking energy: -56.692 Base-Backbone interact. energy: -0.290 local terms energy: -71.931167 where: bonds (distance) C4'-P energy: -11.595 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -5.239 tors. eta vs tors. theta energy: -14.188 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: 109 Temperature: 1.250000 Total energy: -150.862763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.862763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.865038 (E_RNA) where: Base-Base interactions energy: -68.008 where: short stacking energy: -37.215 Base-Backbone interact. energy: 1.000 local terms energy: -83.857183 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -5.792 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: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -142.963592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.963592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.963592 (E_RNA) where: Base-Base interactions energy: -78.114 where: short stacking energy: -48.177 Base-Backbone interact. energy: -0.673 local terms energy: -64.176730 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -2.246 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: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -142.248843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.248843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.359689 (E_RNA) where: Base-Base interactions energy: -72.453 where: short stacking energy: -37.282 Base-Backbone interact. energy: -0.230 local terms energy: -69.676403 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -2.760 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: 9 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -288.116590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.116590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.131664 (E_RNA) where: Base-Base interactions energy: -177.617 where: short stacking energy: -95.982 Base-Backbone interact. energy: -0.090 local terms energy: -110.424878 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -27.071 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -278.294587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.294587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.316014 (E_RNA) where: Base-Base interactions energy: -174.989 where: short stacking energy: -97.972 Base-Backbone interact. energy: -0.015 local terms energy: -103.311939 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -28.924 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: 110 Temperature: 1.000000 Total energy: -282.658781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.658781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.658781 (E_RNA) where: Base-Base interactions energy: -173.095 where: short stacking energy: -96.674 Base-Backbone interact. energy: -0.046 local terms energy: -109.517437 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -17.337 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: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -247.571086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.571086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.615210 (E_RNA) where: Base-Base interactions energy: -156.717 where: short stacking energy: -85.403 Base-Backbone interact. energy: -0.135 local terms energy: -90.763159 where: bonds (distance) C4'-P energy: -12.983 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -23.360 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: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -263.561038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.561038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.561038 (E_RNA) where: Base-Base interactions energy: -158.076 where: short stacking energy: -89.657 Base-Backbone interact. energy: -0.581 local terms energy: -104.903761 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -7.821 tors. eta vs tors. theta energy: -30.383 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: 6, replica: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -170.776349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.776349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.776349 (E_RNA) where: Base-Base interactions energy: -77.380 where: short stacking energy: -56.551 Base-Backbone interact. energy: -0.114 local terms energy: -93.281997 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -12.594 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: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -176.149638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.149638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.152298 (E_RNA) where: Base-Base interactions energy: -95.566 where: short stacking energy: -47.387 Base-Backbone interact. energy: -1.130 local terms energy: -79.456411 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -5.834 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -173.992543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.992543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.178182 (E_RNA) where: Base-Base interactions energy: -92.233 where: short stacking energy: -59.491 Base-Backbone interact. energy: -0.174 local terms energy: -81.771149 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -12.416 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: 110 Temperature: 1.300000 Total energy: -145.142184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.142184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.208244 (E_RNA) where: Base-Base interactions energy: -64.474 where: short stacking energy: -30.397 Base-Backbone interact. energy: -0.096 local terms energy: -80.638928 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -1.093 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -141.428109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.428109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.563756 (E_RNA) where: Base-Base interactions energy: -74.720 where: short stacking energy: -33.167 Base-Backbone interact. energy: -0.548 local terms energy: -66.296123 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -14.379 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -4.992 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: 9 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -297.648810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.648810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.648810 (E_RNA) where: Base-Base interactions energy: -185.755 where: short stacking energy: -101.675 Base-Backbone interact. energy: -0.023 local terms energy: -111.870600 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -30.683 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: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -270.403016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.403016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.471256 (E_RNA) where: Base-Base interactions energy: -167.435 where: short stacking energy: -83.095 Base-Backbone interact. energy: -0.095 local terms energy: -102.940877 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -26.546 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -258.794749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.794749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.906963 (E_RNA) where: Base-Base interactions energy: -169.073 where: short stacking energy: -85.717 Base-Backbone interact. energy: -0.280 local terms energy: -89.554189 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -20.106 flat angles P-C4'-P energy: -5.115 tors. eta vs tors. theta energy: -22.532 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -278.290243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.290243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.290243 (E_RNA) where: Base-Base interactions energy: -179.035 where: short stacking energy: -99.428 Base-Backbone interact. energy: 1.347 local terms energy: -100.602198 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -27.637 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: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -238.054438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.054438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.054438 (E_RNA) where: Base-Base interactions energy: -149.094 where: short stacking energy: -84.334 Base-Backbone interact. energy: -0.664 local terms energy: -88.296377 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -7.167 tors. eta vs tors. theta energy: -21.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -200.973178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.973178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.973178 (E_RNA) where: Base-Base interactions energy: -112.058 where: short stacking energy: -55.402 Base-Backbone interact. energy: -0.721 local terms energy: -88.194451 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -17.806 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: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -151.122639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.122639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.122639 (E_RNA) where: Base-Base interactions energy: -79.253 where: short stacking energy: -54.057 Base-Backbone interact. energy: 1.452 local terms energy: -73.321385 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -2.972 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: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -160.987047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.987047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.053382 (E_RNA) where: Base-Base interactions energy: -90.831 where: short stacking energy: -51.243 Base-Backbone interact. energy: 2.237 local terms energy: -72.459489 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -6.184 tors. eta vs tors. theta energy: -6.630 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: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -148.944886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.944886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.944886 (E_RNA) where: Base-Base interactions energy: -79.120 where: short stacking energy: -42.348 Base-Backbone interact. energy: -0.039 local terms energy: -69.786477 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -7.001 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: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -139.909683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.909683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.942458 (E_RNA) where: Base-Base interactions energy: -72.854 where: short stacking energy: -43.110 Base-Backbone interact. energy: -0.898 local terms energy: -66.190121 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -13.906 flat angles C4'-P-C4' energy: -12.680 flat angles P-C4'-P energy: -8.597 tors. eta vs tors. theta energy: -12.370 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: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -277.000208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.000208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.025606 (E_RNA) where: Base-Base interactions energy: -166.619 where: short stacking energy: -89.669 Base-Backbone interact. energy: -0.013 local terms energy: -110.393243 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -28.356 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: 9 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -296.198774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.198774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.198774 (E_RNA) where: Base-Base interactions energy: -186.336 where: short stacking energy: -97.352 Base-Backbone interact. energy: -0.045 local terms energy: -109.817827 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -26.528 Dist. restrs. and SS energy: 0.000 (S_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: 112 Temperature: 1.000000 Total energy: -281.213938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.213938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.213938 (E_RNA) where: Base-Base interactions energy: -177.825 where: short stacking energy: -106.899 Base-Backbone interact. energy: -0.576 local terms energy: -102.813237 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -31.780 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: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -257.174717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.174717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.174717 (E_RNA) where: Base-Base interactions energy: -161.989 where: short stacking energy: -89.816 Base-Backbone interact. energy: -0.124 local terms energy: -95.061210 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -25.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -227.828045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.828045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.828045 (E_RNA) where: Base-Base interactions energy: -133.220 where: short stacking energy: -78.712 Base-Backbone interact. energy: -0.108 local terms energy: -94.499906 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -21.594 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: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -237.864340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.864340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.912138 (E_RNA) where: Base-Base interactions energy: -139.116 where: short stacking energy: -76.127 Base-Backbone interact. energy: 0.083 local terms energy: -98.880047 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -22.560 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: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -176.310168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.310168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.314397 (E_RNA) where: Base-Base interactions energy: -103.663 where: short stacking energy: -55.623 Base-Backbone interact. energy: -0.212 local terms energy: -72.439087 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -15.178 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -7.235 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: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -159.584558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.584558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.584558 (E_RNA) where: Base-Base interactions energy: -83.908 where: short stacking energy: -49.759 Base-Backbone interact. energy: 0.321 local terms energy: -75.996866 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -12.436 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: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -149.458265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.458265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.500269 (E_RNA) where: Base-Base interactions energy: -87.051 where: short stacking energy: -39.972 Base-Backbone interact. energy: -0.298 local terms energy: -62.150883 where: bonds (distance) C4'-P energy: -10.320 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -5.017 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: 112 Temperature: 1.350000 Total energy: -120.777072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.777072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.961540 (E_RNA) where: Base-Base interactions energy: -53.275 where: short stacking energy: -28.511 Base-Backbone interact. energy: -0.131 local terms energy: -71.555838 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -11.904 flat angles P-C4'-P energy: -6.743 tors. eta vs tors. theta energy: -6.902 Dist. restrs. and SS energy: 4.184 (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: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -293.575839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.575839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.626184 (E_RNA) where: Base-Base interactions energy: -184.369 where: short stacking energy: -103.086 Base-Backbone interact. energy: -0.010 local terms energy: -109.247025 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -29.427 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: 9 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -297.382472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.382472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.382472 (E_RNA) where: Base-Base interactions energy: -189.572 where: short stacking energy: -104.560 Base-Backbone interact. energy: -0.015 local terms energy: -107.795927 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -31.163 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: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -267.061618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.061618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.061618 (E_RNA) where: Base-Base interactions energy: -161.356 where: short stacking energy: -89.977 Base-Backbone interact. energy: -0.600 local terms energy: -105.105708 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -27.902 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: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -262.116054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.116054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.116054 (E_RNA) where: Base-Base interactions energy: -163.319 where: short stacking energy: -95.058 Base-Backbone interact. energy: -0.181 local terms energy: -98.616091 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -23.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -224.068120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.068120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.103658 (E_RNA) where: Base-Base interactions energy: -134.966 where: short stacking energy: -71.222 Base-Backbone interact. energy: -0.181 local terms energy: -88.956533 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -21.428 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: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -262.592721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.592721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.592721 (E_RNA) where: Base-Base interactions energy: -163.018 where: short stacking energy: -95.967 Base-Backbone interact. energy: -0.334 local terms energy: -99.240023 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -24.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -174.821768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.821768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.863235 (E_RNA) where: Base-Base interactions energy: -99.665 where: short stacking energy: -56.067 Base-Backbone interact. energy: -0.048 local terms energy: -75.150660 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -9.763 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: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -177.463430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.463430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.463430 (E_RNA) where: Base-Base interactions energy: -99.569 where: short stacking energy: -59.040 Base-Backbone interact. energy: 0.204 local terms energy: -78.098996 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -5.101 tors. eta vs tors. theta energy: -11.790 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: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -136.144999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.144999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.236575 (E_RNA) where: Base-Base interactions energy: -65.829 where: short stacking energy: -32.625 Base-Backbone interact. energy: -0.337 local terms energy: -70.070333 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -6.198 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: 113 Temperature: 1.350000 Total energy: -129.132591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.132591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.132591 (E_RNA) where: Base-Base interactions energy: -59.454 where: short stacking energy: -25.488 Base-Backbone interact. energy: -0.320 local terms energy: -69.358737 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: 2.082 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -300.980658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.980658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.980658 (E_RNA) where: Base-Base interactions energy: -184.337 where: short stacking energy: -107.489 Base-Backbone interact. energy: -0.004 local terms energy: -116.640219 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -33.701 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: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -303.151613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.151613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.152985 (E_RNA) where: Base-Base interactions energy: -181.555 where: short stacking energy: -101.571 Base-Backbone interact. energy: 0.022 local terms energy: -121.620792 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -32.300 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -274.089408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.089408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.110597 (E_RNA) where: Base-Base interactions energy: -175.459 where: short stacking energy: -93.192 Base-Backbone interact. energy: 0.365 local terms energy: -99.015771 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -27.196 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: 114 Temperature: 1.050000 Total energy: -266.049771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.049771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.049771 (E_RNA) where: Base-Base interactions energy: -163.324 where: short stacking energy: -85.319 Base-Backbone interact. energy: -0.035 local terms energy: -102.690811 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -14.862 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -26.791 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -239.194239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.194239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.221579 (E_RNA) where: Base-Base interactions energy: -161.657 where: short stacking energy: -88.674 Base-Backbone interact. energy: 1.256 local terms energy: -78.820212 where: bonds (distance) C4'-P energy: -10.768 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: -22.289 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: 114 Temperature: 1.150000 Total energy: -219.412689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.412689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.412689 (E_RNA) where: Base-Base interactions energy: -129.169 where: short stacking energy: -65.088 Base-Backbone interact. energy: -0.154 local terms energy: -90.089599 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -15.760 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: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -166.225844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.225844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.234776 (E_RNA) where: Base-Base interactions energy: -86.254 where: short stacking energy: -50.399 Base-Backbone interact. energy: 0.168 local terms energy: -80.148853 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -9.823 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: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -152.451569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.451569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.502033 (E_RNA) where: Base-Base interactions energy: -76.433 where: short stacking energy: -52.069 Base-Backbone interact. energy: -0.225 local terms energy: -75.843277 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -8.684 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: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -154.143303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.143303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.143303 (E_RNA) where: Base-Base interactions energy: -78.605 where: short stacking energy: -46.715 Base-Backbone interact. energy: -0.281 local terms energy: -75.257451 where: bonds (distance) C4'-P energy: -13.213 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -10.636 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: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -156.112109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.112109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.183063 (E_RNA) where: Base-Base interactions energy: -86.792 where: short stacking energy: -45.907 Base-Backbone interact. energy: 3.237 local terms energy: -72.628402 where: bonds (distance) C4'-P energy: -12.197 bonds (distance) P-C4' energy: -12.412 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -8.850 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: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -303.674674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.674674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.674674 (E_RNA) where: Base-Base interactions energy: -191.799 where: short stacking energy: -105.066 Base-Backbone interact. energy: -0.087 local terms energy: -111.788133 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -29.569 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: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -292.099723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.099723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.303781 (E_RNA) where: Base-Base interactions energy: -179.772 where: short stacking energy: -103.279 Base-Backbone interact. energy: 0.559 local terms energy: -113.091265 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -31.610 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -265.869007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.869007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.869007 (E_RNA) where: Base-Base interactions energy: -162.783 where: short stacking energy: -84.802 Base-Backbone interact. energy: -0.049 local terms energy: -103.037668 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -24.575 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: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -254.901734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.901734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.945046 (E_RNA) where: Base-Base interactions energy: -155.186 where: short stacking energy: -83.361 Base-Backbone interact. energy: -0.012 local terms energy: -99.746839 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -28.273 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: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -263.699494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.699494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.699494 (E_RNA) where: Base-Base interactions energy: -161.525 where: short stacking energy: -90.441 Base-Backbone interact. energy: -0.136 local terms energy: -102.038709 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -27.335 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: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -230.682776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.682776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.744480 (E_RNA) where: Base-Base interactions energy: -140.915 where: short stacking energy: -73.853 Base-Backbone interact. energy: -0.300 local terms energy: -89.530297 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -15.378 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: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -167.777157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.777157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.793688 (E_RNA) where: Base-Base interactions energy: -92.172 where: short stacking energy: -52.234 Base-Backbone interact. energy: 0.435 local terms energy: -76.056746 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -8.727 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: 115 Temperature: 1.250000 Total energy: -143.771810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.771810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.836464 (E_RNA) where: Base-Base interactions energy: -74.392 where: short stacking energy: -47.221 Base-Backbone interact. energy: -0.032 local terms energy: -69.412269 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -1.435 tors. eta vs tors. theta energy: -13.094 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: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -144.606795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.606795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.606795 (E_RNA) where: Base-Base interactions energy: -69.953 where: short stacking energy: -40.481 Base-Backbone interact. energy: -0.116 local terms energy: -74.538290 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -5.641 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: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -129.703225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.703225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.148750 (E_RNA) where: Base-Base interactions energy: -53.089 where: short stacking energy: -33.732 Base-Backbone interact. energy: -0.506 local terms energy: -76.553799 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -13.874 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -6.792 Dist. restrs. and SS energy: 0.446 (S_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: 116 Temperature: 0.900000 Total energy: -275.307326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.307326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.326459 (E_RNA) where: Base-Base interactions energy: -171.759 where: short stacking energy: -91.929 Base-Backbone interact. energy: -0.141 local terms energy: -103.425823 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -27.041 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: 116 Temperature: 0.950000 Total energy: -293.582026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.582026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.582026 (E_RNA) where: Base-Base interactions energy: -186.956 where: short stacking energy: -111.888 Base-Backbone interact. energy: -0.001 local terms energy: -106.625167 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -31.844 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: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -262.050216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.050216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.177223 (E_RNA) where: Base-Base interactions energy: -162.176 where: short stacking energy: -88.167 Base-Backbone interact. energy: -0.069 local terms energy: -99.932344 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -23.975 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -274.215246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.215246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.288888 (E_RNA) where: Base-Base interactions energy: -164.723 where: short stacking energy: -99.208 Base-Backbone interact. energy: -0.231 local terms energy: -109.334066 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -27.863 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: 116 Temperature: 1.100000 Total energy: -245.098422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.098422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.177721 (E_RNA) where: Base-Base interactions energy: -152.252 where: short stacking energy: -87.278 Base-Backbone interact. energy: -0.486 local terms energy: -92.439880 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -21.705 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: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -256.589000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.589000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.612112 (E_RNA) where: Base-Base interactions energy: -171.665 where: short stacking energy: -85.502 Base-Backbone interact. energy: -0.420 local terms energy: -84.526455 where: bonds (distance) C4'-P energy: -12.076 bonds (distance) P-C4' energy: -6.543 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -26.638 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: 116 Temperature: 1.200000 Total energy: -178.395002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.395002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.413090 (E_RNA) where: Base-Base interactions energy: -90.171 where: short stacking energy: -54.930 Base-Backbone interact. energy: -0.126 local terms energy: -88.116551 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -18.783 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: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -146.908726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.908726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.274037 (E_RNA) where: Base-Base interactions energy: -86.426 where: short stacking energy: -55.397 Base-Backbone interact. energy: -0.139 local terms energy: -60.708541 where: bonds (distance) C4'-P energy: -7.526 bonds (distance) P-C4' energy: -17.454 flat angles C4'-P-C4' energy: -12.146 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -12.101 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: 9, replica: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -146.301429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.301429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.442880 (E_RNA) where: Base-Base interactions energy: -70.782 where: short stacking energy: -48.367 Base-Backbone interact. energy: -0.135 local terms energy: -75.525898 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -15.092 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -7.924 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: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -137.509852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.509852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.570797 (E_RNA) where: Base-Base interactions energy: -65.154 where: short stacking energy: -35.649 Base-Backbone interact. energy: -0.547 local terms energy: -71.869926 where: bonds (distance) C4'-P energy: -12.589 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -1.541 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: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -286.145358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.145358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.301516 (E_RNA) where: Base-Base interactions energy: -182.405 where: short stacking energy: -103.481 Base-Backbone interact. energy: -0.007 local terms energy: -103.889672 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -25.162 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: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -285.567939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.567939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.591523 (E_RNA) where: Base-Base interactions energy: -180.014 where: short stacking energy: -100.130 Base-Backbone interact. energy: 0.804 local terms energy: -106.381564 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -26.701 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: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -271.006774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.006774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.006774 (E_RNA) where: Base-Base interactions energy: -171.976 where: short stacking energy: -91.426 Base-Backbone interact. energy: -0.080 local terms energy: -98.950332 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -24.686 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: 4, replica: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -269.345091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.345091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.354521 (E_RNA) where: Base-Base interactions energy: -162.713 where: short stacking energy: -91.115 Base-Backbone interact. energy: -0.004 local terms energy: -106.637291 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -27.224 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -233.413385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.413385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.420411 (E_RNA) where: Base-Base interactions energy: -145.572 where: short stacking energy: -74.941 Base-Backbone interact. energy: -0.042 local terms energy: -87.805876 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -13.851 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -17.725 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: 117 Temperature: 1.150000 Total energy: -184.111862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.111862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.112035 (E_RNA) where: Base-Base interactions energy: -96.491 where: short stacking energy: -63.717 Base-Backbone interact. energy: 1.919 local terms energy: -89.539456 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -19.583 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: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -248.515390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.515390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.542004 (E_RNA) where: Base-Base interactions energy: -151.094 where: short stacking energy: -76.516 Base-Backbone interact. energy: -0.295 local terms energy: -97.153154 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -20.249 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: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -146.678978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.678978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.678978 (E_RNA) where: Base-Base interactions energy: -78.966 where: short stacking energy: -46.200 Base-Backbone interact. energy: -0.519 local terms energy: -67.194147 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -12.653 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -2.909 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: 9, replica: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -156.437122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.437122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.486184 (E_RNA) where: Base-Base interactions energy: -85.950 where: short stacking energy: -56.334 Base-Backbone interact. energy: -0.789 local terms energy: -69.747365 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -12.050 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -11.757 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: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -128.052717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.052717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.052717 (E_RNA) where: Base-Base interactions energy: -69.022 where: short stacking energy: -28.810 Base-Backbone interact. energy: -0.312 local terms energy: -58.718486 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -12.901 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: 3.764 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -290.408708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.408708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.509053 (E_RNA) where: Base-Base interactions energy: -179.536 where: short stacking energy: -104.919 Base-Backbone interact. energy: -0.042 local terms energy: -110.930739 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -30.010 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: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -288.724468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.724468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.744445 (E_RNA) where: Base-Base interactions energy: -179.450 where: short stacking energy: -103.656 Base-Backbone interact. energy: -0.530 local terms energy: -108.764417 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -29.448 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: 118 Temperature: 1.000000 Total energy: -264.111302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.111302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.111673 (E_RNA) where: Base-Base interactions energy: -161.193 where: short stacking energy: -92.134 Base-Backbone interact. energy: 0.981 local terms energy: -103.899435 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -21.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -240.626642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.626642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.723418 (E_RNA) where: Base-Base interactions energy: -146.223 where: short stacking energy: -74.512 Base-Backbone interact. energy: -0.121 local terms energy: -94.379331 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -19.721 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: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -227.747993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.747993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.747993 (E_RNA) where: Base-Base interactions energy: -138.253 where: short stacking energy: -70.428 Base-Backbone interact. energy: 0.061 local terms energy: -89.555322 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -15.326 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: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -182.512020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.512020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.539875 (E_RNA) where: Base-Base interactions energy: -105.493 where: short stacking energy: -56.710 Base-Backbone interact. energy: -0.139 local terms energy: -76.907690 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -9.074 tors. eta vs tors. theta energy: -8.456 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: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -231.290415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.290415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.290415 (E_RNA) where: Base-Base interactions energy: -150.999 where: short stacking energy: -78.025 Base-Backbone interact. energy: -0.075 local terms energy: -80.216801 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -13.615 flat angles P-C4'-P energy: -8.275 tors. eta vs tors. theta energy: -18.360 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: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -164.700998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.700998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.817330 (E_RNA) where: Base-Base interactions energy: -97.591 where: short stacking energy: -58.834 Base-Backbone interact. energy: -0.421 local terms energy: -66.805473 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -7.705 tors. eta vs tors. theta energy: -7.618 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: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -138.767872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.767872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.060621 (E_RNA) where: Base-Base interactions energy: -71.726 where: short stacking energy: -36.448 Base-Backbone interact. energy: -0.428 local terms energy: -66.906240 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -13.865 flat angles C4'-P-C4' energy: -13.723 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -1.523 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -153.497630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.497630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.497630 (E_RNA) where: Base-Base interactions energy: -84.060 where: short stacking energy: -40.536 Base-Backbone interact. energy: -0.245 local terms energy: -69.192803 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -5.340 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: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -288.021493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.021493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.308572 (E_RNA) where: Base-Base interactions energy: -178.259 where: short stacking energy: -97.834 Base-Backbone interact. energy: -0.097 local terms energy: -109.952314 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -30.340 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: 2, replica: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -277.005610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.005610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.012608 (E_RNA) where: Base-Base interactions energy: -172.208 where: short stacking energy: -98.763 Base-Backbone interact. energy: -0.090 local terms energy: -104.715101 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -28.689 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: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -272.359031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.359031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.465274 (E_RNA) where: Base-Base interactions energy: -171.167 where: short stacking energy: -90.574 Base-Backbone interact. energy: -0.214 local terms energy: -101.084916 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -26.525 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: 4, replica: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -249.849224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.849224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.953181 (E_RNA) where: Base-Base interactions energy: -149.784 where: short stacking energy: -80.859 Base-Backbone interact. energy: -0.446 local terms energy: -99.722848 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -23.520 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: 119 Temperature: 1.100000 Total energy: -246.918632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.918632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.918632 (E_RNA) where: Base-Base interactions energy: -152.148 where: short stacking energy: -78.776 Base-Backbone interact. energy: -0.056 local terms energy: -94.714300 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -20.043 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: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -245.505158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.505158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.517098 (E_RNA) where: Base-Base interactions energy: -161.037 where: short stacking energy: -92.699 Base-Backbone interact. energy: 0.679 local terms energy: -85.158848 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -13.232 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -25.101 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -161.963955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.963955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.189908 (E_RNA) where: Base-Base interactions energy: -85.750 where: short stacking energy: -50.879 Base-Backbone interact. energy: -0.271 local terms energy: -76.168850 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -7.531 tors. eta vs tors. theta energy: -12.192 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: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -176.645324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.645324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.645324 (E_RNA) where: Base-Base interactions energy: -106.617 where: short stacking energy: -55.744 Base-Backbone interact. energy: 0.476 local terms energy: -70.503765 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -13.208 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -12.175 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: 9, replica: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -149.320057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.320057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.374812 (E_RNA) where: Base-Base interactions energy: -80.488 where: short stacking energy: -46.458 Base-Backbone interact. energy: -0.758 local terms energy: -68.128194 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -4.007 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: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -132.238774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.238774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.278423 (E_RNA) where: Base-Base interactions energy: -62.422 where: short stacking energy: -40.597 Base-Backbone interact. energy: -0.226 local terms energy: -69.630917 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -1.419 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: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -283.033641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.033641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.033641 (E_RNA) where: Base-Base interactions energy: -174.253 where: short stacking energy: -89.289 Base-Backbone interact. energy: -0.069 local terms energy: -108.712271 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -16.167 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: 2, replica: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -279.406392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.406392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.458250 (E_RNA) where: Base-Base interactions energy: -181.163 where: short stacking energy: -94.157 Base-Backbone interact. energy: -0.106 local terms energy: -98.189302 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -27.966 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: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -260.814881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.814881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.848939 (E_RNA) where: Base-Base interactions energy: -159.412 where: short stacking energy: -82.881 Base-Backbone interact. energy: -0.053 local terms energy: -101.383456 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -27.257 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: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -274.766933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.766933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.766933 (E_RNA) where: Base-Base interactions energy: -168.230 where: short stacking energy: -91.152 Base-Backbone interact. energy: -0.157 local terms energy: -106.380433 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -24.575 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: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -261.794351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.794351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.690174 (E_RNA) where: Base-Base interactions energy: -159.191 where: short stacking energy: -88.436 Base-Backbone interact. energy: 0.040 local terms energy: -103.539161 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -28.817 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -246.024667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.024667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.024667 (E_RNA) where: Base-Base interactions energy: -156.124 where: short stacking energy: -78.295 Base-Backbone interact. energy: -0.030 local terms energy: -89.870345 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -21.364 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: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -172.558386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.558386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.581295 (E_RNA) where: Base-Base interactions energy: -87.741 where: short stacking energy: -57.205 Base-Backbone interact. energy: 0.456 local terms energy: -85.296563 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -11.721 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: 120 Temperature: 1.250000 Total energy: -161.813494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.813494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.819964 (E_RNA) where: Base-Base interactions energy: -88.209 where: short stacking energy: -50.874 Base-Backbone interact. energy: -0.275 local terms energy: -73.335246 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -10.195 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: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -150.847287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.847287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.689748 (E_RNA) where: Base-Base interactions energy: -64.742 where: short stacking energy: -48.927 Base-Backbone interact. energy: -0.114 local terms energy: -86.833973 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -12.065 Dist. restrs. and SS energy: 0.842 (S_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: 120 Temperature: 1.350000 Total energy: -137.639667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.639667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.639667 (E_RNA) where: Base-Base interactions energy: -68.889 where: short stacking energy: -34.647 Base-Backbone interact. energy: -0.763 local terms energy: -67.988228 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -1.207 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: 1, replica: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -279.315896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.315896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.320278 (E_RNA) where: Base-Base interactions energy: -174.584 where: short stacking energy: -91.119 Base-Backbone interact. energy: -0.013 local terms energy: -104.722973 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -23.703 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -281.946058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.946058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.978751 (E_RNA) where: Base-Base interactions energy: -175.151 where: short stacking energy: -100.277 Base-Backbone interact. energy: -0.064 local terms energy: -106.763411 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -34.398 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: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -260.967603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.967603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.993089 (E_RNA) where: Base-Base interactions energy: -167.700 where: short stacking energy: -83.771 Base-Backbone interact. energy: -0.100 local terms energy: -93.192554 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -25.661 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: 121 Temperature: 1.050000 Total energy: -290.819322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.819322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.916161 (E_RNA) where: Base-Base interactions energy: -186.496 where: short stacking energy: -99.040 Base-Backbone interact. energy: -0.006 local terms energy: -104.414799 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -30.358 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: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -262.718349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.718349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.821467 (E_RNA) where: Base-Base interactions energy: -165.987 where: short stacking energy: -91.757 Base-Backbone interact. energy: -0.135 local terms energy: -96.699165 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -24.689 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: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -243.875386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.875386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.875386 (E_RNA) where: Base-Base interactions energy: -152.325 where: short stacking energy: -77.421 Base-Backbone interact. energy: -0.059 local terms energy: -91.491190 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -8.622 tors. eta vs tors. theta energy: -20.842 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: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -163.741875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.741875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.796372 (E_RNA) where: Base-Base interactions energy: -85.940 where: short stacking energy: -54.855 Base-Backbone interact. energy: 1.191 local terms energy: -79.047318 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -9.907 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: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -162.165621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.165621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.180522 (E_RNA) where: Base-Base interactions energy: -92.751 where: short stacking energy: -47.291 Base-Backbone interact. energy: -0.294 local terms energy: -69.135225 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -13.512 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -7.388 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: 121 Temperature: 1.300000 Total energy: -123.389009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.389009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.442306 (E_RNA) where: Base-Base interactions energy: -57.320 where: short stacking energy: -35.368 Base-Backbone interact. energy: -0.069 local terms energy: -68.053041 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -2.474 Dist. restrs. and SS energy: 2.053 (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: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -135.975139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.975139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.975139 (E_RNA) where: Base-Base interactions energy: -69.649 where: short stacking energy: -33.018 Base-Backbone interact. energy: 0.257 local terms energy: -66.583664 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -7.289 tors. eta vs tors. theta energy: -7.305 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: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -295.329079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.329079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.421339 (E_RNA) where: Base-Base interactions energy: -188.602 where: short stacking energy: -97.337 Base-Backbone interact. energy: -0.094 local terms energy: -106.725045 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -27.399 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: 2, replica: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -270.442650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.442650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.442650 (E_RNA) where: Base-Base interactions energy: -162.549 where: short stacking energy: -88.329 Base-Backbone interact. energy: -0.208 local terms energy: -107.685935 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -24.974 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: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -286.640586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.640586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.640586 (E_RNA) where: Base-Base interactions energy: -183.495 where: short stacking energy: -98.580 Base-Backbone interact. energy: -0.006 local terms energy: -103.139410 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -30.920 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: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -264.610621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.610621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.610798 (E_RNA) where: Base-Base interactions energy: -164.841 where: short stacking energy: -85.706 Base-Backbone interact. energy: -0.024 local terms energy: -99.745578 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -24.758 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: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -245.362937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.362937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.371110 (E_RNA) where: Base-Base interactions energy: -153.095 where: short stacking energy: -80.382 Base-Backbone interact. energy: -0.008 local terms energy: -92.268146 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: -22.366 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: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -199.257935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.257935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.257935 (E_RNA) where: Base-Base interactions energy: -119.640 where: short stacking energy: -53.355 Base-Backbone interact. energy: -0.120 local terms energy: -79.498003 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -11.322 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: 122 Temperature: 1.200000 Total energy: -156.823094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.823094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.823094 (E_RNA) where: Base-Base interactions energy: -75.499 where: short stacking energy: -41.981 Base-Backbone interact. energy: 1.720 local terms energy: -83.044179 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -4.547 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: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -156.547916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.547916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.559793 (E_RNA) where: Base-Base interactions energy: -83.834 where: short stacking energy: -54.151 Base-Backbone interact. energy: -0.395 local terms energy: -72.329950 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -7.682 tors. eta vs tors. theta energy: -7.395 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: 122 Temperature: 1.300000 Total energy: -162.976594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.976594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.052591 (E_RNA) where: Base-Base interactions energy: -88.295 where: short stacking energy: -49.622 Base-Backbone interact. energy: -0.300 local terms energy: -74.457541 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -7.532 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: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -105.624525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.624525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.245958 (E_RNA) where: Base-Base interactions energy: -43.959 where: short stacking energy: -26.518 Base-Backbone interact. energy: -0.596 local terms energy: -63.690473 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -10.861 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: 2.569 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -292.766087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.766087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.803545 (E_RNA) where: Base-Base interactions energy: -183.174 where: short stacking energy: -102.548 Base-Backbone interact. energy: -0.109 local terms energy: -109.519871 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -30.397 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: 123 Temperature: 0.950000 Total energy: -294.797532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.797532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.868001 (E_RNA) where: Base-Base interactions energy: -189.224 where: short stacking energy: -102.371 Base-Backbone interact. energy: -0.002 local terms energy: -105.642354 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -13.892 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -30.062 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: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -263.388990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.388990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.433186 (E_RNA) where: Base-Base interactions energy: -165.757 where: short stacking energy: -78.498 Base-Backbone interact. energy: -0.178 local terms energy: -97.498140 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -23.102 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -264.082509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.082509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.102878 (E_RNA) where: Base-Base interactions energy: -166.472 where: short stacking energy: -93.545 Base-Backbone interact. energy: -0.040 local terms energy: -97.591166 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -29.336 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: 123 Temperature: 1.100000 Total energy: -254.881411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.881411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.881411 (E_RNA) where: Base-Base interactions energy: -154.194 where: short stacking energy: -83.051 Base-Backbone interact. energy: -0.136 local terms energy: -100.550656 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -23.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -241.765170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.765170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.765773 (E_RNA) where: Base-Base interactions energy: -146.745 where: short stacking energy: -77.702 Base-Backbone interact. energy: -0.047 local terms energy: -94.973647 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -24.102 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: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -165.322720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.322720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.371145 (E_RNA) where: Base-Base interactions energy: -96.479 where: short stacking energy: -55.095 Base-Backbone interact. energy: -0.204 local terms energy: -68.688408 where: bonds (distance) C4'-P energy: -11.420 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -12.944 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: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -156.228053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.228053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.379922 (E_RNA) where: Base-Base interactions energy: -84.709 where: short stacking energy: -57.172 Base-Backbone interact. energy: -0.145 local terms energy: -71.526167 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -13.815 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -14.228 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -144.917543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.917543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.033246 (E_RNA) where: Base-Base interactions energy: -75.154 where: short stacking energy: -41.849 Base-Backbone interact. energy: -0.018 local terms energy: -69.861123 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -13.536 flat angles P-C4'-P energy: -6.187 tors. eta vs tors. theta energy: -7.052 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: 10, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -142.179522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.179522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.179522 (E_RNA) where: Base-Base interactions energy: -70.504 where: short stacking energy: -39.841 Base-Backbone interact. energy: -0.443 local terms energy: -71.233006 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -4.219 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: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -298.608035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.608035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.608035 (E_RNA) where: Base-Base interactions energy: -192.731 where: short stacking energy: -106.103 Base-Backbone interact. energy: -0.023 local terms energy: -105.854051 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -31.960 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: 2, replica: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -290.286216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.286216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.286216 (E_RNA) where: Base-Base interactions energy: -184.579 where: short stacking energy: -102.991 Base-Backbone interact. energy: -0.166 local terms energy: -105.540788 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -33.193 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: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -264.983160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.983160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.101554 (E_RNA) where: Base-Base interactions energy: -162.204 where: short stacking energy: -94.149 Base-Backbone interact. energy: 0.916 local terms energy: -103.814260 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -27.063 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: 124 Temperature: 1.050000 Total energy: -269.124630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.124630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.139927 (E_RNA) where: Base-Base interactions energy: -159.338 where: short stacking energy: -90.116 Base-Backbone interact. energy: 0.142 local terms energy: -109.944066 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -31.322 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: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -269.972811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.972811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.040413 (E_RNA) where: Base-Base interactions energy: -165.708 where: short stacking energy: -89.764 Base-Backbone interact. energy: -0.162 local terms energy: -104.170364 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -28.947 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: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -242.424779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.424779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.497077 (E_RNA) where: Base-Base interactions energy: -151.245 where: short stacking energy: -77.309 Base-Backbone interact. energy: -0.402 local terms energy: -90.850258 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -18.995 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: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -169.150761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.150761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.222735 (E_RNA) where: Base-Base interactions energy: -89.016 where: short stacking energy: -60.217 Base-Backbone interact. energy: -0.571 local terms energy: -79.635440 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -6.183 tors. eta vs tors. theta energy: -16.912 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: 124 Temperature: 1.250000 Total energy: -155.739310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.739310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.739310 (E_RNA) where: Base-Base interactions energy: -80.801 where: short stacking energy: -51.159 Base-Backbone interact. energy: -0.193 local terms energy: -74.745768 where: bonds (distance) C4'-P energy: -11.030 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -7.761 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: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -149.080074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.080074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.110810 (E_RNA) where: Base-Base interactions energy: -73.385 where: short stacking energy: -39.949 Base-Backbone interact. energy: 1.156 local terms energy: -76.882503 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -14.156 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -8.284 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: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -129.996829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.996829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.996829 (E_RNA) where: Base-Base interactions energy: -60.192 where: short stacking energy: -38.898 Base-Backbone interact. energy: -0.050 local terms energy: -69.754471 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -1.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -290.423360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.423360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.423360 (E_RNA) where: Base-Base interactions energy: -181.943 where: short stacking energy: -101.855 Base-Backbone interact. energy: -0.003 local terms energy: -108.477083 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -15.185 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: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -291.630948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.630948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.630948 (E_RNA) where: Base-Base interactions energy: -184.455 where: short stacking energy: -108.381 Base-Backbone interact. energy: -0.006 local terms energy: -107.169793 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -31.474 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: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -263.301953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.301953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.301953 (E_RNA) where: Base-Base interactions energy: -159.282 where: short stacking energy: -80.199 Base-Backbone interact. energy: -0.189 local terms energy: -103.830562 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -23.100 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: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -259.604596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.604596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.660944 (E_RNA) where: Base-Base interactions energy: -160.509 where: short stacking energy: -87.735 Base-Backbone interact. energy: -0.258 local terms energy: -98.893544 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -27.266 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: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -256.024935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.024935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.048929 (E_RNA) where: Base-Base interactions energy: -157.013 where: short stacking energy: -81.447 Base-Backbone interact. energy: 0.247 local terms energy: -99.283315 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -20.557 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -187.061874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.061874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.105404 (E_RNA) where: Base-Base interactions energy: -104.471 where: short stacking energy: -53.015 Base-Backbone interact. energy: -0.444 local terms energy: -82.189614 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -14.376 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: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -240.310944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.310944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.310944 (E_RNA) where: Base-Base interactions energy: -155.184 where: short stacking energy: -82.094 Base-Backbone interact. energy: -0.013 local terms energy: -85.114012 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -15.344 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -19.593 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: 8, replica: 1 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -149.697790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.697790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.710921 (E_RNA) where: Base-Base interactions energy: -78.799 where: short stacking energy: -46.804 Base-Backbone interact. energy: -0.534 local terms energy: -70.377934 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -5.029 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -145.076062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.076062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.076062 (E_RNA) where: Base-Base interactions energy: -70.402 where: short stacking energy: -34.024 Base-Backbone interact. energy: -0.357 local terms energy: -74.316975 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -6.436 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: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -155.712203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.712203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.712203 (E_RNA) where: Base-Base interactions energy: -74.201 where: short stacking energy: -42.014 Base-Backbone interact. energy: -0.343 local terms energy: -81.167279 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -14.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -304.934497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.934497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.971779 (E_RNA) where: Base-Base interactions energy: -198.145 where: short stacking energy: -115.162 Base-Backbone interact. energy: -0.083 local terms energy: -106.743497 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -33.725 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: 126 Temperature: 0.950000 Total energy: -281.054529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.054529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.054529 (E_RNA) where: Base-Base interactions energy: -181.524 where: short stacking energy: -96.001 Base-Backbone interact. energy: -0.099 local terms energy: -99.431092 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -27.154 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: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -274.240761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.240761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.240761 (E_RNA) where: Base-Base interactions energy: -176.995 where: short stacking energy: -93.863 Base-Backbone interact. energy: -0.147 local terms energy: -97.098380 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -26.688 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: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -263.629635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.629635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.659574 (E_RNA) where: Base-Base interactions energy: -173.044 where: short stacking energy: -96.357 Base-Backbone interact. energy: -0.189 local terms energy: -90.425993 where: bonds (distance) C4'-P energy: -11.114 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -26.883 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: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -260.915218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.915218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.915744 (E_RNA) where: Base-Base interactions energy: -164.100 where: short stacking energy: -86.629 Base-Backbone interact. energy: -0.245 local terms energy: -96.570305 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -26.125 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: 126 Temperature: 1.150000 Total energy: -201.531989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.531989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.587589 (E_RNA) where: Base-Base interactions energy: -111.687 where: short stacking energy: -72.778 Base-Backbone interact. energy: -0.038 local terms energy: -89.863157 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -19.811 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: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -237.396222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.396222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.396222 (E_RNA) where: Base-Base interactions energy: -152.551 where: short stacking energy: -76.524 Base-Backbone interact. energy: -0.096 local terms energy: -84.749142 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -18.025 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: 1 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -141.360560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.360560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.360560 (E_RNA) where: Base-Base interactions energy: -66.327 where: short stacking energy: -43.450 Base-Backbone interact. energy: -0.491 local terms energy: -74.542373 where: bonds (distance) C4'-P energy: -14.133 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -6.642 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -143.074838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.074838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.074838 (E_RNA) where: Base-Base interactions energy: -70.814 where: short stacking energy: -43.207 Base-Backbone interact. energy: -0.836 local terms energy: -71.424204 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -0.653 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: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -146.726857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.726857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.792616 (E_RNA) where: Base-Base interactions energy: -79.238 where: short stacking energy: -39.870 Base-Backbone interact. energy: -0.430 local terms energy: -67.124968 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -7.817 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -12.959 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: 127 Temperature: 0.900000 Total energy: -307.782048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.782048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.798987 (E_RNA) where: Base-Base interactions energy: -193.107 where: short stacking energy: -103.028 Base-Backbone interact. energy: -0.007 local terms energy: -114.684904 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -35.198 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: 127 Temperature: 0.950000 Total energy: -290.520300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.520300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.585277 (E_RNA) where: Base-Base interactions energy: -175.383 where: short stacking energy: -99.929 Base-Backbone interact. energy: -0.021 local terms energy: -115.181398 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -30.717 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -281.412467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.412467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.412467 (E_RNA) where: Base-Base interactions energy: -172.340 where: short stacking energy: -92.765 Base-Backbone interact. energy: -0.022 local terms energy: -109.051120 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -27.123 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: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -287.248016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.248016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.248016 (E_RNA) where: Base-Base interactions energy: -182.367 where: short stacking energy: -103.757 Base-Backbone interact. energy: -0.001 local terms energy: -104.879695 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -31.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -256.916899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.916899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.916899 (E_RNA) where: Base-Base interactions energy: -157.111 where: short stacking energy: -83.260 Base-Backbone interact. energy: -0.110 local terms energy: -99.695646 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -24.654 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: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -238.028057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.028057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.088229 (E_RNA) where: Base-Base interactions energy: -143.357 where: short stacking energy: -73.270 Base-Backbone interact. energy: -0.244 local terms energy: -94.486956 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -18.864 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: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -170.522631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.522631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.536381 (E_RNA) where: Base-Base interactions energy: -92.184 where: short stacking energy: -56.721 Base-Backbone interact. energy: -1.162 local terms energy: -77.190616 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -10.765 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: 127 Temperature: 1.250000 Total energy: -159.869230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.869230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.869230 (E_RNA) where: Base-Base interactions energy: -86.907 where: short stacking energy: -55.453 Base-Backbone interact. energy: -0.166 local terms energy: -72.795817 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -9.542 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: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -148.130038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.130038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.130038 (E_RNA) where: Base-Base interactions energy: -77.312 where: short stacking energy: -33.869 Base-Backbone interact. energy: -0.248 local terms energy: -70.569881 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -4.997 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: 10, replica: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -148.160532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.160532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.183086 (E_RNA) where: Base-Base interactions energy: -70.887 where: short stacking energy: -39.653 Base-Backbone interact. energy: -0.361 local terms energy: -76.935497 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -6.613 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: 128 Temperature: 0.900000 Total energy: -306.166954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.166954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.212889 (E_RNA) where: Base-Base interactions energy: -193.524 where: short stacking energy: -100.916 Base-Backbone interact. energy: -0.004 local terms energy: -112.685281 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -30.154 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: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -285.246144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.246144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.266017 (E_RNA) where: Base-Base interactions energy: -180.026 where: short stacking energy: -97.624 Base-Backbone interact. energy: -0.083 local terms energy: -105.156082 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -29.386 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: 128 Temperature: 1.000000 Total energy: -261.495650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.495650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.495650 (E_RNA) where: Base-Base interactions energy: -162.639 where: short stacking energy: -87.234 Base-Backbone interact. energy: -0.042 local terms energy: -98.814645 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -23.671 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: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -252.242271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.242271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.257996 (E_RNA) where: Base-Base interactions energy: -153.378 where: short stacking energy: -77.524 Base-Backbone interact. energy: -0.031 local terms energy: -98.848726 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -28.340 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -257.774594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.774594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.055613 (E_RNA) where: Base-Base interactions energy: -154.091 where: short stacking energy: -87.164 Base-Backbone interact. energy: -0.082 local terms energy: -103.882995 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -28.074 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -247.625543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.625543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.758868 (E_RNA) where: Base-Base interactions energy: -145.724 where: short stacking energy: -75.759 Base-Backbone interact. energy: -0.021 local terms energy: -102.013471 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -25.958 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: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -155.617512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.617512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.618441 (E_RNA) where: Base-Base interactions energy: -73.912 where: short stacking energy: -43.848 Base-Backbone interact. energy: -1.393 local terms energy: -80.313685 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -3.046 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -158.293114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.293114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.295604 (E_RNA) where: Base-Base interactions energy: -92.104 where: short stacking energy: -51.919 Base-Backbone interact. energy: -0.334 local terms energy: -65.857931 where: bonds (distance) C4'-P energy: -13.034 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -14.554 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -4.038 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: 128 Temperature: 1.300000 Total energy: -142.034040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.034040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.039105 (E_RNA) where: Base-Base interactions energy: -72.818 where: short stacking energy: -41.954 Base-Backbone interact. energy: -0.225 local terms energy: -68.996557 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: 0.261 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: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -138.031144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.031144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.035306 (E_RNA) where: Base-Base interactions energy: -65.257 where: short stacking energy: -42.323 Base-Backbone interact. energy: -0.240 local terms energy: -72.538307 where: bonds (distance) C4'-P energy: -10.380 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -10.503 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: 129 Temperature: 0.900000 Total energy: -302.070612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.070612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.070612 (E_RNA) where: Base-Base interactions energy: -190.670 where: short stacking energy: -105.948 Base-Backbone interact. energy: -0.023 local terms energy: -111.377356 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -33.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -284.228520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.228520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.247525 (E_RNA) where: Base-Base interactions energy: -178.808 where: short stacking energy: -96.845 Base-Backbone interact. energy: -0.049 local terms energy: -105.389838 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -27.446 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -253.804079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.804079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.804079 (E_RNA) where: Base-Base interactions energy: -158.697 where: short stacking energy: -84.512 Base-Backbone interact. energy: -0.084 local terms energy: -95.023065 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -18.561 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: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -265.794360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.794360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.899448 (E_RNA) where: Base-Base interactions energy: -165.358 where: short stacking energy: -94.097 Base-Backbone interact. energy: -0.128 local terms energy: -100.412869 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -26.914 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -250.097143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.097143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.115707 (E_RNA) where: Base-Base interactions energy: -149.907 where: short stacking energy: -76.441 Base-Backbone interact. energy: -0.158 local terms energy: -100.050922 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -19.225 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -23.967 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: 129 Temperature: 1.150000 Total energy: -251.976426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.976426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.986630 (E_RNA) where: Base-Base interactions energy: -171.987 where: short stacking energy: -88.494 Base-Backbone interact. energy: -0.073 local terms energy: -79.926280 where: bonds (distance) C4'-P energy: -10.585 bonds (distance) P-C4' energy: -12.663 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -24.266 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: 129 Temperature: 1.200000 Total energy: -168.556935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.556935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.649961 (E_RNA) where: Base-Base interactions energy: -79.876 where: short stacking energy: -51.841 Base-Backbone interact. energy: -0.912 local terms energy: -87.862295 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -6.737 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: 129 Temperature: 1.250000 Total energy: -147.946439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.946439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.057563 (E_RNA) where: Base-Base interactions energy: -79.210 where: short stacking energy: -54.869 Base-Backbone interact. energy: -0.123 local terms energy: -68.724619 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -8.703 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: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -139.794251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.794251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.797905 (E_RNA) where: Base-Base interactions energy: -63.671 where: short stacking energy: -36.761 Base-Backbone interact. energy: 0.002 local terms energy: -76.129273 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -6.456 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: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -153.350835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.350835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.350835 (E_RNA) where: Base-Base interactions energy: -76.691 where: short stacking energy: -55.940 Base-Backbone interact. energy: -0.115 local terms energy: -76.545068 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -12.395 flat angles P-C4'-P energy: -6.738 tors. eta vs tors. theta energy: -14.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -302.333577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.333577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.333577 (E_RNA) where: Base-Base interactions energy: -194.096 where: short stacking energy: -110.063 Base-Backbone interact. energy: -0.006 local terms energy: -108.232213 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -15.758 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: 2, replica: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -289.517704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.517704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.534398 (E_RNA) where: Base-Base interactions energy: -175.860 where: short stacking energy: -98.388 Base-Backbone interact. energy: -0.006 local terms energy: -113.668393 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -30.759 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -277.367526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.367526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.397111 (E_RNA) where: Base-Base interactions energy: -169.787 where: short stacking energy: -93.005 Base-Backbone interact. energy: -0.009 local terms energy: -107.601029 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -29.568 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -262.942083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.942083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.056463 (E_RNA) where: Base-Base interactions energy: -154.309 where: short stacking energy: -89.975 Base-Backbone interact. energy: -0.555 local terms energy: -108.191875 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -27.066 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: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -247.129978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.129978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.129978 (E_RNA) where: Base-Base interactions energy: -162.036 where: short stacking energy: -82.021 Base-Backbone interact. energy: -0.145 local terms energy: -84.948575 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -14.537 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -20.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -246.015461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.015461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.018479 (E_RNA) where: Base-Base interactions energy: -148.081 where: short stacking energy: -73.364 Base-Backbone interact. energy: -0.112 local terms energy: -97.826058 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -21.179 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: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -180.136779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.136779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.136779 (E_RNA) where: Base-Base interactions energy: -95.250 where: short stacking energy: -54.576 Base-Backbone interact. energy: -0.843 local terms energy: -84.044219 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -11.767 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: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -155.398936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.398936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.398936 (E_RNA) where: Base-Base interactions energy: -79.266 where: short stacking energy: -41.449 Base-Backbone interact. energy: -1.307 local terms energy: -74.826084 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -3.654 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: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -135.921060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.921060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.026641 (E_RNA) where: Base-Base interactions energy: -68.393 where: short stacking energy: -38.993 Base-Backbone interact. energy: -0.360 local terms energy: -67.273661 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -1.020 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: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -142.620203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.620203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.962419 (E_RNA) where: Base-Base interactions energy: -64.919 where: short stacking energy: -42.668 Base-Backbone interact. energy: -0.060 local terms energy: -77.983483 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -7.115 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: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -300.362126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.362126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.376546 (E_RNA) where: Base-Base interactions energy: -193.340 where: short stacking energy: -110.141 Base-Backbone interact. energy: -0.107 local terms energy: -106.929290 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -33.209 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: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -284.109614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.109614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.109614 (E_RNA) where: Base-Base interactions energy: -173.492 where: short stacking energy: -92.297 Base-Backbone interact. energy: -0.155 local terms energy: -110.462489 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -30.036 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: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -267.181773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.181773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.289142 (E_RNA) where: Base-Base interactions energy: -168.352 where: short stacking energy: -98.907 Base-Backbone interact. energy: -0.211 local terms energy: -98.725806 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -27.095 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: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -269.198872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.198872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.256015 (E_RNA) where: Base-Base interactions energy: -164.175 where: short stacking energy: -92.899 Base-Backbone interact. energy: -0.041 local terms energy: -105.040558 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -30.971 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: 131 Temperature: 1.100000 Total energy: -257.921742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.921742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.004885 (E_RNA) where: Base-Base interactions energy: -159.638 where: short stacking energy: -83.360 Base-Backbone interact. energy: -0.122 local terms energy: -98.245210 where: bonds (distance) C4'-P energy: -13.983 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -29.439 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -243.433875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.433875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.508798 (E_RNA) where: Base-Base interactions energy: -145.933 where: short stacking energy: -79.142 Base-Backbone interact. energy: -0.121 local terms energy: -97.455298 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -21.878 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -160.381053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.381053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.664718 (E_RNA) where: Base-Base interactions energy: -81.830 where: short stacking energy: -50.533 Base-Backbone interact. energy: -0.130 local terms energy: -78.703940 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -13.045 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: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -155.148435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.148435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.154008 (E_RNA) where: Base-Base interactions energy: -85.051 where: short stacking energy: -55.065 Base-Backbone interact. energy: -1.040 local terms energy: -69.062932 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -6.513 tors. eta vs tors. theta energy: -9.572 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -132.127736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.127736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.175631 (E_RNA) where: Base-Base interactions energy: -69.847 where: short stacking energy: -39.591 Base-Backbone interact. energy: 3.142 local terms energy: -65.470454 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -3.555 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -128.692940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.692940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.692940 (E_RNA) where: Base-Base interactions energy: -69.182 where: short stacking energy: -41.376 Base-Backbone interact. energy: 0.761 local terms energy: -60.272434 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -4.639 tors. eta vs tors. theta energy: -2.948 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: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -291.640484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.640484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.640484 (E_RNA) where: Base-Base interactions energy: -183.722 where: short stacking energy: -108.327 Base-Backbone interact. energy: -0.054 local terms energy: -107.864188 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -31.499 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: 2, replica: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -273.231277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.231277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.231277 (E_RNA) where: Base-Base interactions energy: -168.444 where: short stacking energy: -93.188 Base-Backbone interact. energy: -0.008 local terms energy: -104.779841 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -16.645 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -29.671 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: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -279.417567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.417567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.417567 (E_RNA) where: Base-Base interactions energy: -169.165 where: short stacking energy: -91.744 Base-Backbone interact. energy: -0.108 local terms energy: -110.144504 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -23.301 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: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -269.920937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.920937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.012086 (E_RNA) where: Base-Base interactions energy: -160.614 where: short stacking energy: -94.715 Base-Backbone interact. energy: 0.365 local terms energy: -109.763671 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -29.806 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: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -259.727457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.727457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.727457 (E_RNA) where: Base-Base interactions energy: -163.428 where: short stacking energy: -86.846 Base-Backbone interact. energy: -0.096 local terms energy: -96.203147 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -21.836 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: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -250.210242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.210242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.331605 (E_RNA) where: Base-Base interactions energy: -152.043 where: short stacking energy: -79.563 Base-Backbone interact. energy: -0.075 local terms energy: -98.213556 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -19.206 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -166.035809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.035809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.053171 (E_RNA) where: Base-Base interactions energy: -87.447 where: short stacking energy: -55.807 Base-Backbone interact. energy: -0.132 local terms energy: -78.474494 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -8.980 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: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -155.400339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.400339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.400339 (E_RNA) where: Base-Base interactions energy: -88.622 where: short stacking energy: -57.489 Base-Backbone interact. energy: -0.116 local terms energy: -66.662696 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -13.935 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -13.026 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: 9, replica: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -141.909161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.909161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.971629 (E_RNA) where: Base-Base interactions energy: -69.406 where: short stacking energy: -35.256 Base-Backbone interact. energy: 0.269 local terms energy: -72.834884 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -6.639 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: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -146.628205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.628205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.628205 (E_RNA) where: Base-Base interactions energy: -77.692 where: short stacking energy: -45.902 Base-Backbone interact. energy: -0.121 local terms energy: -68.815387 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -13.892 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: -10.370 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: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -298.477581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.477581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.502656 (E_RNA) where: Base-Base interactions energy: -179.009 where: short stacking energy: -103.957 Base-Backbone interact. energy: -0.091 local terms energy: -119.402494 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -33.377 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -271.829257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.829257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.829257 (E_RNA) where: Base-Base interactions energy: -170.501 where: short stacking energy: -100.681 Base-Backbone interact. energy: 0.247 local terms energy: -101.574827 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -12.137 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: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -262.386250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.386250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.394207 (E_RNA) where: Base-Base interactions energy: -171.565 where: short stacking energy: -91.119 Base-Backbone interact. energy: 0.199 local terms energy: -91.028130 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -23.774 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: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -271.819965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.819965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.862907 (E_RNA) where: Base-Base interactions energy: -162.857 where: short stacking energy: -91.562 Base-Backbone interact. energy: -0.047 local terms energy: -108.959038 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -29.366 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: 133 Temperature: 1.100000 Total energy: -253.718716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.718716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.758846 (E_RNA) where: Base-Base interactions energy: -163.980 where: short stacking energy: -89.402 Base-Backbone interact. energy: -0.077 local terms energy: -89.701466 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -16.870 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -19.808 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: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -156.159898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.159898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.171194 (E_RNA) where: Base-Base interactions energy: -76.711 where: short stacking energy: -45.429 Base-Backbone interact. energy: 0.237 local terms energy: -79.697471 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -19.464 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -7.645 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: 133 Temperature: 1.200000 Total energy: -220.197784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.197784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.794141 (E_RNA) where: Base-Base interactions energy: -132.099 where: short stacking energy: -67.435 Base-Backbone interact. energy: -0.079 local terms energy: -88.616165 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -18.518 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -148.164390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.164390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.245342 (E_RNA) where: Base-Base interactions energy: -78.761 where: short stacking energy: -37.238 Base-Backbone interact. energy: -0.593 local terms energy: -68.891538 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -12.777 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -8.033 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: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -139.938874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.938874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.991710 (E_RNA) where: Base-Base interactions energy: -68.092 where: short stacking energy: -41.194 Base-Backbone interact. energy: -0.922 local terms energy: -70.977018 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -5.911 tors. eta vs tors. theta energy: -4.075 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -135.566781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.566781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.579680 (E_RNA) where: Base-Base interactions energy: -77.377 where: short stacking energy: -44.218 Base-Backbone interact. energy: -0.615 local terms energy: -57.587938 where: bonds (distance) C4'-P energy: -12.173 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -11.319 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -5.731 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: 134 Temperature: 0.900000 Total energy: -306.626857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.626857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.901690 (E_RNA) where: Base-Base interactions energy: -194.827 where: short stacking energy: -113.642 Base-Backbone interact. energy: 0.644 local terms energy: -112.718156 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -30.084 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: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -276.701161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.701161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.701161 (E_RNA) where: Base-Base interactions energy: -177.757 where: short stacking energy: -93.239 Base-Backbone interact. energy: -0.105 local terms energy: -98.839727 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -23.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -267.449573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.449573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.478000 (E_RNA) where: Base-Base interactions energy: -170.804 where: short stacking energy: -95.395 Base-Backbone interact. energy: -0.001 local terms energy: -96.673650 where: bonds (distance) C4'-P energy: -12.377 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -27.775 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: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -260.256445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.256445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.256445 (E_RNA) where: Base-Base interactions energy: -153.678 where: short stacking energy: -79.537 Base-Backbone interact. energy: -0.318 local terms energy: -106.259965 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -23.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -250.553992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.553992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.553992 (E_RNA) where: Base-Base interactions energy: -162.177 where: short stacking energy: -86.002 Base-Backbone interact. energy: -0.289 local terms energy: -88.087868 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -22.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -202.751948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.751948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.766869 (E_RNA) where: Base-Base interactions energy: -117.814 where: short stacking energy: -75.731 Base-Backbone interact. energy: -0.057 local terms energy: -84.895523 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -13.846 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -18.503 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: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -236.294566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.294566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.331924 (E_RNA) where: Base-Base interactions energy: -144.683 where: short stacking energy: -74.301 Base-Backbone interact. energy: 2.317 local terms energy: -93.966244 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -19.187 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: 134 Temperature: 1.250000 Total energy: -137.820684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.820684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.855672 (E_RNA) where: Base-Base interactions energy: -79.869 where: short stacking energy: -46.345 Base-Backbone interact. energy: -0.144 local terms energy: -57.843028 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -14.471 flat angles C4'-P-C4' energy: -13.973 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -0.487 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: 134 Temperature: 1.300000 Total energy: -143.734657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.734657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.736807 (E_RNA) where: Base-Base interactions energy: -77.154 where: short stacking energy: -49.981 Base-Backbone interact. energy: 0.024 local terms energy: -66.606776 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -12.439 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -11.176 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: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -127.295111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.295111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.295111 (E_RNA) where: Base-Base interactions energy: -61.376 where: short stacking energy: -32.098 Base-Backbone interact. energy: -0.190 local terms energy: -65.729196 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -12.699 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -0.942 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: 1, replica: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -301.188397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.188397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.334905 (E_RNA) where: Base-Base interactions energy: -181.192 where: short stacking energy: -100.332 Base-Backbone interact. energy: -0.029 local terms energy: -120.113158 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -30.560 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: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -290.958288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.958288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.068922 (E_RNA) where: Base-Base interactions energy: -180.763 where: short stacking energy: -95.107 Base-Backbone interact. energy: -0.004 local terms energy: -110.302598 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -29.945 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: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -272.194769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.194769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.194769 (E_RNA) where: Base-Base interactions energy: -174.870 where: short stacking energy: -97.185 Base-Backbone interact. energy: -0.178 local terms energy: -97.147682 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -11.904 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: 4, replica: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -264.810945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.810945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.810945 (E_RNA) where: Base-Base interactions energy: -167.537 where: short stacking energy: -91.816 Base-Backbone interact. energy: -0.114 local terms energy: -97.159408 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -23.952 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: 5, replica: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -253.393605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.393605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.978840 (E_RNA) where: Base-Base interactions energy: -161.242 where: short stacking energy: -78.998 Base-Backbone interact. energy: -0.052 local terms energy: -92.684891 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -22.519 Dist. restrs. and SS energy: 0.585 (S_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: 135 Temperature: 1.150000 Total energy: -255.516176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.516176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.591992 (E_RNA) where: Base-Base interactions energy: -158.924 where: short stacking energy: -81.092 Base-Backbone interact. energy: -0.063 local terms energy: -96.604933 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -25.754 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: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -184.556834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.556834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.598529 (E_RNA) where: Base-Base interactions energy: -98.540 where: short stacking energy: -64.377 Base-Backbone interact. energy: -0.110 local terms energy: -85.948317 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -15.155 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -15.581 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: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -149.669880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.669880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.669880 (E_RNA) where: Base-Base interactions energy: -84.291 where: short stacking energy: -47.442 Base-Backbone interact. energy: -0.765 local terms energy: -64.613655 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -13.985 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -4.993 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: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -158.820108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.820108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.075893 (E_RNA) where: Base-Base interactions energy: -85.111 where: short stacking energy: -52.331 Base-Backbone interact. energy: -0.358 local terms energy: -73.606647 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -7.797 tors. eta vs tors. theta energy: -6.730 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: 10, replica: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -137.960053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.960053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.060131 (E_RNA) where: Base-Base interactions energy: -71.599 where: short stacking energy: -39.684 Base-Backbone interact. energy: -0.256 local terms energy: -66.205063 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -13.731 flat angles P-C4'-P energy: -6.686 tors. eta vs tors. theta energy: -7.270 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: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -300.913267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.913267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.964006 (E_RNA) where: Base-Base interactions energy: -192.124 where: short stacking energy: -102.734 Base-Backbone interact. energy: -0.021 local terms energy: -108.818813 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -29.595 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: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -297.056953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.056953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.106544 (E_RNA) where: Base-Base interactions energy: -188.995 where: short stacking energy: -111.938 Base-Backbone interact. energy: 0.357 local terms energy: -108.468513 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -32.228 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: 136 Temperature: 1.000000 Total energy: -276.355946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.355946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.355946 (E_RNA) where: Base-Base interactions energy: -174.997 where: short stacking energy: -94.041 Base-Backbone interact. energy: 0.248 local terms energy: -101.606383 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -27.487 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: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -264.796646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.796646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.797820 (E_RNA) where: Base-Base interactions energy: -165.244 where: short stacking energy: -86.834 Base-Backbone interact. energy: 2.411 local terms energy: -101.964975 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -24.572 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: 136 Temperature: 1.100000 Total energy: -252.401766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.401766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.408278 (E_RNA) where: Base-Base interactions energy: -159.394 where: short stacking energy: -87.035 Base-Backbone interact. energy: -0.102 local terms energy: -92.911801 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -22.951 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -252.733932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.733932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.733932 (E_RNA) where: Base-Base interactions energy: -153.222 where: short stacking energy: -85.552 Base-Backbone interact. energy: -0.022 local terms energy: -99.490073 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -28.409 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: 136 Temperature: 1.200000 Total energy: -164.476779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.476779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.486224 (E_RNA) where: Base-Base interactions energy: -94.287 where: short stacking energy: -62.893 Base-Backbone interact. energy: 0.932 local terms energy: -71.132213 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -14.695 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -15.692 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: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -161.070527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.070527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.200707 (E_RNA) where: Base-Base interactions energy: -92.596 where: short stacking energy: -57.206 Base-Backbone interact. energy: 0.602 local terms energy: -69.206436 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -4.962 tors. eta vs tors. theta energy: -7.364 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -153.710171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.710171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.718571 (E_RNA) where: Base-Base interactions energy: -79.786 where: short stacking energy: -44.079 Base-Backbone interact. energy: -0.194 local terms energy: -73.738709 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -5.533 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: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -139.425226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.425226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.456968 (E_RNA) where: Base-Base interactions energy: -72.629 where: short stacking energy: -44.396 Base-Backbone interact. energy: -0.148 local terms energy: -66.680104 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -12.914 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -2.926 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: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -289.297315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.297315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.358217 (E_RNA) where: Base-Base interactions energy: -186.632 where: short stacking energy: -103.848 Base-Backbone interact. energy: -0.034 local terms energy: -102.692397 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -28.335 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: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -285.161876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.161876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.395286 (E_RNA) where: Base-Base interactions energy: -173.022 where: short stacking energy: -101.109 Base-Backbone interact. energy: -0.001 local terms energy: -112.372350 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -30.549 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -285.411694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.411694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.411694 (E_RNA) where: Base-Base interactions energy: -178.908 where: short stacking energy: -101.906 Base-Backbone interact. energy: -0.064 local terms energy: -106.439024 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -30.121 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: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -260.634189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.634189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.751757 (E_RNA) where: Base-Base interactions energy: -156.393 where: short stacking energy: -83.462 Base-Backbone interact. energy: -0.137 local terms energy: -104.222019 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -26.759 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -257.209854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.209854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.209854 (E_RNA) where: Base-Base interactions energy: -147.513 where: short stacking energy: -83.399 Base-Backbone interact. energy: -0.078 local terms energy: -109.619120 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -27.405 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: 6, replica: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -253.616692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.616692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.616692 (E_RNA) where: Base-Base interactions energy: -168.059 where: short stacking energy: -91.856 Base-Backbone interact. energy: -0.210 local terms energy: -85.347668 where: bonds (distance) C4'-P energy: -13.690 bonds (distance) P-C4' energy: -13.132 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -26.575 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: 7, replica: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -165.118244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.118244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.440617 (E_RNA) where: Base-Base interactions energy: -88.996 where: short stacking energy: -45.729 Base-Backbone interact. energy: 0.279 local terms energy: -76.723456 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -7.648 tors. eta vs tors. theta energy: -17.499 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -142.079842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.079842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.079842 (E_RNA) where: Base-Base interactions energy: -78.636 where: short stacking energy: -46.156 Base-Backbone interact. energy: -0.224 local terms energy: -63.219187 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -4.302 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: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -152.713543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.713543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.713543 (E_RNA) where: Base-Base interactions energy: -85.794 where: short stacking energy: -44.276 Base-Backbone interact. energy: -0.472 local terms energy: -66.447711 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -5.976 tors. eta vs tors. theta energy: -9.391 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -130.525559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.525559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.525559 (E_RNA) where: Base-Base interactions energy: -69.848 where: short stacking energy: -37.675 Base-Backbone interact. energy: -0.188 local terms energy: -60.489638 where: bonds (distance) C4'-P energy: -9.989 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -15.763 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -2.991 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -292.866424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.866424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.866424 (E_RNA) where: Base-Base interactions energy: -187.057 where: short stacking energy: -104.388 Base-Backbone interact. energy: -0.504 local terms energy: -105.305168 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -26.843 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: 2, replica: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -274.247485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.247485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.249027 (E_RNA) where: Base-Base interactions energy: -175.288 where: short stacking energy: -100.869 Base-Backbone interact. energy: -0.010 local terms energy: -98.951318 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -27.834 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: 138 Temperature: 1.000000 Total energy: -272.608010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.608010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.629233 (E_RNA) where: Base-Base interactions energy: -164.396 where: short stacking energy: -89.628 Base-Backbone interact. energy: -0.127 local terms energy: -108.106183 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -28.123 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: 138 Temperature: 1.050000 Total energy: -252.382180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.382180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.437565 (E_RNA) where: Base-Base interactions energy: -161.697 where: short stacking energy: -82.446 Base-Backbone interact. energy: -0.013 local terms energy: -90.727018 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -23.074 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -245.603256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.603256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.659611 (E_RNA) where: Base-Base interactions energy: -153.964 where: short stacking energy: -81.516 Base-Backbone interact. energy: -0.716 local terms energy: -90.979758 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -20.634 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -250.367596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.367596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.489504 (E_RNA) where: Base-Base interactions energy: -159.318 where: short stacking energy: -83.232 Base-Backbone interact. energy: 1.383 local terms energy: -92.553763 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -21.364 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: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -187.855956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.855956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.952970 (E_RNA) where: Base-Base interactions energy: -117.308 where: short stacking energy: -55.835 Base-Backbone interact. energy: -0.151 local terms energy: -70.493164 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -6.636 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -147.040159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.040159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.110068 (E_RNA) where: Base-Base interactions energy: -72.826 where: short stacking energy: -47.834 Base-Backbone interact. energy: -0.083 local terms energy: -74.201338 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -8.376 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: 9, replica: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -152.798107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.798107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.935917 (E_RNA) where: Base-Base interactions energy: -85.033 where: short stacking energy: -50.370 Base-Backbone interact. energy: 2.578 local terms energy: -70.480287 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -8.466 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -125.622621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.622621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.854099 (E_RNA) where: Base-Base interactions energy: -55.209 where: short stacking energy: -30.298 Base-Backbone interact. energy: -0.334 local terms energy: -70.311190 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -15.311 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -1.579 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: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -285.035314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.035314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.048113 (E_RNA) where: Base-Base interactions energy: -169.525 where: short stacking energy: -97.388 Base-Backbone interact. energy: -0.186 local terms energy: -115.337567 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -28.028 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: 139 Temperature: 0.950000 Total energy: -272.938342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.938342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.954569 (E_RNA) where: Base-Base interactions energy: -165.998 where: short stacking energy: -91.228 Base-Backbone interact. energy: -0.051 local terms energy: -106.906113 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -18.236 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: 139 Temperature: 1.000000 Total energy: -274.344785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.344785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.365753 (E_RNA) where: Base-Base interactions energy: -177.420 where: short stacking energy: -101.473 Base-Backbone interact. energy: 1.141 local terms energy: -98.087020 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -28.635 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: 139 Temperature: 1.050000 Total energy: -253.761048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.761048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.761048 (E_RNA) where: Base-Base interactions energy: -156.947 where: short stacking energy: -76.422 Base-Backbone interact. energy: -0.035 local terms energy: -96.778740 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -22.854 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -259.135256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.135256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.148779 (E_RNA) where: Base-Base interactions energy: -159.224 where: short stacking energy: -87.698 Base-Backbone interact. energy: -0.007 local terms energy: -99.916947 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -26.798 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: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -248.662908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.662908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.673370 (E_RNA) where: Base-Base interactions energy: -151.417 where: short stacking energy: -76.726 Base-Backbone interact. energy: -0.192 local terms energy: -97.064233 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -26.020 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: 139 Temperature: 1.200000 Total energy: -173.289705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.289705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.289705 (E_RNA) where: Base-Base interactions energy: -103.345 where: short stacking energy: -47.693 Base-Backbone interact. energy: -0.126 local terms energy: -69.818949 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -13.251 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -8.036 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: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -167.983236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.983236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.062428 (E_RNA) where: Base-Base interactions energy: -94.361 where: short stacking energy: -51.749 Base-Backbone interact. energy: -0.481 local terms energy: -73.220519 where: bonds (distance) C4'-P energy: -12.576 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -9.412 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: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -148.942180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.942180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.942180 (E_RNA) where: Base-Base interactions energy: -71.721 where: short stacking energy: -46.652 Base-Backbone interact. energy: -0.385 local terms energy: -76.836762 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -7.854 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -125.198353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.198353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.205611 (E_RNA) where: Base-Base interactions energy: -61.722 where: short stacking energy: -36.506 Base-Backbone interact. energy: -0.636 local terms energy: -62.847812 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -0.130 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: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -290.633071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.633071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.635556 (E_RNA) where: Base-Base interactions energy: -184.148 where: short stacking energy: -97.710 Base-Backbone interact. energy: -0.127 local terms energy: -106.360464 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -29.942 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -268.600001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.600001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.603535 (E_RNA) where: Base-Base interactions energy: -171.696 where: short stacking energy: -94.174 Base-Backbone interact. energy: -0.187 local terms energy: -96.720681 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -23.444 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: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -270.690376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.690376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.690376 (E_RNA) where: Base-Base interactions energy: -174.651 where: short stacking energy: -90.419 Base-Backbone interact. energy: -0.004 local terms energy: -96.034698 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -24.721 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -264.509486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.509486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.509486 (E_RNA) where: Base-Base interactions energy: -165.288 where: short stacking energy: -89.049 Base-Backbone interact. energy: -0.146 local terms energy: -99.075679 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -23.057 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: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -266.577377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.577377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.689476 (E_RNA) where: Base-Base interactions energy: -171.213 where: short stacking energy: -91.532 Base-Backbone interact. energy: -0.002 local terms energy: -95.474284 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -25.526 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: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -245.921870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.921870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.966954 (E_RNA) where: Base-Base interactions energy: -150.088 where: short stacking energy: -84.887 Base-Backbone interact. energy: -0.046 local terms energy: -95.832841 where: bonds (distance) C4'-P energy: -10.560 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -27.937 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: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -159.009261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.009261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.041123 (E_RNA) where: Base-Base interactions energy: -70.837 where: short stacking energy: -42.934 Base-Backbone interact. energy: -0.115 local terms energy: -88.089615 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -13.716 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -168.427547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.427547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.436420 (E_RNA) where: Base-Base interactions energy: -93.938 where: short stacking energy: -48.748 Base-Backbone interact. energy: -0.116 local terms energy: -74.382102 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -3.554 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: 140 Temperature: 1.300000 Total energy: -165.326328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.326328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.394085 (E_RNA) where: Base-Base interactions energy: -90.375 where: short stacking energy: -45.992 Base-Backbone interact. energy: -1.353 local terms energy: -73.666200 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -5.597 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -132.933865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.933865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.052291 (E_RNA) where: Base-Base interactions energy: -56.157 where: short stacking energy: -27.581 Base-Backbone interact. energy: -0.921 local terms energy: -75.974270 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: 1.173 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -286.280336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.280336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.320608 (E_RNA) where: Base-Base interactions energy: -177.947 where: short stacking energy: -99.861 Base-Backbone interact. energy: -0.037 local terms energy: -108.336873 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -31.525 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: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -283.351570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.351570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.425942 (E_RNA) where: Base-Base interactions energy: -181.048 where: short stacking energy: -96.317 Base-Backbone interact. energy: -0.021 local terms energy: -102.356924 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -27.191 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: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -274.018872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.018872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.066908 (E_RNA) where: Base-Base interactions energy: -164.298 where: short stacking energy: -93.569 Base-Backbone interact. energy: -0.036 local terms energy: -109.732719 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -30.626 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: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -268.358745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.358745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.359941 (E_RNA) where: Base-Base interactions energy: -167.567 where: short stacking energy: -93.053 Base-Backbone interact. energy: -0.607 local terms energy: -100.186555 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -29.010 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -240.731556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.731556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.791845 (E_RNA) where: Base-Base interactions energy: -149.992 where: short stacking energy: -79.741 Base-Backbone interact. energy: -0.115 local terms energy: -90.685248 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -18.199 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: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -254.260416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.260416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.285509 (E_RNA) where: Base-Base interactions energy: -154.577 where: short stacking energy: -82.799 Base-Backbone interact. energy: -0.075 local terms energy: -99.632993 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -29.038 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: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -161.986882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.986882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.057846 (E_RNA) where: Base-Base interactions energy: -88.485 where: short stacking energy: -58.652 Base-Backbone interact. energy: -0.208 local terms energy: -73.364263 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -14.250 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: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -148.231227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.231227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.231227 (E_RNA) where: Base-Base interactions energy: -74.176 where: short stacking energy: -40.845 Base-Backbone interact. energy: -0.826 local terms energy: -73.229678 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -16.530 flat angles P-C4'-P energy: -6.345 tors. eta vs tors. theta energy: -7.270 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: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -133.371656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.371656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.371765 (E_RNA) where: Base-Base interactions energy: -75.758 where: short stacking energy: -41.817 Base-Backbone interact. energy: -0.224 local terms energy: -57.390420 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -12.954 flat angles P-C4'-P energy: -4.167 tors. eta vs tors. theta energy: 1.507 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: 10, replica: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -144.101508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.101508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.120539 (E_RNA) where: Base-Base interactions energy: -82.171 where: short stacking energy: -40.570 Base-Backbone interact. energy: -0.112 local terms energy: -61.837739 where: bonds (distance) C4'-P energy: -12.298 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -12.058 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -5.424 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: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -281.174758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.174758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.174758 (E_RNA) where: Base-Base interactions energy: -180.706 where: short stacking energy: -111.378 Base-Backbone interact. energy: -0.012 local terms energy: -100.457163 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -27.368 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: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -301.977474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.977474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.983124 (E_RNA) where: Base-Base interactions energy: -185.323 where: short stacking energy: -109.299 Base-Backbone interact. energy: -0.072 local terms energy: -116.587908 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -33.728 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: 3, replica: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -261.072120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.072120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.072120 (E_RNA) where: Base-Base interactions energy: -168.316 where: short stacking energy: -91.877 Base-Backbone interact. energy: -0.102 local terms energy: -92.654092 where: bonds (distance) C4'-P energy: -13.037 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -26.457 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. 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: -256.017934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.017934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.428040 (E_RNA) where: Base-Base interactions energy: -155.636 where: short stacking energy: -84.323 Base-Backbone interact. energy: -0.111 local terms energy: -100.681176 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -25.689 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -252.493084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.493084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.523617 (E_RNA) where: Base-Base interactions energy: -160.650 where: short stacking energy: -84.579 Base-Backbone interact. energy: -0.048 local terms energy: -91.825610 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -21.373 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: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -185.898004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.898004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.008729 (E_RNA) where: Base-Base interactions energy: -108.060 where: short stacking energy: -69.713 Base-Backbone interact. energy: -0.234 local terms energy: -77.714866 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -14.443 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: 7, replica: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -165.189927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.189927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.200818 (E_RNA) where: Base-Base interactions energy: -88.446 where: short stacking energy: -49.458 Base-Backbone interact. energy: -0.433 local terms energy: -76.321124 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -10.988 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -14.340 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: 142 Temperature: 1.250000 Total energy: -156.506301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.506301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.511610 (E_RNA) where: Base-Base interactions energy: -78.711 where: short stacking energy: -43.706 Base-Backbone interact. energy: -0.146 local terms energy: -77.654609 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -8.672 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: 142 Temperature: 1.300000 Total energy: -144.892831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.892831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.938159 (E_RNA) where: Base-Base interactions energy: -71.464 where: short stacking energy: -42.274 Base-Backbone interact. energy: -0.179 local terms energy: -73.295361 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -13.602 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -6.754 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: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -141.550350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.550350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.623790 (E_RNA) where: Base-Base interactions energy: -81.130 where: short stacking energy: -47.906 Base-Backbone interact. energy: -0.217 local terms energy: -60.277326 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -8.824 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -6.802 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: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -287.142153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.142153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.176964 (E_RNA) where: Base-Base interactions energy: -173.108 where: short stacking energy: -92.615 Base-Backbone interact. energy: -0.177 local terms energy: -113.891792 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -28.730 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: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -298.680338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.680338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.764818 (E_RNA) where: Base-Base interactions energy: -181.904 where: short stacking energy: -106.251 Base-Backbone interact. energy: -0.001 local terms energy: -116.860138 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -35.237 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -262.724625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.724625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.737406 (E_RNA) where: Base-Base interactions energy: -158.392 where: short stacking energy: -88.017 Base-Backbone interact. energy: -0.027 local terms energy: -104.318282 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -24.037 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: 143 Temperature: 1.050000 Total energy: -265.011825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.011825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.039708 (E_RNA) where: Base-Base interactions energy: -164.000 where: short stacking energy: -92.537 Base-Backbone interact. energy: 0.462 local terms energy: -101.501916 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -29.707 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: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -244.128861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.128861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.139103 (E_RNA) where: Base-Base interactions energy: -149.875 where: short stacking energy: -78.141 Base-Backbone interact. energy: -0.715 local terms energy: -93.548279 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -13.841 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -19.304 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -175.017016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.017016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.344266 (E_RNA) where: Base-Base interactions energy: -114.143 where: short stacking energy: -43.908 Base-Backbone interact. energy: -0.493 local terms energy: -60.707573 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -7.902 tors. eta vs tors. theta energy: -2.297 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -164.249044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.249044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.287754 (E_RNA) where: Base-Base interactions energy: -89.268 where: short stacking energy: -51.879 Base-Backbone interact. energy: -0.625 local terms energy: -74.394539 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -7.041 tors. eta vs tors. theta energy: -6.154 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: 143 Temperature: 1.250000 Total energy: -151.036789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.036789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.206991 (E_RNA) where: Base-Base interactions energy: -73.504 where: short stacking energy: -44.728 Base-Backbone interact. energy: -1.090 local terms energy: -76.612948 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -7.908 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: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -146.034288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.034288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.100914 (E_RNA) where: Base-Base interactions energy: -81.834 where: short stacking energy: -47.052 Base-Backbone interact. energy: -0.781 local terms energy: -63.485681 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -1.776 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: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -148.326925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.326925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.391220 (E_RNA) where: Base-Base interactions energy: -76.260 where: short stacking energy: -45.279 Base-Backbone interact. energy: 0.019 local terms energy: -72.150099 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -12.575 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -14.656 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: 1, replica: 9 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -296.084214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.084214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.084214 (E_RNA) where: Base-Base interactions energy: -180.638 where: short stacking energy: -97.791 Base-Backbone interact. energy: -0.156 local terms energy: -115.290630 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -28.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -294.019402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.019402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.019402 (E_RNA) where: Base-Base interactions energy: -182.719 where: short stacking energy: -96.679 Base-Backbone interact. energy: -0.158 local terms energy: -111.142613 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -31.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -273.508538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.508538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.508538 (E_RNA) where: Base-Base interactions energy: -170.094 where: short stacking energy: -91.153 Base-Backbone interact. energy: -0.097 local terms energy: -103.317040 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -13.734 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: 4, replica: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -260.268070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.268070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.268070 (E_RNA) where: Base-Base interactions energy: -159.208 where: short stacking energy: -93.515 Base-Backbone interact. energy: -0.076 local terms energy: -100.983976 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -28.084 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: 5, replica: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -161.062857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.062857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.249284 (E_RNA) where: Base-Base interactions energy: -84.668 where: short stacking energy: -52.863 Base-Backbone interact. energy: -0.450 local terms energy: -76.131566 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -14.085 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -3.164 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -236.013746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.013746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.138942 (E_RNA) where: Base-Base interactions energy: -146.665 where: short stacking energy: -75.934 Base-Backbone interact. energy: -0.034 local terms energy: -89.440601 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -9.907 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -21.831 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: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -173.268830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.268830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.268830 (E_RNA) where: Base-Base interactions energy: -95.989 where: short stacking energy: -67.079 Base-Backbone interact. energy: -0.096 local terms energy: -77.183786 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -13.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -155.645655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.645655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.707354 (E_RNA) where: Base-Base interactions energy: -84.687 where: short stacking energy: -53.664 Base-Backbone interact. energy: -0.326 local terms energy: -70.694161 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -13.740 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -6.776 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: 7 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -140.838718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.838718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.864254 (E_RNA) where: Base-Base interactions energy: -82.914 where: short stacking energy: -51.968 Base-Backbone interact. energy: -0.166 local terms energy: -57.783850 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -15.024 flat angles P-C4'-P energy: 0.586 tors. eta vs tors. theta energy: -11.051 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: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -140.120909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.120909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.158832 (E_RNA) where: Base-Base interactions energy: -68.544 where: short stacking energy: -40.697 Base-Backbone interact. energy: -0.875 local terms energy: -70.739358 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -12.504 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -6.806 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: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -289.329431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.329431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.329431 (E_RNA) where: Base-Base interactions energy: -179.323 where: short stacking energy: -90.698 Base-Backbone interact. energy: -0.082 local terms energy: -109.923893 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -27.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -302.937140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.937140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.937140 (E_RNA) where: Base-Base interactions energy: -202.651 where: short stacking energy: -111.543 Base-Backbone interact. energy: -0.032 local terms energy: -100.253988 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -30.531 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: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -280.049116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.049116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.049116 (E_RNA) where: Base-Base interactions energy: -168.856 where: short stacking energy: -98.243 Base-Backbone interact. energy: -0.053 local terms energy: -111.140208 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -30.654 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: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -263.765352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.765352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.801806 (E_RNA) where: Base-Base interactions energy: -162.374 where: short stacking energy: -84.151 Base-Backbone interact. energy: -0.009 local terms energy: -101.418842 where: bonds (distance) C4'-P energy: -12.460 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -27.222 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: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -190.338304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.338304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.338304 (E_RNA) where: Base-Base interactions energy: -112.237 where: short stacking energy: -64.737 Base-Backbone interact. energy: -0.118 local terms energy: -77.983333 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -4.973 tors. eta vs tors. theta energy: -15.325 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: 6, replica: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -249.084494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.084494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.170782 (E_RNA) where: Base-Base interactions energy: -149.142 where: short stacking energy: -74.808 Base-Backbone interact. energy: 1.389 local terms energy: -101.418294 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -23.811 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: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -170.344210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.344210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.344210 (E_RNA) where: Base-Base interactions energy: -99.785 where: short stacking energy: -50.785 Base-Backbone interact. energy: 0.136 local terms energy: -70.695340 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -12.731 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -11.711 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: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -171.307097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.307097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.795706 (E_RNA) where: Base-Base interactions energy: -93.307 where: short stacking energy: -51.313 Base-Backbone interact. energy: -0.096 local terms energy: -78.392342 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -11.852 Dist. restrs. and SS energy: 0.489 (S_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: 145 Temperature: 1.300000 Total energy: -144.135350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.135350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.135350 (E_RNA) where: Base-Base interactions energy: -75.931 where: short stacking energy: -44.843 Base-Backbone interact. energy: -0.072 local terms energy: -68.133071 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -3.586 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: 10, replica: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -139.392549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.392549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.456675 (E_RNA) where: Base-Base interactions energy: -72.474 where: short stacking energy: -40.773 Base-Backbone interact. energy: -0.465 local terms energy: -66.517967 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -13.305 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -5.447 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: 1, replica: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -296.200712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.200712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.291759 (E_RNA) where: Base-Base interactions energy: -189.110 where: short stacking energy: -95.327 Base-Backbone interact. energy: -0.228 local terms energy: -106.954252 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -24.364 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -283.911017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.911017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.048402 (E_RNA) where: Base-Base interactions energy: -180.983 where: short stacking energy: -99.731 Base-Backbone interact. energy: -0.031 local terms energy: -103.034669 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -32.323 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: 3, replica: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -275.780264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.780264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.806733 (E_RNA) where: Base-Base interactions energy: -176.155 where: short stacking energy: -98.065 Base-Backbone interact. energy: -0.253 local terms energy: -99.399484 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -25.805 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: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -270.347943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.347943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.353894 (E_RNA) where: Base-Base interactions energy: -179.254 where: short stacking energy: -101.495 Base-Backbone interact. energy: -0.010 local terms energy: -91.089923 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -25.598 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: 146 Temperature: 1.100000 Total energy: -266.599075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.599075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.637517 (E_RNA) where: Base-Base interactions energy: -167.265 where: short stacking energy: -91.956 Base-Backbone interact. energy: -0.019 local terms energy: -99.354199 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -27.933 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: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -180.614345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.614345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.840969 (E_RNA) where: Base-Base interactions energy: -96.401 where: short stacking energy: -56.811 Base-Backbone interact. energy: -0.209 local terms energy: -84.231202 where: bonds (distance) C4'-P energy: -12.603 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -14.156 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: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -174.943601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.943601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.943601 (E_RNA) where: Base-Base interactions energy: -100.989 where: short stacking energy: -60.124 Base-Backbone interact. energy: -0.232 local terms energy: -73.722762 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -15.555 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -10.585 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: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -162.412273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.412273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.412273 (E_RNA) where: Base-Base interactions energy: -93.746 where: short stacking energy: -46.500 Base-Backbone interact. energy: 1.032 local terms energy: -69.698263 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -13.642 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -4.688 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: 9, replica: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -139.587463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.587463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.696562 (E_RNA) where: Base-Base interactions energy: -57.259 where: short stacking energy: -35.684 Base-Backbone interact. energy: -0.434 local terms energy: -82.003961 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -16.059 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -10.903 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: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -147.216281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.216281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.216281 (E_RNA) where: Base-Base interactions energy: -68.804 where: short stacking energy: -39.530 Base-Backbone interact. energy: -0.807 local terms energy: -77.605696 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -9.341 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: 1, replica: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -307.589085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.589085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.589085 (E_RNA) where: Base-Base interactions energy: -194.603 where: short stacking energy: -109.122 Base-Backbone interact. energy: -0.050 local terms energy: -112.935694 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -33.190 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: 2, replica: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -260.914842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.914842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.914842 (E_RNA) where: Base-Base interactions energy: -163.406 where: short stacking energy: -85.739 Base-Backbone interact. energy: -0.215 local terms energy: -97.294066 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -22.657 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: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -264.436780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.436780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.508200 (E_RNA) where: Base-Base interactions energy: -160.983 where: short stacking energy: -86.592 Base-Backbone interact. energy: -0.176 local terms energy: -103.348957 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -24.261 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: 147 Temperature: 1.050000 Total energy: -260.465931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.465931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.730637 (E_RNA) where: Base-Base interactions energy: -158.198 where: short stacking energy: -87.121 Base-Backbone interact. energy: -0.012 local terms energy: -102.521258 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -24.645 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -258.933750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.933750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.945581 (E_RNA) where: Base-Base interactions energy: -160.818 where: short stacking energy: -88.044 Base-Backbone interact. energy: -0.456 local terms energy: -97.671854 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -26.333 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: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -178.852535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.852535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.864639 (E_RNA) where: Base-Base interactions energy: -98.989 where: short stacking energy: -58.077 Base-Backbone interact. energy: -0.138 local terms energy: -79.736844 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -13.507 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -149.340998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.340998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.351110 (E_RNA) where: Base-Base interactions energy: -74.602 where: short stacking energy: -43.989 Base-Backbone interact. energy: 0.435 local terms energy: -75.184251 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -1.734 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: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -161.295516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.295516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.295516 (E_RNA) where: Base-Base interactions energy: -99.480 where: short stacking energy: -46.705 Base-Backbone interact. energy: -0.117 local terms energy: -61.698548 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -10.896 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -4.970 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: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -129.759640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.759640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.809781 (E_RNA) where: Base-Base interactions energy: -60.917 where: short stacking energy: -27.410 Base-Backbone interact. energy: -0.497 local terms energy: -68.396166 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: 3.250 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: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -139.771819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.771819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.771819 (E_RNA) where: Base-Base interactions energy: -65.348 where: short stacking energy: -32.096 Base-Backbone interact. energy: -0.097 local terms energy: -74.326731 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -12.008 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -6.981 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: 1, replica: 9 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -284.826871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.826871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.936371 (E_RNA) where: Base-Base interactions energy: -180.040 where: short stacking energy: -93.739 Base-Backbone interact. energy: -0.024 local terms energy: -104.871999 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -26.655 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: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -277.928428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.928428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.031594 (E_RNA) where: Base-Base interactions energy: -173.537 where: short stacking energy: -90.345 Base-Backbone interact. energy: -0.059 local terms energy: -104.435942 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -24.741 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -280.009720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.009720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.009720 (E_RNA) where: Base-Base interactions energy: -176.141 where: short stacking energy: -107.703 Base-Backbone interact. energy: -0.024 local terms energy: -103.844597 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -15.781 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -29.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -248.785072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.785072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.785072 (E_RNA) where: Base-Base interactions energy: -157.770 where: short stacking energy: -85.619 Base-Backbone interact. energy: 0.285 local terms energy: -91.300391 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -19.963 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -25.725 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: 5, replica: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -253.577989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.577989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.588277 (E_RNA) where: Base-Base interactions energy: -155.726 where: short stacking energy: -84.720 Base-Backbone interact. energy: -1.121 local terms energy: -96.740982 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -21.970 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -168.284406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.284406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.284406 (E_RNA) where: Base-Base interactions energy: -90.171 where: short stacking energy: -54.108 Base-Backbone interact. energy: -0.597 local terms energy: -77.516355 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -20.113 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -7.443 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: 7, replica: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -162.527970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.527970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.551982 (E_RNA) where: Base-Base interactions energy: -83.516 where: short stacking energy: -54.019 Base-Backbone interact. energy: 0.992 local terms energy: -80.027225 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -8.959 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: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -145.472520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.472520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.478075 (E_RNA) where: Base-Base interactions energy: -77.098 where: short stacking energy: -49.152 Base-Backbone interact. energy: -0.431 local terms energy: -67.948181 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -12.983 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -6.512 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: 7 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -153.231697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.231697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.262707 (E_RNA) where: Base-Base interactions energy: -86.199 where: short stacking energy: -50.547 Base-Backbone interact. energy: 0.047 local terms energy: -67.110984 where: bonds (distance) C4'-P energy: -12.319 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -12.517 flat angles P-C4'-P energy: -9.062 tors. eta vs tors. theta energy: -12.520 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: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -140.200950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.200950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.200950 (E_RNA) where: Base-Base interactions energy: -72.781 where: short stacking energy: -40.741 Base-Backbone interact. energy: -0.114 local terms energy: -67.305263 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -14.781 flat angles P-C4'-P energy: -6.343 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: 1, replica: 9 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -293.759066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.759066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.759066 (E_RNA) where: Base-Base interactions energy: -182.353 where: short stacking energy: -102.629 Base-Backbone interact. energy: -0.008 local terms energy: -111.397501 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -29.429 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: 2, replica: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -290.034351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.034351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.034351 (E_RNA) where: Base-Base interactions energy: -182.363 where: short stacking energy: -101.831 Base-Backbone interact. energy: 3.080 local terms energy: -110.751671 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -30.269 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: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -275.175509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.175509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.268944 (E_RNA) where: Base-Base interactions energy: -169.246 where: short stacking energy: -94.543 Base-Backbone interact. energy: -0.073 local terms energy: -105.949922 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -30.503 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -253.036444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.036444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.069462 (E_RNA) where: Base-Base interactions energy: -150.147 where: short stacking energy: -92.445 Base-Backbone interact. energy: -0.051 local terms energy: -102.870812 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -20.777 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: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -239.715591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.715591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.774729 (E_RNA) where: Base-Base interactions energy: -147.557 where: short stacking energy: -84.724 Base-Backbone interact. energy: -0.026 local terms energy: -92.192520 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -23.159 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -159.715357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.715357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.750606 (E_RNA) where: Base-Base interactions energy: -83.622 where: short stacking energy: -39.378 Base-Backbone interact. energy: -0.334 local terms energy: -75.794815 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -6.203 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: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -151.702573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.702573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.702573 (E_RNA) where: Base-Base interactions energy: -78.579 where: short stacking energy: -47.650 Base-Backbone interact. energy: -0.187 local terms energy: -72.936487 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -2.337 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: 8, replica: 7 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -149.352660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.352660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.468739 (E_RNA) where: Base-Base interactions energy: -81.576 where: short stacking energy: -45.581 Base-Backbone interact. energy: -0.101 local terms energy: -67.792028 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -9.338 flat angles P-C4'-P energy: -6.673 tors. eta vs tors. theta energy: -11.779 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -151.845700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.845700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.875742 (E_RNA) where: Base-Base interactions energy: -90.790 where: short stacking energy: -41.457 Base-Backbone interact. energy: 1.049 local terms energy: -62.134337 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -4.649 tors. eta vs tors. theta energy: -1.190 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: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -129.079242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.079242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.079242 (E_RNA) where: Base-Base interactions energy: -74.471 where: short stacking energy: -37.976 Base-Backbone interact. energy: -0.501 local terms energy: -54.107566 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -12.235 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: 2.488 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: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -297.724926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.724926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.824122 (E_RNA) where: Base-Base interactions energy: -182.764 where: short stacking energy: -99.242 Base-Backbone interact. energy: -0.144 local terms energy: -114.915620 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -29.055 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -279.940414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.940414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.940414 (E_RNA) where: Base-Base interactions energy: -170.174 where: short stacking energy: -91.486 Base-Backbone interact. energy: -0.096 local terms energy: -109.670823 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -24.365 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: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -281.512112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.512112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.512112 (E_RNA) where: Base-Base interactions energy: -174.256 where: short stacking energy: -97.253 Base-Backbone interact. energy: -0.034 local terms energy: -107.222469 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -28.364 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: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -259.481591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.481591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.608784 (E_RNA) where: Base-Base interactions energy: -158.956 where: short stacking energy: -82.756 Base-Backbone interact. energy: -0.255 local terms energy: -100.397697 where: bonds (distance) C4'-P energy: -13.404 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -25.472 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -262.078157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.078157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.101878 (E_RNA) where: Base-Base interactions energy: -154.687 where: short stacking energy: -84.025 Base-Backbone interact. energy: -0.039 local terms energy: -107.376175 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -27.107 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: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -157.757127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.757127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.108796 (E_RNA) where: Base-Base interactions energy: -77.836 where: short stacking energy: -31.161 Base-Backbone interact. energy: -0.465 local terms energy: -79.807658 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -5.708 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -155.699170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.699170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.890724 (E_RNA) where: Base-Base interactions energy: -75.602 where: short stacking energy: -43.530 Base-Backbone interact. energy: -0.340 local terms energy: -79.947914 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -6.368 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -161.547623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.547623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.639796 (E_RNA) where: Base-Base interactions energy: -83.548 where: short stacking energy: -52.745 Base-Backbone interact. energy: -0.719 local terms energy: -77.373099 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -16.130 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -8.833 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: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -151.495598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.495598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.525660 (E_RNA) where: Base-Base interactions energy: -79.708 where: short stacking energy: -50.837 Base-Backbone interact. energy: 1.588 local terms energy: -73.405513 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -8.403 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: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -111.792875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.792875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.154918 (E_RNA) where: Base-Base interactions energy: -45.833 where: short stacking energy: -34.687 Base-Backbone interact. energy: -0.288 local terms energy: -67.033756 where: bonds (distance) C4'-P energy: -11.890 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -4.914 Dist. restrs. and SS energy: 1.362 (S_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: 151 Temperature: 0.900000 Total energy: -301.116394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.116394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.473362 (E_RNA) where: Base-Base interactions energy: -188.213 where: short stacking energy: -95.781 Base-Backbone interact. energy: -0.001 local terms energy: -113.259598 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -29.814 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: 2, replica: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -286.457207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.457207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.457207 (E_RNA) where: Base-Base interactions energy: -182.684 where: short stacking energy: -100.036 Base-Backbone interact. energy: -0.015 local terms energy: -103.758570 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -14.096 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -30.186 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: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -280.348350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.348350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.348350 (E_RNA) where: Base-Base interactions energy: -174.352 where: short stacking energy: -93.156 Base-Backbone interact. energy: -0.015 local terms energy: -105.981849 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -15.813 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: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -259.047677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.047677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.047677 (E_RNA) where: Base-Base interactions energy: -155.506 where: short stacking energy: -81.435 Base-Backbone interact. energy: -0.170 local terms energy: -103.371238 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -22.310 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: 5, replica: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -272.082305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.082305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.089001 (E_RNA) where: Base-Base interactions energy: -179.246 where: short stacking energy: -100.191 Base-Backbone interact. energy: -0.217 local terms energy: -92.626270 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -7.037 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -29.755 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: 151 Temperature: 1.150000 Total energy: -166.117657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.117657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.148141 (E_RNA) where: Base-Base interactions energy: -82.041 where: short stacking energy: -53.481 Base-Backbone interact. energy: -0.214 local terms energy: -83.892495 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -8.226 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: 151 Temperature: 1.200000 Total energy: -184.059728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.059728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.127567 (E_RNA) where: Base-Base interactions energy: -93.577 where: short stacking energy: -61.388 Base-Backbone interact. energy: -0.663 local terms energy: -89.887690 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -17.781 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: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -156.748538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.748538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.751065 (E_RNA) where: Base-Base interactions energy: -78.970 where: short stacking energy: -49.293 Base-Backbone interact. energy: 1.194 local terms energy: -78.974955 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -5.972 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: 7 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -155.773874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.773874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.884326 (E_RNA) where: Base-Base interactions energy: -73.792 where: short stacking energy: -31.894 Base-Backbone interact. energy: -0.183 local terms energy: -81.909766 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -5.708 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -108.939558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.939558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.435733 (E_RNA) where: Base-Base interactions energy: -54.801 where: short stacking energy: -31.626 Base-Backbone interact. energy: -0.557 local terms energy: -55.078040 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -8.021 tors. eta vs tors. theta energy: 3.160 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -302.872740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.872740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.872740 (E_RNA) where: Base-Base interactions energy: -191.873 where: short stacking energy: -104.154 Base-Backbone interact. energy: -0.028 local terms energy: -110.971862 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -32.505 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: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -296.873253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.873253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.873253 (E_RNA) where: Base-Base interactions energy: -183.108 where: short stacking energy: -104.180 Base-Backbone interact. energy: -0.048 local terms energy: -113.717290 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -34.947 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -264.455790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.455790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.489973 (E_RNA) where: Base-Base interactions energy: -165.927 where: short stacking energy: -95.120 Base-Backbone interact. energy: -0.923 local terms energy: -97.639891 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -26.499 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: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -259.729918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.729918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.838389 (E_RNA) where: Base-Base interactions energy: -163.151 where: short stacking energy: -88.701 Base-Backbone interact. energy: -0.038 local terms energy: -96.649856 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -24.047 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: 152 Temperature: 1.100000 Total energy: -264.862186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.862186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.957949 (E_RNA) where: Base-Base interactions energy: -164.494 where: short stacking energy: -85.192 Base-Backbone interact. energy: -0.525 local terms energy: -99.938736 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -23.019 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: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -149.019630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.019630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.641550 (E_RNA) where: Base-Base interactions energy: -81.924 where: short stacking energy: -49.720 Base-Backbone interact. energy: -0.232 local terms energy: -67.486322 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -5.675 tors. eta vs tors. theta energy: -2.078 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -173.448424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.448424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.722636 (E_RNA) where: Base-Base interactions energy: -98.978 where: short stacking energy: -56.576 Base-Backbone interact. energy: 0.316 local terms energy: -75.061355 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -8.475 tors. eta vs tors. theta energy: -13.348 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: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -162.456833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.456833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.536322 (E_RNA) where: Base-Base interactions energy: -90.658 where: short stacking energy: -47.294 Base-Backbone interact. energy: -0.212 local terms energy: -71.666109 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -6.280 tors. eta vs tors. theta energy: -6.407 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: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -129.343177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.343177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.353248 (E_RNA) where: Base-Base interactions energy: -69.890 where: short stacking energy: -27.475 Base-Backbone interact. energy: -0.902 local terms energy: -58.560664 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -11.848 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: 1.364 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: 152 Temperature: 1.350000 Total energy: -105.427565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.427565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.731868 (E_RNA) where: Base-Base interactions energy: -58.761 where: short stacking energy: -35.550 Base-Backbone interact. energy: 0.195 local terms energy: -47.165576 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -10.157 flat angles P-C4'-P energy: -5.090 tors. eta vs tors. theta energy: 4.040 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -305.603982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.603982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.608774 (E_RNA) where: Base-Base interactions energy: -186.905 where: short stacking energy: -110.735 Base-Backbone interact. energy: -0.031 local terms energy: -118.672478 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -34.212 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: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -268.596107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.596107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.596107 (E_RNA) where: Base-Base interactions energy: -165.894 where: short stacking energy: -89.128 Base-Backbone interact. energy: -0.006 local terms energy: -102.695771 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -21.480 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: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -261.068209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.068209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.126146 (E_RNA) where: Base-Base interactions energy: -163.918 where: short stacking energy: -94.309 Base-Backbone interact. energy: -0.131 local terms energy: -97.076978 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -29.729 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: 153 Temperature: 1.050000 Total energy: -263.681917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.681917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.681917 (E_RNA) where: Base-Base interactions energy: -167.592 where: short stacking energy: -95.358 Base-Backbone interact. energy: -0.104 local terms energy: -95.986401 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -28.177 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: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -243.558685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.558685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.558685 (E_RNA) where: Base-Base interactions energy: -157.434 where: short stacking energy: -78.935 Base-Backbone interact. energy: 1.139 local terms energy: -87.262903 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -18.785 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: 6, replica: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -192.340379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.340379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.360293 (E_RNA) where: Base-Base interactions energy: -122.172 where: short stacking energy: -65.299 Base-Backbone interact. energy: -0.410 local terms energy: -69.778174 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -13.028 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: -11.095 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: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -165.829164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.829164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.853782 (E_RNA) where: Base-Base interactions energy: -92.556 where: short stacking energy: -44.199 Base-Backbone interact. energy: -0.197 local terms energy: -73.100084 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -10.546 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: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -164.162161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.162161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.162161 (E_RNA) where: Base-Base interactions energy: -85.317 where: short stacking energy: -55.563 Base-Backbone interact. energy: -0.204 local terms energy: -78.641077 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -13.763 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: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -139.740756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.740756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.762720 (E_RNA) where: Base-Base interactions energy: -69.640 where: short stacking energy: -42.665 Base-Backbone interact. energy: -0.884 local terms energy: -69.237876 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -3.756 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: 153 Temperature: 1.350000 Total energy: -128.509102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.509102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.509102 (E_RNA) where: Base-Base interactions energy: -71.628 where: short stacking energy: -42.071 Base-Backbone interact. energy: 0.638 local terms energy: -57.519044 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -2.141 tors. eta vs tors. theta energy: -5.125 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: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -298.080448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.080448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.080448 (E_RNA) where: Base-Base interactions energy: -187.961 where: short stacking energy: -107.316 Base-Backbone interact. energy: -0.031 local terms energy: -110.087835 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -30.996 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: 2, replica: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -282.290573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.290573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.339859 (E_RNA) where: Base-Base interactions energy: -179.809 where: short stacking energy: -94.410 Base-Backbone interact. energy: -0.110 local terms energy: -102.420663 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -26.189 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: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -279.759877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.759877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.829346 (E_RNA) where: Base-Base interactions energy: -179.070 where: short stacking energy: -92.874 Base-Backbone interact. energy: -0.095 local terms energy: -100.664204 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -24.117 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: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -272.185200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.185200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.713781 (E_RNA) where: Base-Base interactions energy: -161.790 where: short stacking energy: -90.803 Base-Backbone interact. energy: 0.188 local terms energy: -111.111632 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -30.459 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -247.538185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.538185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.559447 (E_RNA) where: Base-Base interactions energy: -150.050 where: short stacking energy: -80.845 Base-Backbone interact. energy: 0.434 local terms energy: -97.943541 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -20.141 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: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -217.997509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.997509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.137910 (E_RNA) where: Base-Base interactions energy: -136.625 where: short stacking energy: -62.431 Base-Backbone interact. energy: -0.659 local terms energy: -80.853448 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -13.951 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: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -161.089505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.089505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.683863 (E_RNA) where: Base-Base interactions energy: -78.718 where: short stacking energy: -56.038 Base-Backbone interact. energy: -0.309 local terms energy: -82.656918 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -12.970 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -147.063394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.063394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.063394 (E_RNA) where: Base-Base interactions energy: -74.942 where: short stacking energy: -45.116 Base-Backbone interact. energy: -0.357 local terms energy: -71.764639 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -11.647 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: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -149.288897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.288897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.471963 (E_RNA) where: Base-Base interactions energy: -76.126 where: short stacking energy: -40.096 Base-Backbone interact. energy: -0.529 local terms energy: -72.816958 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -13.691 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -8.613 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -165.921281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.921281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.943643 (E_RNA) where: Base-Base interactions energy: -92.158 where: short stacking energy: -48.544 Base-Backbone interact. energy: -0.131 local terms energy: -73.654677 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -13.174 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -297.882289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.882289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.010002 (E_RNA) where: Base-Base interactions energy: -181.448 where: short stacking energy: -105.746 Base-Backbone interact. energy: -0.039 local terms energy: -116.522869 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -31.386 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -270.779880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.779880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.779880 (E_RNA) where: Base-Base interactions energy: -170.532 where: short stacking energy: -82.240 Base-Backbone interact. energy: -0.434 local terms energy: -99.814263 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -21.583 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: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -280.563558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.563558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.579113 (E_RNA) where: Base-Base interactions energy: -174.407 where: short stacking energy: -99.256 Base-Backbone interact. energy: -0.046 local terms energy: -106.125522 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -32.143 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: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -283.392073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.392073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.504693 (E_RNA) where: Base-Base interactions energy: -172.597 where: short stacking energy: -98.929 Base-Backbone interact. energy: -0.001 local terms energy: -110.906110 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -29.908 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -240.377231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.377231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.539830 (E_RNA) where: Base-Base interactions energy: -146.474 where: short stacking energy: -67.463 Base-Backbone interact. energy: -0.004 local terms energy: -94.061573 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -20.820 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: 6, replica: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -221.338056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.338056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.354219 (E_RNA) where: Base-Base interactions energy: -145.116 where: short stacking energy: -65.190 Base-Backbone interact. energy: -0.312 local terms energy: -75.926283 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -12.480 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: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -194.217389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.217389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.263884 (E_RNA) where: Base-Base interactions energy: -112.952 where: short stacking energy: -72.697 Base-Backbone interact. energy: 1.897 local terms energy: -83.208978 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -18.316 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -136.694118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.694118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.737962 (E_RNA) where: Base-Base interactions energy: -66.126 where: short stacking energy: -39.390 Base-Backbone interact. energy: -0.345 local terms energy: -70.267279 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -3.916 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: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -114.639003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.639003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.717294 (E_RNA) where: Base-Base interactions energy: -42.330 where: short stacking energy: -29.110 Base-Backbone interact. energy: 0.539 local terms energy: -73.926671 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -1.449 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -130.757579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.757579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.861058 (E_RNA) where: Base-Base interactions energy: -68.179 where: short stacking energy: -39.458 Base-Backbone interact. energy: 0.123 local terms energy: -62.804995 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -8.786 tors. eta vs tors. theta energy: -2.347 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: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -293.520538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.520538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.682871 (E_RNA) where: Base-Base interactions energy: -182.180 where: short stacking energy: -99.793 Base-Backbone interact. energy: -0.132 local terms energy: -111.370783 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -29.153 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: 2, replica: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -267.368106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.368106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.368106 (E_RNA) where: Base-Base interactions energy: -161.881 where: short stacking energy: -85.909 Base-Backbone interact. energy: -0.122 local terms energy: -105.365730 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -24.430 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: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -294.484921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.484921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.484921 (E_RNA) where: Base-Base interactions energy: -189.815 where: short stacking energy: -106.385 Base-Backbone interact. energy: -0.014 local terms energy: -104.655862 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -32.522 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: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -254.416893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.416893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.416893 (E_RNA) where: Base-Base interactions energy: -165.678 where: short stacking energy: -91.438 Base-Backbone interact. energy: -0.025 local terms energy: -88.713945 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -22.542 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: 156 Temperature: 1.100000 Total energy: -247.054489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.054489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.096803 (E_RNA) where: Base-Base interactions energy: -160.611 where: short stacking energy: -87.103 Base-Backbone interact. energy: -0.074 local terms energy: -86.412132 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -13.937 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -20.985 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: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -213.677687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.677687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.755497 (E_RNA) where: Base-Base interactions energy: -134.089 where: short stacking energy: -65.802 Base-Backbone interact. energy: -0.108 local terms energy: -79.558426 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -14.418 flat angles C4'-P-C4' energy: -11.584 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -13.956 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: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -175.246698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.246698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.261470 (E_RNA) where: Base-Base interactions energy: -94.674 where: short stacking energy: -44.611 Base-Backbone interact. energy: -0.143 local terms energy: -80.444794 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -8.325 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: 156 Temperature: 1.250000 Total energy: -143.648465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.648465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.830212 (E_RNA) where: Base-Base interactions energy: -70.475 where: short stacking energy: -32.775 Base-Backbone interact. energy: -0.202 local terms energy: -73.153536 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -8.054 tors. eta vs tors. theta energy: -8.408 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -145.483245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.483245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.483245 (E_RNA) where: Base-Base interactions energy: -67.120 where: short stacking energy: -38.940 Base-Backbone interact. energy: -0.438 local terms energy: -77.925295 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -3.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -139.084198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.084198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.153634 (E_RNA) where: Base-Base interactions energy: -80.973 where: short stacking energy: -45.365 Base-Backbone interact. energy: -0.321 local terms energy: -57.860396 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -10.975 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -0.469 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: 157 Temperature: 0.900000 Total energy: -284.977412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.977412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.977412 (E_RNA) where: Base-Base interactions energy: -174.232 where: short stacking energy: -95.133 Base-Backbone interact. energy: -0.139 local terms energy: -110.605906 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -27.779 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: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -279.474838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.474838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.490998 (E_RNA) where: Base-Base interactions energy: -177.078 where: short stacking energy: -99.243 Base-Backbone interact. energy: -0.059 local terms energy: -102.354520 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -27.522 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: 9 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -266.905127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.905127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.905127 (E_RNA) where: Base-Base interactions energy: -160.647 where: short stacking energy: -90.043 Base-Backbone interact. energy: 0.043 local terms energy: -106.301192 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -24.441 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: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -252.387882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.387882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.387882 (E_RNA) where: Base-Base interactions energy: -155.117 where: short stacking energy: -75.367 Base-Backbone interact. energy: -0.277 local terms energy: -96.993558 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -21.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -255.999795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.999795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.999795 (E_RNA) where: Base-Base interactions energy: -157.202 where: short stacking energy: -89.450 Base-Backbone interact. energy: -0.003 local terms energy: -98.793844 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -22.675 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: 6, replica: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -237.297759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.297759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.400200 (E_RNA) where: Base-Base interactions energy: -151.049 where: short stacking energy: -75.993 Base-Backbone interact. energy: -0.076 local terms energy: -86.274839 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -7.332 tors. eta vs tors. theta energy: -23.315 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -187.558998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.558998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.584866 (E_RNA) where: Base-Base interactions energy: -103.119 where: short stacking energy: -60.742 Base-Backbone interact. energy: -0.016 local terms energy: -84.449419 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -15.931 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: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -145.872251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.872251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.912085 (E_RNA) where: Base-Base interactions energy: -67.195 where: short stacking energy: -39.925 Base-Backbone interact. energy: -0.336 local terms energy: -78.380941 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -4.111 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -140.698904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.698904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.709034 (E_RNA) where: Base-Base interactions energy: -79.104 where: short stacking energy: -40.280 Base-Backbone interact. energy: 0.112 local terms energy: -61.716959 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -8.758 tors. eta vs tors. theta energy: -0.888 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: 157 Temperature: 1.350000 Total energy: -136.969921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.969921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.161558 (E_RNA) where: Base-Base interactions energy: -70.453 where: short stacking energy: -36.875 Base-Backbone interact. energy: 0.378 local terms energy: -67.086696 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -0.462 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -292.697244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.697244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.697244 (E_RNA) where: Base-Base interactions energy: -184.735 where: short stacking energy: -100.986 Base-Backbone interact. energy: -0.153 local terms energy: -107.809432 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -28.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -287.509218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.509218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.525790 (E_RNA) where: Base-Base interactions energy: -176.297 where: short stacking energy: -103.236 Base-Backbone interact. energy: 0.613 local terms energy: -111.841796 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -32.081 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: 158 Temperature: 1.000000 Total energy: -274.905794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.905794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.002428 (E_RNA) where: Base-Base interactions energy: -175.339 where: short stacking energy: -93.161 Base-Backbone interact. energy: -0.035 local terms energy: -99.628442 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -27.258 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: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -253.454445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.454445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.454445 (E_RNA) where: Base-Base interactions energy: -157.911 where: short stacking energy: -84.405 Base-Backbone interact. energy: -0.060 local terms energy: -95.483032 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -24.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -256.340808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.340808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.341716 (E_RNA) where: Base-Base interactions energy: -156.948 where: short stacking energy: -81.785 Base-Backbone interact. energy: -0.006 local terms energy: -99.387278 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -22.292 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: 158 Temperature: 1.150000 Total energy: -250.750504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.750504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.750740 (E_RNA) where: Base-Base interactions energy: -163.665 where: short stacking energy: -88.989 Base-Backbone interact. energy: -0.209 local terms energy: -86.876930 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -18.645 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -22.049 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: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -191.558882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.558882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.558882 (E_RNA) where: Base-Base interactions energy: -111.790 where: short stacking energy: -64.211 Base-Backbone interact. energy: -0.078 local terms energy: -79.691530 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -7.057 tors. eta vs tors. theta energy: -18.344 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -166.988048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.988048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.277272 (E_RNA) where: Base-Base interactions energy: -94.982 where: short stacking energy: -45.371 Base-Backbone interact. energy: -0.148 local terms energy: -72.146532 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -12.491 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -7.865 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: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -139.356837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.356837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.356837 (E_RNA) where: Base-Base interactions energy: -74.067 where: short stacking energy: -44.595 Base-Backbone interact. energy: -0.243 local terms energy: -65.046976 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -12.349 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -6.727 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: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -147.802547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.802547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.802547 (E_RNA) where: Base-Base interactions energy: -67.101 where: short stacking energy: -36.858 Base-Backbone interact. energy: -0.098 local terms energy: -80.604136 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -7.810 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: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -288.184962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.184962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.187407 (E_RNA) where: Base-Base interactions energy: -179.582 where: short stacking energy: -100.976 Base-Backbone interact. energy: -0.001 local terms energy: -108.603800 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -30.372 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: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -286.511117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.511117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.511117 (E_RNA) where: Base-Base interactions energy: -181.105 where: short stacking energy: -98.823 Base-Backbone interact. energy: -0.039 local terms energy: -105.367762 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -27.644 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: 3, replica: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -273.639252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.639252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.639252 (E_RNA) where: Base-Base interactions energy: -172.726 where: short stacking energy: -95.452 Base-Backbone interact. energy: -0.135 local terms energy: -100.777415 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -19.931 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -26.323 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: 159 Temperature: 1.050000 Total energy: -273.978763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.978763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.978763 (E_RNA) where: Base-Base interactions energy: -169.975 where: short stacking energy: -95.825 Base-Backbone interact. energy: -0.083 local terms energy: -103.920145 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -28.276 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: 5, replica: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -249.351064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.351064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.351064 (E_RNA) where: Base-Base interactions energy: -149.490 where: short stacking energy: -79.287 Base-Backbone interact. energy: -0.714 local terms energy: -99.147414 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -23.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -246.284335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.284335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.362617 (E_RNA) where: Base-Base interactions energy: -147.702 where: short stacking energy: -80.735 Base-Backbone interact. energy: -0.108 local terms energy: -98.552639 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -22.534 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: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -158.228571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.228571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.251100 (E_RNA) where: Base-Base interactions energy: -79.712 where: short stacking energy: -49.377 Base-Backbone interact. energy: 1.276 local terms energy: -79.815497 where: bonds (distance) C4'-P energy: -14.816 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -5.627 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: 159 Temperature: 1.250000 Total energy: -153.600202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.600202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.600202 (E_RNA) where: Base-Base interactions energy: -81.510 where: short stacking energy: -43.934 Base-Backbone interact. energy: -0.268 local terms energy: -71.821339 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -4.587 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: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -161.307235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.307235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.405304 (E_RNA) where: Base-Base interactions energy: -87.357 where: short stacking energy: -48.720 Base-Backbone interact. energy: -0.332 local terms energy: -73.716069 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -14.354 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -13.806 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: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -137.445775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.445775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.445775 (E_RNA) where: Base-Base interactions energy: -71.117 where: short stacking energy: -39.516 Base-Backbone interact. energy: -0.116 local terms energy: -66.212830 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -14.086 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -1.145 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: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -293.040958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.040958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.074579 (E_RNA) where: Base-Base interactions energy: -180.227 where: short stacking energy: -102.084 Base-Backbone interact. energy: -0.015 local terms energy: -112.832622 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -31.873 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: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -288.154536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.154536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.216994 (E_RNA) where: Base-Base interactions energy: -177.529 where: short stacking energy: -100.565 Base-Backbone interact. energy: -0.017 local terms energy: -110.671447 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -28.556 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: 160 Temperature: 1.000000 Total energy: -249.530985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.530985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.536784 (E_RNA) where: Base-Base interactions energy: -153.534 where: short stacking energy: -82.796 Base-Backbone interact. energy: -0.794 local terms energy: -95.208365 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -25.379 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: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -267.537055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.537055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.548370 (E_RNA) where: Base-Base interactions energy: -161.519 where: short stacking energy: -92.238 Base-Backbone interact. energy: -0.004 local terms energy: -106.026040 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -30.844 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: 160 Temperature: 1.100000 Total energy: -250.616925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.616925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.711746 (E_RNA) where: Base-Base interactions energy: -154.766 where: short stacking energy: -87.729 Base-Backbone interact. energy: -0.352 local terms energy: -95.593580 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -7.672 tors. eta vs tors. theta energy: -25.506 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: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -225.205037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.205037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.205037 (E_RNA) where: Base-Base interactions energy: -138.214 where: short stacking energy: -78.811 Base-Backbone interact. energy: -0.455 local terms energy: -86.536627 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -20.345 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: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -178.795746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.795746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.815378 (E_RNA) where: Base-Base interactions energy: -101.738 where: short stacking energy: -52.100 Base-Backbone interact. energy: -0.174 local terms energy: -76.902834 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -10.563 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: 160 Temperature: 1.250000 Total energy: -151.485045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.485045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.489417 (E_RNA) where: Base-Base interactions energy: -79.776 where: short stacking energy: -29.016 Base-Backbone interact. energy: 0.034 local terms energy: -71.747807 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -6.844 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: 160 Temperature: 1.300000 Total energy: -133.100903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.100903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.100903 (E_RNA) where: Base-Base interactions energy: -71.037 where: short stacking energy: -36.468 Base-Backbone interact. energy: 0.063 local terms energy: -62.127332 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -11.560 flat angles P-C4'-P energy: -7.197 tors. eta vs tors. theta energy: -5.322 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: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -144.760274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.760274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.817178 (E_RNA) where: Base-Base interactions energy: -76.192 where: short stacking energy: -39.735 Base-Backbone interact. energy: -1.064 local terms energy: -67.560898 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -4.972 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: 161 Temperature: 0.900000 Total energy: -292.536235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.536235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.606284 (E_RNA) where: Base-Base interactions energy: -176.378 where: short stacking energy: -97.713 Base-Backbone interact. energy: -0.001 local terms energy: -116.227253 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -30.331 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: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -281.878954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.878954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.958503 (E_RNA) where: Base-Base interactions energy: -171.931 where: short stacking energy: -93.800 Base-Backbone interact. energy: -0.652 local terms energy: -109.375590 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -24.259 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: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -260.502663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.502663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.536436 (E_RNA) where: Base-Base interactions energy: -159.354 where: short stacking energy: -82.622 Base-Backbone interact. energy: -0.106 local terms energy: -101.076626 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -23.057 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: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -258.940852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.940852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.957077 (E_RNA) where: Base-Base interactions energy: -154.912 where: short stacking energy: -74.564 Base-Backbone interact. energy: -0.063 local terms energy: -103.981688 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -22.991 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: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -261.286574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.286574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.287969 (E_RNA) where: Base-Base interactions energy: -170.146 where: short stacking energy: -82.417 Base-Backbone interact. energy: -0.262 local terms energy: -90.879858 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -18.794 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: 161 Temperature: 1.150000 Total energy: -184.719236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.719236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.801747 (E_RNA) where: Base-Base interactions energy: -107.277 where: short stacking energy: -65.930 Base-Backbone interact. energy: -0.223 local terms energy: -77.301444 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -13.208 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -8.638 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: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -202.066820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.066820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.160628 (E_RNA) where: Base-Base interactions energy: -123.528 where: short stacking energy: -68.430 Base-Backbone interact. energy: -0.577 local terms energy: -78.055425 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -12.886 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -7.772 tors. eta vs tors. theta energy: -16.845 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: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -154.682100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.682100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.016715 (E_RNA) where: Base-Base interactions energy: -78.050 where: short stacking energy: -54.724 Base-Backbone interact. energy: -0.248 local terms energy: -76.718651 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -5.623 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: 9, replica: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -145.663447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.663447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.663447 (E_RNA) where: Base-Base interactions energy: -81.339 where: short stacking energy: -50.752 Base-Backbone interact. energy: -0.057 local terms energy: -64.267715 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -7.984 flat angles P-C4'-P energy: -1.826 tors. eta vs tors. theta energy: -9.596 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -138.169350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.169350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.230280 (E_RNA) where: Base-Base interactions energy: -78.389 where: short stacking energy: -39.858 Base-Backbone interact. energy: -0.536 local terms energy: -59.305715 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -15.692 flat angles P-C4'-P energy: -7.833 tors. eta vs tors. theta energy: 3.268 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: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -296.474278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.474278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.474278 (E_RNA) where: Base-Base interactions energy: -185.809 where: short stacking energy: -106.925 Base-Backbone interact. energy: -0.093 local terms energy: -110.571818 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -31.900 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: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -268.510224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.510224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.540968 (E_RNA) where: Base-Base interactions energy: -165.403 where: short stacking energy: -86.226 Base-Backbone interact. energy: -0.362 local terms energy: -102.776085 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -23.941 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: 162 Temperature: 1.000000 Total energy: -288.826047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.826047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.911247 (E_RNA) where: Base-Base interactions energy: -179.528 where: short stacking energy: -102.424 Base-Backbone interact. energy: -0.026 local terms energy: -109.357386 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -29.529 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: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -264.747039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.747039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.747039 (E_RNA) where: Base-Base interactions energy: -157.016 where: short stacking energy: -78.118 Base-Backbone interact. energy: -0.241 local terms energy: -107.490341 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -21.709 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: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -265.286203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.286203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.286203 (E_RNA) where: Base-Base interactions energy: -168.007 where: short stacking energy: -88.599 Base-Backbone interact. energy: -0.060 local terms energy: -97.218421 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -23.693 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: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -176.208423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.208423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.208423 (E_RNA) where: Base-Base interactions energy: -104.423 where: short stacking energy: -57.179 Base-Backbone interact. energy: -0.065 local terms energy: -71.720827 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -16.105 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -8.286 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: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -190.501131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.501131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.520943 (E_RNA) where: Base-Base interactions energy: -110.821 where: short stacking energy: -62.225 Base-Backbone interact. energy: -0.614 local terms energy: -79.085578 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -14.053 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -11.443 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: 162 Temperature: 1.250000 Total energy: -155.455197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.455197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.464441 (E_RNA) where: Base-Base interactions energy: -87.750 where: short stacking energy: -52.066 Base-Backbone interact. energy: -0.014 local terms energy: -67.700565 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -6.488 tors. eta vs tors. theta energy: -8.209 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: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -120.831801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.831801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.526077 (E_RNA) where: Base-Base interactions energy: -47.086 where: short stacking energy: -25.779 Base-Backbone interact. energy: -0.327 local terms energy: -74.112816 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: 2.975 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: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -143.494306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.494306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.494306 (E_RNA) where: Base-Base interactions energy: -81.355 where: short stacking energy: -51.203 Base-Backbone interact. energy: 2.229 local terms energy: -64.367935 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -8.284 tors. eta vs tors. theta energy: 3.230 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: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -287.613529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.613529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.613902 (E_RNA) where: Base-Base interactions energy: -182.791 where: short stacking energy: -101.432 Base-Backbone interact. energy: -0.126 local terms energy: -104.696606 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -30.318 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: 2, replica: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -290.685320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.685320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.685320 (E_RNA) where: Base-Base interactions energy: -181.230 where: short stacking energy: -107.419 Base-Backbone interact. energy: -0.028 local terms energy: -109.427309 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -30.435 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: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -258.811919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.811919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.811919 (E_RNA) where: Base-Base interactions energy: -169.237 where: short stacking energy: -86.662 Base-Backbone interact. energy: -0.086 local terms energy: -89.489200 where: bonds (distance) C4'-P energy: -14.000 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -25.041 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: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -248.732428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.732428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.732428 (E_RNA) where: Base-Base interactions energy: -157.378 where: short stacking energy: -84.495 Base-Backbone interact. energy: -0.111 local terms energy: -91.242766 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -13.196 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: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -250.480242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.480242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.480242 (E_RNA) where: Base-Base interactions energy: -156.970 where: short stacking energy: -83.227 Base-Backbone interact. energy: -0.840 local terms energy: -92.670227 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -16.963 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -23.545 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: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -179.908221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.908221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.003566 (E_RNA) where: Base-Base interactions energy: -96.652 where: short stacking energy: -56.508 Base-Backbone interact. energy: -0.444 local terms energy: -82.907560 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -9.376 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -168.523444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.523444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.536623 (E_RNA) where: Base-Base interactions energy: -92.614 where: short stacking energy: -48.933 Base-Backbone interact. energy: -0.205 local terms energy: -75.717823 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -11.150 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -9.205 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -144.289547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.289547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.294090 (E_RNA) where: Base-Base interactions energy: -79.506 where: short stacking energy: -35.135 Base-Backbone interact. energy: 2.245 local terms energy: -67.033204 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: 0.768 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -118.159527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.159527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.372199 (E_RNA) where: Base-Base interactions energy: -42.409 where: short stacking energy: -25.648 Base-Backbone interact. energy: -0.659 local terms energy: -76.304682 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -1.670 Dist. restrs. and SS energy: 1.213 (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: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -139.143910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.143910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.143910 (E_RNA) where: Base-Base interactions energy: -66.714 where: short stacking energy: -40.871 Base-Backbone interact. energy: -0.300 local terms energy: -72.129822 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -10.113 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -13.970 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: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -286.027836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.027836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.038005 (E_RNA) where: Base-Base interactions energy: -180.038 where: short stacking energy: -96.705 Base-Backbone interact. energy: -0.077 local terms energy: -105.922663 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -28.904 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -293.076108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.076108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.103246 (E_RNA) where: Base-Base interactions energy: -186.487 where: short stacking energy: -110.643 Base-Backbone interact. energy: -0.230 local terms energy: -106.386182 where: bonds (distance) C4'-P energy: -13.859 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -35.056 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: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -259.818093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.818093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.818093 (E_RNA) where: Base-Base interactions energy: -160.157 where: short stacking energy: -79.128 Base-Backbone interact. energy: -0.112 local terms energy: -99.548891 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -22.543 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: 4, replica: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -254.278698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.278698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.278698 (E_RNA) where: Base-Base interactions energy: -165.107 where: short stacking energy: -94.380 Base-Backbone interact. energy: 0.260 local terms energy: -89.431633 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -22.737 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: 164 Temperature: 1.100000 Total energy: -253.562405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.562405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.587589 (E_RNA) where: Base-Base interactions energy: -150.200 where: short stacking energy: -83.940 Base-Backbone interact. energy: -0.018 local terms energy: -103.370062 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -24.005 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: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -180.960248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.960248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.960248 (E_RNA) where: Base-Base interactions energy: -107.039 where: short stacking energy: -59.747 Base-Backbone interact. energy: 1.795 local terms energy: -75.715770 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -7.598 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: 7, replica: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -161.358908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.358908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.416638 (E_RNA) where: Base-Base interactions energy: -93.669 where: short stacking energy: -52.983 Base-Backbone interact. energy: -0.098 local terms energy: -67.649829 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -13.487 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -9.810 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -133.860118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.860118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.040195 (E_RNA) where: Base-Base interactions energy: -71.964 where: short stacking energy: -50.648 Base-Backbone interact. energy: -0.260 local terms energy: -61.816065 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -10.485 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -7.045 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: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -142.817142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.817142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.817142 (E_RNA) where: Base-Base interactions energy: -66.942 where: short stacking energy: -40.507 Base-Backbone interact. energy: -0.130 local terms energy: -75.744691 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -12.092 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -4.740 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: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -104.468290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.468290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.210613 (E_RNA) where: Base-Base interactions energy: -34.603 where: short stacking energy: -27.170 Base-Backbone interact. energy: -0.804 local terms energy: -74.804065 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -3.540 Dist. restrs. and SS energy: 5.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -275.546048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.546048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.546048 (E_RNA) where: Base-Base interactions energy: -167.646 where: short stacking energy: -88.384 Base-Backbone interact. energy: -0.231 local terms energy: -107.668695 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -26.286 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: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -280.633519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.633519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.638106 (E_RNA) where: Base-Base interactions energy: -176.915 where: short stacking energy: -90.296 Base-Backbone interact. energy: -0.087 local terms energy: -103.636006 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -26.400 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -276.959201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.959201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.024780 (E_RNA) where: Base-Base interactions energy: -170.397 where: short stacking energy: -90.094 Base-Backbone interact. energy: -0.033 local terms energy: -106.594028 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -27.038 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -256.872012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.872012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.918733 (E_RNA) where: Base-Base interactions energy: -155.660 where: short stacking energy: -83.161 Base-Backbone interact. energy: -0.994 local terms energy: -100.264330 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -23.756 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: 6 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -256.011657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.011657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.011657 (E_RNA) where: Base-Base interactions energy: -158.994 where: short stacking energy: -84.117 Base-Backbone interact. energy: -0.024 local terms energy: -96.993568 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -23.760 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: 6, replica: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -186.441507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.441507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.483508 (E_RNA) where: Base-Base interactions energy: -107.738 where: short stacking energy: -54.503 Base-Backbone interact. energy: -0.436 local terms energy: -78.308713 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -16.927 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -8.393 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: 165 Temperature: 1.200000 Total energy: -159.593764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.593764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.593764 (E_RNA) where: Base-Base interactions energy: -98.105 where: short stacking energy: -53.222 Base-Backbone interact. energy: 1.805 local terms energy: -63.293363 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -12.474 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -8.283 tors. eta vs tors. theta energy: -10.374 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: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -147.914143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.914143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.914143 (E_RNA) where: Base-Base interactions energy: -72.102 where: short stacking energy: -47.974 Base-Backbone interact. energy: -0.097 local terms energy: -75.715593 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -8.358 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: 9, replica: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -153.652925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.652925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.652925 (E_RNA) where: Base-Base interactions energy: -88.942 where: short stacking energy: -47.282 Base-Backbone interact. energy: -0.650 local terms energy: -64.060877 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -13.558 flat angles P-C4'-P energy: -8.239 tors. eta vs tors. theta energy: -2.889 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: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -120.777013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.777013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.777013 (E_RNA) where: Base-Base interactions energy: -64.319 where: short stacking energy: -33.029 Base-Backbone interact. energy: -0.848 local terms energy: -55.610194 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -14.802 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -0.124 tors. eta vs tors. theta energy: -4.617 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: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -287.687177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.687177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.687177 (E_RNA) where: Base-Base interactions energy: -180.684 where: short stacking energy: -98.134 Base-Backbone interact. energy: -0.013 local terms energy: -106.990172 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -29.852 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: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -279.055360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.055360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.055360 (E_RNA) where: Base-Base interactions energy: -174.675 where: short stacking energy: -95.524 Base-Backbone interact. energy: -0.069 local terms energy: -104.311424 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -25.267 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: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -276.775385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.775385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.775385 (E_RNA) where: Base-Base interactions energy: -173.915 where: short stacking energy: -91.471 Base-Backbone interact. energy: -0.073 local terms energy: -102.787182 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -24.501 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: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -252.083126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.083126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.098464 (E_RNA) where: Base-Base interactions energy: -165.988 where: short stacking energy: -89.354 Base-Backbone interact. energy: -0.105 local terms energy: -86.005984 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -9.046 tors. eta vs tors. theta energy: -23.745 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: 6 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -239.934213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.934213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.964210 (E_RNA) where: Base-Base interactions energy: -147.323 where: short stacking energy: -76.725 Base-Backbone interact. energy: -0.301 local terms energy: -92.340655 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -21.442 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: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -164.892926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.892926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.067000 (E_RNA) where: Base-Base interactions energy: -86.011 where: short stacking energy: -60.680 Base-Backbone interact. energy: -0.377 local terms energy: -78.678843 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -13.173 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -10.791 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: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -184.157990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.157990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.319588 (E_RNA) where: Base-Base interactions energy: -114.357 where: short stacking energy: -79.854 Base-Backbone interact. energy: -0.263 local terms energy: -69.699557 where: bonds (distance) C4'-P energy: -8.349 bonds (distance) P-C4' energy: -10.174 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -18.121 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: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -155.460281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.460281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.460281 (E_RNA) where: Base-Base interactions energy: -74.380 where: short stacking energy: -45.356 Base-Backbone interact. energy: -0.344 local terms energy: -80.736330 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -7.901 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -132.520968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.520968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.651566 (E_RNA) where: Base-Base interactions energy: -69.131 where: short stacking energy: -35.447 Base-Backbone interact. energy: 0.525 local terms energy: -64.045657 where: bonds (distance) C4'-P energy: -13.541 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -4.786 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -113.590824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.590824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.674670 (E_RNA) where: Base-Base interactions energy: -51.486 where: short stacking energy: -34.615 Base-Backbone interact. energy: -0.340 local terms energy: -62.848496 where: bonds (distance) C4'-P energy: -11.345 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -1.899 Dist. restrs. and SS energy: 1.084 (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: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -307.111080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.111080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.129246 (E_RNA) where: Base-Base interactions energy: -190.088 where: short stacking energy: -105.777 Base-Backbone interact. energy: -0.292 local terms energy: -116.749182 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -31.037 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -282.518265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.518265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.553627 (E_RNA) where: Base-Base interactions energy: -166.247 where: short stacking energy: -93.585 Base-Backbone interact. energy: -0.009 local terms energy: -116.297603 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -25.180 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: 167 Temperature: 1.000000 Total energy: -280.898293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.898293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.898293 (E_RNA) where: Base-Base interactions energy: -172.609 where: short stacking energy: -91.408 Base-Backbone interact. energy: -0.103 local terms energy: -108.186670 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -28.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -270.285664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.285664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.299554 (E_RNA) where: Base-Base interactions energy: -169.160 where: short stacking energy: -90.393 Base-Backbone interact. energy: -0.161 local terms energy: -100.978541 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -27.392 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -248.217190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.217190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.217190 (E_RNA) where: Base-Base interactions energy: -154.413 where: short stacking energy: -83.490 Base-Backbone interact. energy: -0.127 local terms energy: -93.676466 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -19.686 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: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -190.879351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.879351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.879351 (E_RNA) where: Base-Base interactions energy: -97.613 where: short stacking energy: -60.059 Base-Backbone interact. energy: -0.110 local terms energy: -93.155977 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -14.357 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -139.532326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.532326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.658568 (E_RNA) where: Base-Base interactions energy: -73.222 where: short stacking energy: -42.336 Base-Backbone interact. energy: -0.469 local terms energy: -65.967441 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: 2.829 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: 167 Temperature: 1.250000 Total energy: -153.518597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.518597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.769531 (E_RNA) where: Base-Base interactions energy: -84.965 where: short stacking energy: -52.790 Base-Backbone interact. energy: -0.145 local terms energy: -68.659206 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -13.120 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -10.086 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -159.879392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.879392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.879392 (E_RNA) where: Base-Base interactions energy: -85.280 where: short stacking energy: -51.706 Base-Backbone interact. energy: -0.443 local terms energy: -74.156489 where: bonds (distance) C4'-P energy: -10.654 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -9.988 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: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -130.438885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.438885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.621017 (E_RNA) where: Base-Base interactions energy: -59.557 where: short stacking energy: -36.017 Base-Backbone interact. energy: -0.248 local terms energy: -70.816132 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: 0.887 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: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -303.483709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.483709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.625788 (E_RNA) where: Base-Base interactions energy: -184.904 where: short stacking energy: -105.482 Base-Backbone interact. energy: -0.009 local terms energy: -118.713495 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -31.740 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -298.425286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.425286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.425286 (E_RNA) where: Base-Base interactions energy: -184.989 where: short stacking energy: -104.180 Base-Backbone interact. energy: -0.214 local terms energy: -113.222056 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -33.087 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: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -260.132696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.132696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.187919 (E_RNA) where: Base-Base interactions energy: -154.130 where: short stacking energy: -88.433 Base-Backbone interact. energy: -0.122 local terms energy: -105.935844 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -20.819 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: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -255.222538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.222538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.222538 (E_RNA) where: Base-Base interactions energy: -153.405 where: short stacking energy: -82.861 Base-Backbone interact. energy: -0.030 local terms energy: -101.787758 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -24.748 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: 5, replica: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -239.591413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.591413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.651972 (E_RNA) where: Base-Base interactions energy: -145.644 where: short stacking energy: -73.760 Base-Backbone interact. energy: -0.088 local terms energy: -93.919394 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -22.122 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: 168 Temperature: 1.150000 Total energy: -173.827609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.827609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.827609 (E_RNA) where: Base-Base interactions energy: -99.826 where: short stacking energy: -54.414 Base-Backbone interact. energy: 0.708 local terms energy: -74.709614 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -16.527 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -12.663 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: 7, replica: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -172.495301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.495301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.495301 (E_RNA) where: Base-Base interactions energy: -97.629 where: short stacking energy: -51.276 Base-Backbone interact. energy: -0.324 local terms energy: -74.543186 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -8.618 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: 8, replica: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -169.934567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.934567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.958059 (E_RNA) where: Base-Base interactions energy: -103.157 where: short stacking energy: -50.593 Base-Backbone interact. energy: -0.278 local terms energy: -66.522851 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -8.721 tors. eta vs tors. theta energy: -3.148 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: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -135.821429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.821429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.512571 (E_RNA) where: Base-Base interactions energy: -63.534 where: short stacking energy: -26.674 Base-Backbone interact. energy: 2.944 local terms energy: -75.922244 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -1.182 Dist. restrs. and SS energy: 0.691 (S_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: 168 Temperature: 1.350000 Total energy: -154.383350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.383350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.390804 (E_RNA) where: Base-Base interactions energy: -83.385 where: short stacking energy: -45.706 Base-Backbone interact. energy: -0.219 local terms energy: -70.787194 where: bonds (distance) C4'-P energy: -13.789 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -17.040 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -5.453 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: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -289.999827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.999827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.181346 (E_RNA) where: Base-Base interactions energy: -183.961 where: short stacking energy: -101.354 Base-Backbone interact. energy: -0.002 local terms energy: -106.217760 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -30.415 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: 2, replica: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -273.185292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.185292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.241624 (E_RNA) where: Base-Base interactions energy: -173.285 where: short stacking energy: -88.049 Base-Backbone interact. energy: -0.641 local terms energy: -99.314939 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -25.304 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: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -274.130331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.130331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.130331 (E_RNA) where: Base-Base interactions energy: -168.357 where: short stacking energy: -93.195 Base-Backbone interact. energy: -0.055 local terms energy: -105.718178 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -25.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -209.959277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.959277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.008867 (E_RNA) where: Base-Base interactions energy: -122.768 where: short stacking energy: -71.843 Base-Backbone interact. energy: -0.255 local terms energy: -86.985637 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -21.164 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: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -248.326724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.326724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.332302 (E_RNA) where: Base-Base interactions energy: -153.360 where: short stacking energy: -80.528 Base-Backbone interact. energy: -0.234 local terms energy: -94.739162 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -24.576 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: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -173.830411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.830411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.830411 (E_RNA) where: Base-Base interactions energy: -100.615 where: short stacking energy: -50.635 Base-Backbone interact. energy: -0.105 local terms energy: -73.110069 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -6.586 tors. eta vs tors. theta energy: -8.616 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -159.351835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.351835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.351835 (E_RNA) where: Base-Base interactions energy: -83.058 where: short stacking energy: -54.435 Base-Backbone interact. energy: -0.190 local terms energy: -76.103827 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -9.582 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: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -137.083488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.083488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.123945 (E_RNA) where: Base-Base interactions energy: -71.466 where: short stacking energy: -39.269 Base-Backbone interact. energy: 1.171 local terms energy: -66.828264 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -8.192 tors. eta vs tors. theta energy: -7.326 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -154.702776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.702776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.721855 (E_RNA) where: Base-Base interactions energy: -102.178 where: short stacking energy: -45.325 Base-Backbone interact. energy: 0.075 local terms energy: -52.619018 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -8.576 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -5.877 tors. eta vs tors. theta energy: -6.473 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: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -141.516710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.516710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.576239 (E_RNA) where: Base-Base interactions energy: -68.876 where: short stacking energy: -41.116 Base-Backbone interact. energy: -1.069 local terms energy: -71.630597 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -5.210 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -295.197682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.197682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.197682 (E_RNA) where: Base-Base interactions energy: -182.445 where: short stacking energy: -103.854 Base-Backbone interact. energy: -0.126 local terms energy: -112.626662 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -29.035 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: 2, replica: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -278.645823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.645823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.649438 (E_RNA) where: Base-Base interactions energy: -171.980 where: short stacking energy: -97.175 Base-Backbone interact. energy: 0.474 local terms energy: -107.143045 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -29.649 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: 170 Temperature: 1.000000 Total energy: -223.902310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.902310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.902310 (E_RNA) where: Base-Base interactions energy: -131.394 where: short stacking energy: -77.085 Base-Backbone interact. energy: -0.040 local terms energy: -92.468059 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -24.301 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: 4, replica: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -269.352161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.352161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.352161 (E_RNA) where: Base-Base interactions energy: -165.163 where: short stacking energy: -85.291 Base-Backbone interact. energy: -1.344 local terms energy: -102.844605 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -27.957 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: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -242.757162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.757162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.759363 (E_RNA) where: Base-Base interactions energy: -155.760 where: short stacking energy: -74.677 Base-Backbone interact. energy: -0.200 local terms energy: -86.798515 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -15.264 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: -25.428 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: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -172.073092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.073092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.179879 (E_RNA) where: Base-Base interactions energy: -86.109 where: short stacking energy: -51.241 Base-Backbone interact. energy: -0.420 local terms energy: -85.650809 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -7.800 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -165.413717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.413717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.509662 (E_RNA) where: Base-Base interactions energy: -87.481 where: short stacking energy: -56.545 Base-Backbone interact. energy: -0.114 local terms energy: -77.914662 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -13.497 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -120.820023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.820023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.979571 (E_RNA) where: Base-Base interactions energy: -68.559 where: short stacking energy: -38.021 Base-Backbone interact. energy: 0.422 local terms energy: -52.842447 where: bonds (distance) C4'-P energy: -12.295 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -13.553 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: 4.637 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: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -138.867661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.867661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.944359 (E_RNA) where: Base-Base interactions energy: -79.845 where: short stacking energy: -48.771 Base-Backbone interact. energy: 0.185 local terms energy: -59.284334 where: bonds (distance) C4'-P energy: -10.532 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -14.348 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -6.216 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: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -151.028440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.028440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.028440 (E_RNA) where: Base-Base interactions energy: -83.387 where: short stacking energy: -51.553 Base-Backbone interact. energy: -0.026 local terms energy: -67.615508 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -12.875 flat angles C4'-P-C4' energy: -15.987 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -8.210 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: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -300.350468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.350468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.402578 (E_RNA) where: Base-Base interactions energy: -181.791 where: short stacking energy: -100.991 Base-Backbone interact. energy: -0.137 local terms energy: -118.474353 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -30.396 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: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -274.862029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.862029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.869378 (E_RNA) where: Base-Base interactions energy: -162.115 where: short stacking energy: -89.013 Base-Backbone interact. energy: -0.030 local terms energy: -112.724425 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -26.042 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: 171 Temperature: 1.000000 Total energy: -214.443102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.443102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.443102 (E_RNA) where: Base-Base interactions energy: -118.470 where: short stacking energy: -74.332 Base-Backbone interact. energy: -0.015 local terms energy: -95.958842 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -23.029 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: 4, replica: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -264.416480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.416480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.457577 (E_RNA) where: Base-Base interactions energy: -160.895 where: short stacking energy: -87.858 Base-Backbone interact. energy: -0.102 local terms energy: -103.460532 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -28.524 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: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -248.345258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.345258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.398007 (E_RNA) where: Base-Base interactions energy: -153.221 where: short stacking energy: -82.048 Base-Backbone interact. energy: -0.172 local terms energy: -95.004924 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -23.323 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: 171 Temperature: 1.150000 Total energy: -163.171663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.171663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.190091 (E_RNA) where: Base-Base interactions energy: -78.653 where: short stacking energy: -51.376 Base-Backbone interact. energy: -0.106 local terms energy: -84.430916 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -10.543 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: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -163.192555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.192555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.192555 (E_RNA) where: Base-Base interactions energy: -83.517 where: short stacking energy: -56.538 Base-Backbone interact. energy: 0.341 local terms energy: -80.016234 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -10.452 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: 8, replica: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -173.453971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.453971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.481021 (E_RNA) where: Base-Base interactions energy: -86.239 where: short stacking energy: -57.257 Base-Backbone interact. energy: -0.119 local terms energy: -87.123261 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -17.052 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: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -125.693577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.693577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.693577 (E_RNA) where: Base-Base interactions energy: -66.238 where: short stacking energy: -27.510 Base-Backbone interact. energy: 0.498 local terms energy: -59.953227 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: 1.375 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: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -127.262274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.262274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.421040 (E_RNA) where: Base-Base interactions energy: -61.653 where: short stacking energy: -35.074 Base-Backbone interact. energy: -0.349 local terms energy: -65.418683 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -13.284 flat angles P-C4'-P energy: -7.003 tors. eta vs tors. theta energy: -3.046 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -292.478840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.478840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.985726 (E_RNA) where: Base-Base interactions energy: -185.074 where: short stacking energy: -98.510 Base-Backbone interact. energy: -0.015 local terms energy: -107.896975 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -27.230 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -289.450738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.450738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.450738 (E_RNA) where: Base-Base interactions energy: -175.936 where: short stacking energy: -96.327 Base-Backbone interact. energy: -0.073 local terms energy: -113.441623 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -26.644 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: 3, replica: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -271.506487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.506487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.579494 (E_RNA) where: Base-Base interactions energy: -172.074 where: short stacking energy: -87.024 Base-Backbone interact. energy: -0.008 local terms energy: -99.497164 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -27.184 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: 6 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -216.199105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.199105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.234331 (E_RNA) where: Base-Base interactions energy: -129.511 where: short stacking energy: -69.932 Base-Backbone interact. energy: -0.057 local terms energy: -86.666693 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -14.967 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: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -245.540337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.540337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.628567 (E_RNA) where: Base-Base interactions energy: -155.524 where: short stacking energy: -75.535 Base-Backbone interact. energy: -0.094 local terms energy: -90.010183 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -20.997 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: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -160.868628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.868628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.952462 (E_RNA) where: Base-Base interactions energy: -87.639 where: short stacking energy: -47.810 Base-Backbone interact. energy: -0.171 local terms energy: -73.141631 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -3.267 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: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -161.470175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.470175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.473323 (E_RNA) where: Base-Base interactions energy: -84.577 where: short stacking energy: -55.914 Base-Backbone interact. energy: -0.299 local terms energy: -76.597326 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -16.052 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -7.805 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: 172 Temperature: 1.250000 Total energy: -153.846128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.846128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.932129 (E_RNA) where: Base-Base interactions energy: -76.645 where: short stacking energy: -47.661 Base-Backbone interact. energy: -0.307 local terms energy: -76.980241 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -7.881 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: 172 Temperature: 1.300000 Total energy: -138.164112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.164112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.312122 (E_RNA) where: Base-Base interactions energy: -75.876 where: short stacking energy: -44.889 Base-Backbone interact. energy: 1.954 local terms energy: -64.389987 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -7.230 tors. eta vs tors. theta energy: -4.471 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -107.944543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.944543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.293280 (E_RNA) where: Base-Base interactions energy: -48.401 where: short stacking energy: -26.964 Base-Backbone interact. energy: -0.439 local terms energy: -59.454215 where: bonds (distance) C4'-P energy: -11.280 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -11.832 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: 1.599 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: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -282.234099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.234099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.258329 (E_RNA) where: Base-Base interactions energy: -174.163 where: short stacking energy: -91.459 Base-Backbone interact. energy: -0.081 local terms energy: -108.013583 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -23.224 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: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -287.006273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.006273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.410171 (E_RNA) where: Base-Base interactions energy: -176.648 where: short stacking energy: -104.704 Base-Backbone interact. energy: -0.026 local terms energy: -110.736670 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -29.842 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -280.745488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.745488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.815837 (E_RNA) where: Base-Base interactions energy: -172.906 where: short stacking energy: -82.054 Base-Backbone interact. energy: -0.168 local terms energy: -107.742436 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -25.817 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: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -264.440914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.440914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.440914 (E_RNA) where: Base-Base interactions energy: -166.049 where: short stacking energy: -93.280 Base-Backbone interact. energy: -0.027 local terms energy: -98.364839 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -27.086 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: 5, replica: 6 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -207.633215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.633215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.698599 (E_RNA) where: Base-Base interactions energy: -119.623 where: short stacking energy: -71.646 Base-Backbone interact. energy: -0.229 local terms energy: -87.846713 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -19.682 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -18.061 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: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -161.185007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.185007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.185421 (E_RNA) where: Base-Base interactions energy: -86.994 where: short stacking energy: -56.729 Base-Backbone interact. energy: -0.202 local terms energy: -73.989370 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -5.412 tors. eta vs tors. theta energy: -11.105 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: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -153.800917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.800917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.894526 (E_RNA) where: Base-Base interactions energy: -73.604 where: short stacking energy: -46.579 Base-Backbone interact. energy: -0.197 local terms energy: -80.093820 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -8.887 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: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -152.450050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.450050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.452359 (E_RNA) where: Base-Base interactions energy: -77.723 where: short stacking energy: -49.577 Base-Backbone interact. energy: -0.852 local terms energy: -73.876676 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -8.309 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: 173 Temperature: 1.300000 Total energy: -150.976807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.976807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.992425 (E_RNA) where: Base-Base interactions energy: -79.422 where: short stacking energy: -34.715 Base-Backbone interact. energy: -0.057 local terms energy: -71.514104 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -5.394 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: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -143.674638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.674638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.699060 (E_RNA) where: Base-Base interactions energy: -81.292 where: short stacking energy: -47.723 Base-Backbone interact. energy: 1.941 local terms energy: -64.347758 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -13.491 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -7.492 tors. eta vs tors. theta energy: -10.590 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -297.829067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.829067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.837300 (E_RNA) where: Base-Base interactions energy: -176.640 where: short stacking energy: -100.138 Base-Backbone interact. energy: -0.060 local terms energy: -121.137194 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -31.408 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -282.359224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.359224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.400388 (E_RNA) where: Base-Base interactions energy: -177.363 where: short stacking energy: -99.725 Base-Backbone interact. energy: -0.040 local terms energy: -104.998193 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -27.127 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: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -272.821534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.821534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.821534 (E_RNA) where: Base-Base interactions energy: -165.702 where: short stacking energy: -88.235 Base-Backbone interact. energy: -0.106 local terms energy: -107.014132 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -21.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -262.189212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.189212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.290262 (E_RNA) where: Base-Base interactions energy: -164.645 where: short stacking energy: -96.199 Base-Backbone interact. energy: 3.049 local terms energy: -100.694033 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -27.484 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: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -166.590673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.590673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.657731 (E_RNA) where: Base-Base interactions energy: -87.429 where: short stacking energy: -53.718 Base-Backbone interact. energy: -0.054 local terms energy: -79.174898 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -6.873 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -187.790985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.790985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.824701 (E_RNA) where: Base-Base interactions energy: -108.055 where: short stacking energy: -62.209 Base-Backbone interact. energy: -0.749 local terms energy: -79.020595 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -7.431 tors. eta vs tors. theta energy: -18.295 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: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -163.548250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.548250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.548250 (E_RNA) where: Base-Base interactions energy: -81.332 where: short stacking energy: -57.114 Base-Backbone interact. energy: -0.068 local terms energy: -82.148846 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -13.996 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: 8, replica: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -161.336538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.336538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.450547 (E_RNA) where: Base-Base interactions energy: -83.986 where: short stacking energy: -44.550 Base-Backbone interact. energy: 0.311 local terms energy: -77.775814 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -8.852 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -132.379870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.379870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.426893 (E_RNA) where: Base-Base interactions energy: -70.463 where: short stacking energy: -46.448 Base-Backbone interact. energy: -0.224 local terms energy: -61.740364 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -14.070 flat angles P-C4'-P energy: -6.025 tors. eta vs tors. theta energy: -3.579 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: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -146.969692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.969692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.969692 (E_RNA) where: Base-Base interactions energy: -75.127 where: short stacking energy: -35.869 Base-Backbone interact. energy: -0.163 local terms energy: -71.678990 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -5.822 tors. eta vs tors. theta energy: -5.740 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: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -294.745051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.745051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.745051 (E_RNA) where: Base-Base interactions energy: -186.662 where: short stacking energy: -102.083 Base-Backbone interact. energy: -0.477 local terms energy: -107.605976 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -29.638 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: 2, replica: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -273.096864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.096864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.127250 (E_RNA) where: Base-Base interactions energy: -169.398 where: short stacking energy: -97.086 Base-Backbone interact. energy: -0.253 local terms energy: -103.475639 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -28.115 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -272.347706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.347706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.347706 (E_RNA) where: Base-Base interactions energy: -169.437 where: short stacking energy: -94.114 Base-Backbone interact. energy: -0.165 local terms energy: -102.745442 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -24.977 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: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -263.524226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.524226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.587135 (E_RNA) where: Base-Base interactions energy: -160.340 where: short stacking energy: -90.004 Base-Backbone interact. energy: -0.077 local terms energy: -103.170225 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -30.318 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: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -169.593061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.593061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.629967 (E_RNA) where: Base-Base interactions energy: -83.258 where: short stacking energy: -49.651 Base-Backbone interact. energy: -0.008 local terms energy: -86.363613 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -12.119 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: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -161.520248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.520248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.520248 (E_RNA) where: Base-Base interactions energy: -78.752 where: short stacking energy: -48.357 Base-Backbone interact. energy: -0.126 local terms energy: -82.642006 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -15.983 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: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -160.328208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.328208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.393998 (E_RNA) where: Base-Base interactions energy: -93.742 where: short stacking energy: -44.846 Base-Backbone interact. energy: -0.401 local terms energy: -66.250147 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -11.837 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -9.831 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: 175 Temperature: 1.250000 Total energy: -148.042115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.042115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.327487 (E_RNA) where: Base-Base interactions energy: -79.328 where: short stacking energy: -45.620 Base-Backbone interact. energy: -0.990 local terms energy: -68.009284 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -3.151 tors. eta vs tors. theta energy: -8.292 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -147.287429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.287429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.436301 (E_RNA) where: Base-Base interactions energy: -75.211 where: short stacking energy: -46.826 Base-Backbone interact. energy: -0.265 local terms energy: -71.960502 where: bonds (distance) C4'-P energy: -12.137 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -8.980 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -137.735742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.735742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.910924 (E_RNA) where: Base-Base interactions energy: -74.432 where: short stacking energy: -38.285 Base-Backbone interact. energy: -0.276 local terms energy: -63.202918 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -1.112 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -290.542538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.542538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.576162 (E_RNA) where: Base-Base interactions energy: -176.799 where: short stacking energy: -100.637 Base-Backbone interact. energy: -0.003 local terms energy: -113.773492 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -32.042 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: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -281.215213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.215213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.225925 (E_RNA) where: Base-Base interactions energy: -169.659 where: short stacking energy: -87.911 Base-Backbone interact. energy: -0.201 local terms energy: -111.365812 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -31.091 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -284.938427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.938427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.950381 (E_RNA) where: Base-Base interactions energy: -183.516 where: short stacking energy: -107.232 Base-Backbone interact. energy: -0.037 local terms energy: -101.396746 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -32.600 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: 176 Temperature: 1.050000 Total energy: -257.050728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.050728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.081119 (E_RNA) where: Base-Base interactions energy: -162.324 where: short stacking energy: -87.221 Base-Backbone interact. energy: 0.379 local terms energy: -95.136381 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -25.756 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: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -158.984025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.984025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.984025 (E_RNA) where: Base-Base interactions energy: -73.956 where: short stacking energy: -49.297 Base-Backbone interact. energy: -0.170 local terms energy: -84.857975 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -10.319 Dist. restrs. and SS energy: 0.000 (S_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: 176 Temperature: 1.150000 Total energy: -160.040915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.040915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.095521 (E_RNA) where: Base-Base interactions energy: -75.129 where: short stacking energy: -45.610 Base-Backbone interact. energy: -0.223 local terms energy: -84.743088 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -7.770 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: 176 Temperature: 1.200000 Total energy: -169.893036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.893036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.895249 (E_RNA) where: Base-Base interactions energy: -90.452 where: short stacking energy: -53.544 Base-Backbone interact. energy: -0.237 local terms energy: -79.206053 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -13.925 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -6.822 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -166.441078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.441078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.532340 (E_RNA) where: Base-Base interactions energy: -92.974 where: short stacking energy: -57.850 Base-Backbone interact. energy: -0.045 local terms energy: -73.513308 where: bonds (distance) C4'-P energy: -6.544 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -16.500 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -153.084125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.084125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.084125 (E_RNA) where: Base-Base interactions energy: -77.493 where: short stacking energy: -41.893 Base-Backbone interact. energy: -0.419 local terms energy: -75.172610 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -14.196 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -12.398 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: 10, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -126.874355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.874355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.876143 (E_RNA) where: Base-Base interactions energy: -69.605 where: short stacking energy: -38.033 Base-Backbone interact. energy: -0.214 local terms energy: -57.057761 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -12.330 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: 3.627 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: 177 Temperature: 0.900000 Total energy: -290.109803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.109803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.151278 (E_RNA) where: Base-Base interactions energy: -182.763 where: short stacking energy: -104.032 Base-Backbone interact. energy: -0.081 local terms energy: -107.307308 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -27.424 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: 177 Temperature: 0.950000 Total energy: -281.092665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.092665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.231470 (E_RNA) where: Base-Base interactions energy: -166.527 where: short stacking energy: -93.607 Base-Backbone interact. energy: -0.038 local terms energy: -114.666574 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -27.109 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -277.791965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.791965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.988072 (E_RNA) where: Base-Base interactions energy: -176.765 where: short stacking energy: -93.407 Base-Backbone interact. energy: 0.091 local terms energy: -101.314782 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -23.938 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: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -274.667593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.667593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.370396 (E_RNA) where: Base-Base interactions energy: -173.811 where: short stacking energy: -96.976 Base-Backbone interact. energy: -0.014 local terms energy: -101.544961 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -27.468 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: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -163.919782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.919782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.185981 (E_RNA) where: Base-Base interactions energy: -95.841 where: short stacking energy: -67.519 Base-Backbone interact. energy: -0.317 local terms energy: -68.027600 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -6.874 tors. eta vs tors. theta energy: -13.513 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: 6, replica: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -173.717556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.717556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.719727 (E_RNA) where: Base-Base interactions energy: -99.233 where: short stacking energy: -62.226 Base-Backbone interact. energy: -0.200 local terms energy: -74.287367 where: bonds (distance) C4'-P energy: -12.853 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -18.256 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: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -165.925514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.925514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.925514 (E_RNA) where: Base-Base interactions energy: -84.329 where: short stacking energy: -51.771 Base-Backbone interact. energy: -0.481 local terms energy: -81.115378 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -14.405 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: 8, replica: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -153.271564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.271564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.326281 (E_RNA) where: Base-Base interactions energy: -76.723 where: short stacking energy: -47.705 Base-Backbone interact. energy: -0.201 local terms energy: -76.401338 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -12.896 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -9.514 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -149.080661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.080661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.229240 (E_RNA) where: Base-Base interactions energy: -76.901 where: short stacking energy: -48.965 Base-Backbone interact. energy: -0.464 local terms energy: -71.864680 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -14.830 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -8.147 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -140.346227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.346227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.364947 (E_RNA) where: Base-Base interactions energy: -66.499 where: short stacking energy: -35.944 Base-Backbone interact. energy: -0.497 local terms energy: -73.368706 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: 3.173 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: 178 Temperature: 0.900000 Total energy: -295.217288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.217288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.251794 (E_RNA) where: Base-Base interactions energy: -181.674 where: short stacking energy: -101.359 Base-Backbone interact. energy: -0.069 local terms energy: -113.509317 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -31.023 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: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -284.477050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.477050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.559184 (E_RNA) where: Base-Base interactions energy: -177.799 where: short stacking energy: -102.873 Base-Backbone interact. energy: -0.025 local terms energy: -106.735164 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -30.972 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -276.488119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.488119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.488119 (E_RNA) where: Base-Base interactions energy: -168.945 where: short stacking energy: -98.984 Base-Backbone interact. energy: -0.035 local terms energy: -107.508314 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -31.011 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -265.700796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.700796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.749483 (E_RNA) where: Base-Base interactions energy: -166.070 where: short stacking energy: -96.135 Base-Backbone interact. energy: 1.174 local terms energy: -100.853257 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -26.436 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -201.626810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.626810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.635969 (E_RNA) where: Base-Base interactions energy: -113.497 where: short stacking energy: -70.296 Base-Backbone interact. energy: -0.368 local terms energy: -87.770180 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -15.099 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: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -188.478373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.478373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.533165 (E_RNA) where: Base-Base interactions energy: -101.437 where: short stacking energy: -70.912 Base-Backbone interact. energy: -0.188 local terms energy: -86.907574 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -18.864 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: 178 Temperature: 1.200000 Total energy: -162.991057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.991057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.991057 (E_RNA) where: Base-Base interactions energy: -83.931 where: short stacking energy: -47.441 Base-Backbone interact. energy: -0.351 local terms energy: -78.709599 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -9.149 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: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -156.086932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.086932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.086932 (E_RNA) where: Base-Base interactions energy: -96.675 where: short stacking energy: -65.865 Base-Backbone interact. energy: -0.302 local terms energy: -59.109602 where: bonds (distance) C4'-P energy: -13.755 bonds (distance) P-C4' energy: -10.282 flat angles C4'-P-C4' energy: -9.928 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -15.306 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: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -143.041184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.041184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.201562 (E_RNA) where: Base-Base interactions energy: -76.738 where: short stacking energy: -58.696 Base-Backbone interact. energy: -0.220 local terms energy: -66.243349 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -13.381 flat angles C4'-P-C4' energy: -14.641 flat angles P-C4'-P energy: -7.085 tors. eta vs tors. theta energy: -13.154 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: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -123.501939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.501939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.506395 (E_RNA) where: Base-Base interactions energy: -64.063 where: short stacking energy: -34.079 Base-Backbone interact. energy: -0.223 local terms energy: -59.220678 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -12.243 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: 0.326 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: 179 Temperature: 0.900000 Total energy: -293.977918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.977918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.004069 (E_RNA) where: Base-Base interactions energy: -184.895 where: short stacking energy: -100.207 Base-Backbone interact. energy: -0.106 local terms energy: -109.002635 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -30.164 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -287.925657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.925657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.930086 (E_RNA) where: Base-Base interactions energy: -173.994 where: short stacking energy: -103.922 Base-Backbone interact. energy: -0.023 local terms energy: -113.913715 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -31.183 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: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -276.006668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.006668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.060833 (E_RNA) where: Base-Base interactions energy: -174.104 where: short stacking energy: -92.122 Base-Backbone interact. energy: -0.018 local terms energy: -101.939179 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -23.416 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: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -262.074835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.074835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.314940 (E_RNA) where: Base-Base interactions energy: -161.974 where: short stacking energy: -89.419 Base-Backbone interact. energy: -0.539 local terms energy: -99.802426 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -24.456 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -187.155028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.155028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.155028 (E_RNA) where: Base-Base interactions energy: -97.807 where: short stacking energy: -55.829 Base-Backbone interact. energy: 1.393 local terms energy: -90.740951 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -12.473 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: 6, replica: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -155.135378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.135378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.155564 (E_RNA) where: Base-Base interactions energy: -81.515 where: short stacking energy: -56.501 Base-Backbone interact. energy: -0.167 local terms energy: -73.473088 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -4.034 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -153.242954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.242954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.251648 (E_RNA) where: Base-Base interactions energy: -82.304 where: short stacking energy: -47.033 Base-Backbone interact. energy: -0.671 local terms energy: -70.276814 where: bonds (distance) C4'-P energy: -13.479 bonds (distance) P-C4' energy: -10.892 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -9.736 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: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -159.197913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.197913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.197913 (E_RNA) where: Base-Base interactions energy: -82.626 where: short stacking energy: -52.478 Base-Backbone interact. energy: -0.816 local terms energy: -75.755501 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -5.582 tors. eta vs tors. theta energy: -9.249 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: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -155.416389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.416389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.416389 (E_RNA) where: Base-Base interactions energy: -86.410 where: short stacking energy: -49.251 Base-Backbone interact. energy: -0.298 local terms energy: -68.708259 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -13.214 flat angles P-C4'-P energy: -8.092 tors. eta vs tors. theta energy: -10.853 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: 10, replica: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -136.450377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.450377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.507865 (E_RNA) where: Base-Base interactions energy: -64.744 where: short stacking energy: -40.167 Base-Backbone interact. energy: -0.529 local terms energy: -71.234481 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: 0.368 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: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -296.373373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.373373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.373373 (E_RNA) where: Base-Base interactions energy: -191.633 where: short stacking energy: -107.628 Base-Backbone interact. energy: -0.003 local terms energy: -104.737908 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -29.446 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: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -271.201003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.201003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.261506 (E_RNA) where: Base-Base interactions energy: -163.051 where: short stacking energy: -85.148 Base-Backbone interact. energy: -0.181 local terms energy: -108.029417 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -22.622 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: 3, replica: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -262.305028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.305028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.340240 (E_RNA) where: Base-Base interactions energy: -164.535 where: short stacking energy: -88.665 Base-Backbone interact. energy: -0.163 local terms energy: -97.641817 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -23.054 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: 180 Temperature: 1.050000 Total energy: -260.805297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.805297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.810570 (E_RNA) where: Base-Base interactions energy: -162.515 where: short stacking energy: -90.978 Base-Backbone interact. energy: -0.145 local terms energy: -98.149955 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -20.890 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -192.843308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.843308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.843308 (E_RNA) where: Base-Base interactions energy: -100.322 where: short stacking energy: -61.715 Base-Backbone interact. energy: -0.493 local terms energy: -92.028407 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -14.731 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: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -158.307312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.307312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.347696 (E_RNA) where: Base-Base interactions energy: -81.098 where: short stacking energy: -53.575 Base-Backbone interact. energy: -0.096 local terms energy: -77.153583 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -14.701 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -6.071 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: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -164.941263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.941263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.942520 (E_RNA) where: Base-Base interactions energy: -100.569 where: short stacking energy: -44.143 Base-Backbone interact. energy: 0.574 local terms energy: -64.947583 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -16.083 flat angles P-C4'-P energy: -4.609 tors. eta vs tors. theta energy: -6.340 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: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -148.888722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.888722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.888722 (E_RNA) where: Base-Base interactions energy: -71.298 where: short stacking energy: -43.838 Base-Backbone interact. energy: -0.017 local terms energy: -77.573188 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -4.981 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: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -132.762990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.762990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.849686 (E_RNA) where: Base-Base interactions energy: -71.301 where: short stacking energy: -38.315 Base-Backbone interact. energy: -0.581 local terms energy: -60.967247 where: bonds (distance) C4'-P energy: -13.200 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: 0.403 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -146.708969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.708969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.915772 (E_RNA) where: Base-Base interactions energy: -79.911 where: short stacking energy: -37.591 Base-Backbone interact. energy: -0.615 local terms energy: -66.389810 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -2.334 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: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -293.421177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.421177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.464677 (E_RNA) where: Base-Base interactions energy: -184.362 where: short stacking energy: -109.088 Base-Backbone interact. energy: -0.005 local terms energy: -109.098071 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -30.652 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -282.897096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.897096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.897096 (E_RNA) where: Base-Base interactions energy: -180.889 where: short stacking energy: -105.927 Base-Backbone interact. energy: -0.074 local terms energy: -101.933890 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -33.952 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: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -283.407035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.407035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.484831 (E_RNA) where: Base-Base interactions energy: -182.031 where: short stacking energy: -97.892 Base-Backbone interact. energy: -0.163 local terms energy: -101.291098 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -26.300 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: 181 Temperature: 1.050000 Total energy: -264.161330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.161330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.161330 (E_RNA) where: Base-Base interactions energy: -168.532 where: short stacking energy: -86.455 Base-Backbone interact. energy: -0.013 local terms energy: -95.615589 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -22.520 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: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -171.826201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.826201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.877366 (E_RNA) where: Base-Base interactions energy: -99.831 where: short stacking energy: -46.365 Base-Backbone interact. energy: -0.298 local terms energy: -71.748693 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -14.175 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -9.057 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -174.524252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.524252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.602858 (E_RNA) where: Base-Base interactions energy: -93.979 where: short stacking energy: -57.737 Base-Backbone interact. energy: 0.028 local terms energy: -80.652233 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -10.946 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: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -167.060972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.060972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.060972 (E_RNA) where: Base-Base interactions energy: -89.204 where: short stacking energy: -44.985 Base-Backbone interact. energy: -0.352 local terms energy: -77.504609 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -12.120 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: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -170.547935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.547935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.560108 (E_RNA) where: Base-Base interactions energy: -86.225 where: short stacking energy: -51.011 Base-Backbone interact. energy: -0.045 local terms energy: -84.290777 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -8.992 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -162.281228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.281228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.281228 (E_RNA) where: Base-Base interactions energy: -91.293 where: short stacking energy: -51.978 Base-Backbone interact. energy: -0.008 local terms energy: -70.979457 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -9.357 flat angles C4'-P-C4' energy: -14.456 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -13.682 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: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -143.332642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.332642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.332642 (E_RNA) where: Base-Base interactions energy: -68.473 where: short stacking energy: -37.972 Base-Backbone interact. energy: -0.143 local terms energy: -74.716023 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -4.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -301.045511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.045511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.045511 (E_RNA) where: Base-Base interactions energy: -189.756 where: short stacking energy: -108.760 Base-Backbone interact. energy: 0.928 local terms energy: -112.217556 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -33.655 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: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -272.713932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.713932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.768342 (E_RNA) where: Base-Base interactions energy: -167.275 where: short stacking energy: -90.624 Base-Backbone interact. energy: -0.015 local terms energy: -105.478405 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -31.207 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -275.238098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.238098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.261899 (E_RNA) where: Base-Base interactions energy: -174.211 where: short stacking energy: -81.549 Base-Backbone interact. energy: -0.120 local terms energy: -100.930936 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -24.981 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: 182 Temperature: 1.050000 Total energy: -257.288417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.288417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.288417 (E_RNA) where: Base-Base interactions energy: -150.756 where: short stacking energy: -80.427 Base-Backbone interact. energy: -0.006 local terms energy: -106.526352 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -27.209 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: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -197.870779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.870779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.879554 (E_RNA) where: Base-Base interactions energy: -108.133 where: short stacking energy: -64.277 Base-Backbone interact. energy: -0.403 local terms energy: -89.343667 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -19.233 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: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -157.971751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.971751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.971751 (E_RNA) where: Base-Base interactions energy: -72.220 where: short stacking energy: -47.607 Base-Backbone interact. energy: 0.183 local terms energy: -85.934368 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -13.726 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: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -165.164345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.164345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.164345 (E_RNA) where: Base-Base interactions energy: -82.607 where: short stacking energy: -45.469 Base-Backbone interact. energy: -0.208 local terms energy: -82.348578 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -12.025 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: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -178.581542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.581542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.604776 (E_RNA) where: Base-Base interactions energy: -99.869 where: short stacking energy: -60.934 Base-Backbone interact. energy: -0.668 local terms energy: -78.067594 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -8.629 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: 9, replica: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -133.571265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.571265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.667948 (E_RNA) where: Base-Base interactions energy: -67.368 where: short stacking energy: -38.942 Base-Backbone interact. energy: -0.719 local terms energy: -65.580739 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -15.341 flat angles P-C4'-P energy: -5.562 tors. eta vs tors. theta energy: -2.626 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: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -145.527579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.527579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.527579 (E_RNA) where: Base-Base interactions energy: -82.934 where: short stacking energy: -44.842 Base-Backbone interact. energy: -0.083 local terms energy: -62.510459 where: bonds (distance) C4'-P energy: -12.526 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -12.044 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -7.253 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: 1, replica: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -303.682075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.682075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.720075 (E_RNA) where: Base-Base interactions energy: -189.021 where: short stacking energy: -108.607 Base-Backbone interact. energy: -0.003 local terms energy: -114.696555 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -30.055 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: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -277.432574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.432574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.450706 (E_RNA) where: Base-Base interactions energy: -175.767 where: short stacking energy: -94.274 Base-Backbone interact. energy: -0.005 local terms energy: -101.678433 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -27.488 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -287.240584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.240584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.344345 (E_RNA) where: Base-Base interactions energy: -179.766 where: short stacking energy: -97.595 Base-Backbone interact. energy: -0.018 local terms energy: -107.559853 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -31.641 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: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -261.730966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.730966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.879921 (E_RNA) where: Base-Base interactions energy: -157.019 where: short stacking energy: -79.413 Base-Backbone interact. energy: -0.077 local terms energy: -104.783437 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -26.026 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -211.016303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.016303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.037179 (E_RNA) where: Base-Base interactions energy: -119.516 where: short stacking energy: -62.816 Base-Backbone interact. energy: -0.347 local terms energy: -91.173878 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -20.189 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: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -180.169577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.169577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.169577 (E_RNA) where: Base-Base interactions energy: -100.976 where: short stacking energy: -54.667 Base-Backbone interact. energy: -0.865 local terms energy: -78.328552 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -14.971 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: -11.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -175.677248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.677248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.679062 (E_RNA) where: Base-Base interactions energy: -90.970 where: short stacking energy: -50.133 Base-Backbone interact. energy: -0.224 local terms energy: -84.484795 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -9.545 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: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -146.145884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.145884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.169028 (E_RNA) where: Base-Base interactions energy: -77.102 where: short stacking energy: -47.438 Base-Backbone interact. energy: -0.996 local terms energy: -68.070925 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -13.978 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -8.422 tors. eta vs tors. theta energy: -4.871 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: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -178.031118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.031118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.180954 (E_RNA) where: Base-Base interactions energy: -106.138 where: short stacking energy: -51.723 Base-Backbone interact. energy: -0.337 local terms energy: -71.705644 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -8.561 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: 10, replica: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -134.576734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.576734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.576734 (E_RNA) where: Base-Base interactions energy: -72.257 where: short stacking energy: -44.789 Base-Backbone interact. energy: -0.140 local terms energy: -62.180114 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -15.003 flat angles P-C4'-P energy: -6.264 tors. eta vs tors. theta energy: -5.475 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: 1, replica: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -294.658184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.658184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.659630 (E_RNA) where: Base-Base interactions energy: -180.785 where: short stacking energy: -101.401 Base-Backbone interact. energy: -0.007 local terms energy: -113.867495 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -31.307 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: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -290.981170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.981170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.017687 (E_RNA) where: Base-Base interactions energy: -178.599 where: short stacking energy: -99.374 Base-Backbone interact. energy: -0.013 local terms energy: -112.405784 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -30.761 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: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -287.025163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.025163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.025163 (E_RNA) where: Base-Base interactions energy: -170.637 where: short stacking energy: -93.069 Base-Backbone interact. energy: -0.186 local terms energy: -116.202161 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -30.115 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: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -275.282056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.282056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.282056 (E_RNA) where: Base-Base interactions energy: -174.722 where: short stacking energy: -95.610 Base-Backbone interact. energy: -0.318 local terms energy: -100.242515 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -29.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -200.457182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.457182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.257893 (E_RNA) where: Base-Base interactions energy: -105.013 where: short stacking energy: -50.393 Base-Backbone interact. energy: -0.272 local terms energy: -95.972537 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -11.064 Dist. restrs. and SS energy: 0.801 (S_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: 184 Temperature: 1.150000 Total energy: -184.925961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.925961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.981145 (E_RNA) where: Base-Base interactions energy: -102.650 where: short stacking energy: -58.621 Base-Backbone interact. energy: -0.300 local terms energy: -82.031164 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -11.216 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: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -182.227781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.227781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.253123 (E_RNA) where: Base-Base interactions energy: -95.206 where: short stacking energy: -56.531 Base-Backbone interact. energy: -0.222 local terms energy: -86.824632 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -10.224 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: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -149.429659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.429659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.429659 (E_RNA) where: Base-Base interactions energy: -78.929 where: short stacking energy: -33.256 Base-Backbone interact. energy: 0.007 local terms energy: -70.507453 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -1.666 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: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -145.394493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.394493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.488896 (E_RNA) where: Base-Base interactions energy: -85.237 where: short stacking energy: -40.407 Base-Backbone interact. energy: 0.112 local terms energy: -60.364207 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -13.529 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -2.467 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -139.963157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.963157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.102439 (E_RNA) where: Base-Base interactions energy: -68.462 where: short stacking energy: -37.851 Base-Backbone interact. energy: -0.025 local terms energy: -71.614650 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -2.273 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: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -299.961355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.961355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.172935 (E_RNA) where: Base-Base interactions energy: -186.105 where: short stacking energy: -99.328 Base-Backbone interact. energy: -0.053 local terms energy: -114.015700 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -28.230 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: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -281.078493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.078493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.085049 (E_RNA) where: Base-Base interactions energy: -174.181 where: short stacking energy: -100.487 Base-Backbone interact. energy: -0.009 local terms energy: -106.895667 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -31.603 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: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -277.673199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.673199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.780435 (E_RNA) where: Base-Base interactions energy: -170.570 where: short stacking energy: -90.620 Base-Backbone interact. energy: 0.086 local terms energy: -107.297378 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -27.837 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: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -264.715671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.715671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.715671 (E_RNA) where: Base-Base interactions energy: -164.513 where: short stacking energy: -92.552 Base-Backbone interact. energy: -0.066 local terms energy: -100.136694 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -29.014 Dist. restrs. and SS energy: 0.000 (S_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: 185 Temperature: 1.100000 Total energy: -211.654798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.654798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.654798 (E_RNA) where: Base-Base interactions energy: -121.774 where: short stacking energy: -62.806 Base-Backbone interact. energy: -0.788 local terms energy: -89.092065 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -14.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -190.293141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.293141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.378957 (E_RNA) where: Base-Base interactions energy: -111.368 where: short stacking energy: -67.297 Base-Backbone interact. energy: -0.017 local terms energy: -78.993912 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -11.266 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -17.452 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: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -174.868499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.868499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.908607 (E_RNA) where: Base-Base interactions energy: -96.697 where: short stacking energy: -57.611 Base-Backbone interact. energy: -0.160 local terms energy: -78.052123 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -9.634 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: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -159.310619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.310619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.310619 (E_RNA) where: Base-Base interactions energy: -76.184 where: short stacking energy: -45.907 Base-Backbone interact. energy: -1.018 local terms energy: -82.109032 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -7.868 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: 185 Temperature: 1.300000 Total energy: -149.235916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.235916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.262741 (E_RNA) where: Base-Base interactions energy: -71.507 where: short stacking energy: -41.080 Base-Backbone interact. energy: -0.432 local terms energy: -77.323170 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -6.024 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -133.441530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.441530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.498544 (E_RNA) where: Base-Base interactions energy: -65.049 where: short stacking energy: -37.847 Base-Backbone interact. energy: -0.498 local terms energy: -67.950936 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -1.500 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: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -292.917633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.917633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.936820 (E_RNA) where: Base-Base interactions energy: -185.349 where: short stacking energy: -94.463 Base-Backbone interact. energy: -0.273 local terms energy: -107.315072 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -29.806 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: 186 Temperature: 0.950000 Total energy: -275.820600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.820600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.824653 (E_RNA) where: Base-Base interactions energy: -169.664 where: short stacking energy: -92.924 Base-Backbone interact. energy: -0.135 local terms energy: -106.025990 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -28.296 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: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -259.541008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.541008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.541008 (E_RNA) where: Base-Base interactions energy: -157.867 where: short stacking energy: -84.660 Base-Backbone interact. energy: -0.396 local terms energy: -101.277958 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -28.161 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: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -283.150708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.150708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.150708 (E_RNA) where: Base-Base interactions energy: -175.743 where: short stacking energy: -95.933 Base-Backbone interact. energy: -0.013 local terms energy: -107.394799 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -30.393 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: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -208.881803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.881803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.881803 (E_RNA) where: Base-Base interactions energy: -122.794 where: short stacking energy: -54.902 Base-Backbone interact. energy: -0.520 local terms energy: -85.567097 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -8.575 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: 6, replica: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -228.771680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.771680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.934300 (E_RNA) where: Base-Base interactions energy: -140.207 where: short stacking energy: -62.668 Base-Backbone interact. energy: -0.064 local terms energy: -88.663446 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -16.540 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: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -144.200178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.200178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.200178 (E_RNA) where: Base-Base interactions energy: -70.839 where: short stacking energy: -38.220 Base-Backbone interact. energy: 0.430 local terms energy: -73.791750 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -2.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -155.277053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.277053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.277053 (E_RNA) where: Base-Base interactions energy: -80.762 where: short stacking energy: -42.428 Base-Backbone interact. energy: -0.197 local terms energy: -74.317838 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -8.378 tors. eta vs tors. theta energy: -9.015 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: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -155.456245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.456245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.578899 (E_RNA) where: Base-Base interactions energy: -90.716 where: short stacking energy: -51.780 Base-Backbone interact. energy: -0.580 local terms energy: -64.283094 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -6.924 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -6.768 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -144.428365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.428365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.013864 (E_RNA) where: Base-Base interactions energy: -75.730 where: short stacking energy: -47.250 Base-Backbone interact. energy: -0.197 local terms energy: -69.087150 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -9.356 Dist. restrs. and SS energy: 0.585 (S_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: 187 Temperature: 0.900000 Total energy: -281.003490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.003490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.149940 (E_RNA) where: Base-Base interactions energy: -177.381 where: short stacking energy: -99.958 Base-Backbone interact. energy: -0.105 local terms energy: -103.664512 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -25.450 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: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -275.702977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.702977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.889907 (E_RNA) where: Base-Base interactions energy: -167.370 where: short stacking energy: -91.573 Base-Backbone interact. energy: -0.008 local terms energy: -108.511854 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -27.720 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: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -273.844932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.844932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.070889 (E_RNA) where: Base-Base interactions energy: -170.690 where: short stacking energy: -87.309 Base-Backbone interact. energy: -0.066 local terms energy: -103.315448 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -29.038 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: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -273.399212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.399212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.481124 (E_RNA) where: Base-Base interactions energy: -185.740 where: short stacking energy: -93.824 Base-Backbone interact. energy: -0.239 local terms energy: -87.502127 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -5.791 tors. eta vs tors. theta energy: -26.554 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: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -207.149791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.149791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.149791 (E_RNA) where: Base-Base interactions energy: -128.201 where: short stacking energy: -74.316 Base-Backbone interact. energy: -1.796 local terms energy: -77.153086 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -14.996 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -14.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -221.152439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.152439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.152439 (E_RNA) where: Base-Base interactions energy: -126.398 where: short stacking energy: -62.103 Base-Backbone interact. energy: 1.051 local terms energy: -95.806329 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -21.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -149.488188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.488188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.488188 (E_RNA) where: Base-Base interactions energy: -83.885 where: short stacking energy: -48.383 Base-Backbone interact. energy: 1.223 local terms energy: -66.826687 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -4.077 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: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -163.767308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.767308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.835730 (E_RNA) where: Base-Base interactions energy: -90.978 where: short stacking energy: -55.436 Base-Backbone interact. energy: -0.109 local terms energy: -72.749089 where: bonds (distance) C4'-P energy: -12.567 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -11.128 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -145.991090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.991090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.105833 (E_RNA) where: Base-Base interactions energy: -79.511 where: short stacking energy: -48.112 Base-Backbone interact. energy: -0.321 local terms energy: -66.273244 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -14.974 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -7.488 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: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -141.140067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.140067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.461791 (E_RNA) where: Base-Base interactions energy: -83.538 where: short stacking energy: -55.995 Base-Backbone interact. energy: 0.073 local terms energy: -57.996459 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -12.202 flat angles P-C4'-P energy: -1.194 tors. eta vs tors. theta energy: -4.491 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: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -293.952946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.952946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.142403 (E_RNA) where: Base-Base interactions energy: -186.543 where: short stacking energy: -102.602 Base-Backbone interact. energy: -0.038 local terms energy: -107.561831 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -29.970 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: 2, replica: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -277.130754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.130754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.160857 (E_RNA) where: Base-Base interactions energy: -168.099 where: short stacking energy: -89.468 Base-Backbone interact. energy: -0.236 local terms energy: -108.826704 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -26.484 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: 188 Temperature: 1.000000 Total energy: -270.085128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.085128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.100087 (E_RNA) where: Base-Base interactions energy: -160.839 where: short stacking energy: -89.485 Base-Backbone interact. energy: -0.047 local terms energy: -109.213772 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -25.918 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: 188 Temperature: 1.050000 Total energy: -258.439797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.439797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.462187 (E_RNA) where: Base-Base interactions energy: -153.586 where: short stacking energy: -85.156 Base-Backbone interact. energy: -0.066 local terms energy: -104.810692 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -22.894 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: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -261.454187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.454187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.454187 (E_RNA) where: Base-Base interactions energy: -165.169 where: short stacking energy: -85.506 Base-Backbone interact. energy: -0.082 local terms energy: -96.203497 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -20.841 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: 188 Temperature: 1.150000 Total energy: -179.276531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.276531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.276713 (E_RNA) where: Base-Base interactions energy: -101.055 where: short stacking energy: -50.619 Base-Backbone interact. energy: -0.218 local terms energy: -78.003587 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: -11.694 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: 7, replica: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -181.245410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.245410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.657130 (E_RNA) where: Base-Base interactions energy: -101.973 where: short stacking energy: -58.695 Base-Backbone interact. energy: -0.175 local terms energy: -79.508733 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -12.619 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -6.845 tors. eta vs tors. theta energy: -16.980 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -175.788490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.788490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.982449 (E_RNA) where: Base-Base interactions energy: -96.520 where: short stacking energy: -61.575 Base-Backbone interact. energy: 0.094 local terms energy: -79.556899 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -6.542 tors. eta vs tors. theta energy: -7.879 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: 188 Temperature: 1.300000 Total energy: -139.419243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.419243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.497372 (E_RNA) where: Base-Base interactions energy: -74.630 where: short stacking energy: -41.440 Base-Backbone interact. energy: -0.503 local terms energy: -64.364382 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -7.489 tors. eta vs tors. theta energy: -3.592 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -138.377005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.377005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.377005 (E_RNA) where: Base-Base interactions energy: -74.137 where: short stacking energy: -42.031 Base-Backbone interact. energy: 1.119 local terms energy: -65.358359 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -13.070 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -7.337 tors. eta vs tors. theta energy: -3.210 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: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -285.864989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.864989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.921590 (E_RNA) where: Base-Base interactions energy: -169.279 where: short stacking energy: -94.460 Base-Backbone interact. energy: -0.094 local terms energy: -116.549527 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -26.635 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: 189 Temperature: 0.950000 Total energy: -288.892265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.892265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.892265 (E_RNA) where: Base-Base interactions energy: -179.868 where: short stacking energy: -106.497 Base-Backbone interact. energy: -0.021 local terms energy: -109.003757 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -31.301 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: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -279.508690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.508690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.517090 (E_RNA) where: Base-Base interactions energy: -172.967 where: short stacking energy: -96.960 Base-Backbone interact. energy: -0.243 local terms energy: -106.307431 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -30.053 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: 189 Temperature: 1.050000 Total energy: -259.830396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.830396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.830396 (E_RNA) where: Base-Base interactions energy: -166.172 where: short stacking energy: -90.087 Base-Backbone interact. energy: -0.275 local terms energy: -93.383184 where: bonds (distance) C4'-P energy: -12.004 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -23.801 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: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -251.268995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.268995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.268995 (E_RNA) where: Base-Base interactions energy: -150.416 where: short stacking energy: -77.480 Base-Backbone interact. energy: -0.082 local terms energy: -100.771651 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -22.229 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: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -169.737996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.737996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.737996 (E_RNA) where: Base-Base interactions energy: -88.369 where: short stacking energy: -60.564 Base-Backbone interact. energy: -0.562 local terms energy: -80.806712 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: -14.681 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: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -167.775409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.775409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.775409 (E_RNA) where: Base-Base interactions energy: -88.316 where: short stacking energy: -52.127 Base-Backbone interact. energy: 0.016 local terms energy: -79.475881 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -10.418 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: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -160.894103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.894103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.894103 (E_RNA) where: Base-Base interactions energy: -87.084 where: short stacking energy: -49.728 Base-Backbone interact. energy: 0.608 local terms energy: -74.417276 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -17.550 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -8.817 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: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -142.985745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.985745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.988935 (E_RNA) where: Base-Base interactions energy: -68.162 where: short stacking energy: -42.564 Base-Backbone interact. energy: 1.106 local terms energy: -75.933132 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -5.733 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: 189 Temperature: 1.350000 Total energy: -152.084487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.084487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.084487 (E_RNA) where: Base-Base interactions energy: -89.467 where: short stacking energy: -40.162 Base-Backbone interact. energy: -0.369 local terms energy: -62.247854 where: bonds (distance) C4'-P energy: -12.444 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -10.529 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -4.927 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: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -283.785004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.785004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.785004 (E_RNA) where: Base-Base interactions energy: -173.739 where: short stacking energy: -100.366 Base-Backbone interact. energy: -0.029 local terms energy: -110.017405 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -29.015 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: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -282.201693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.201693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.270360 (E_RNA) where: Base-Base interactions energy: -175.438 where: short stacking energy: -96.261 Base-Backbone interact. energy: -0.122 local terms energy: -106.710203 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -26.807 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: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -286.548296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.548296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.564139 (E_RNA) where: Base-Base interactions energy: -180.311 where: short stacking energy: -100.926 Base-Backbone interact. energy: -0.004 local terms energy: -106.249630 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -32.179 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -284.928864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.928864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.953430 (E_RNA) where: Base-Base interactions energy: -174.498 where: short stacking energy: -99.457 Base-Backbone interact. energy: 0.206 local terms energy: -110.661291 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -29.288 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: 190 Temperature: 1.100000 Total energy: -262.377288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.377288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.574306 (E_RNA) where: Base-Base interactions energy: -165.323 where: short stacking energy: -91.431 Base-Backbone interact. energy: -0.168 local terms energy: -97.083544 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -24.458 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -163.327927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.327927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.353258 (E_RNA) where: Base-Base interactions energy: -80.127 where: short stacking energy: -51.795 Base-Backbone interact. energy: -0.593 local terms energy: -82.633239 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -5.224 tors. eta vs tors. theta energy: -12.240 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: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -157.891959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.891959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.891959 (E_RNA) where: Base-Base interactions energy: -81.369 where: short stacking energy: -53.925 Base-Backbone interact. energy: 1.432 local terms energy: -77.954930 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -10.608 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: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -149.867186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.867186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.867186 (E_RNA) where: Base-Base interactions energy: -84.448 where: short stacking energy: -57.266 Base-Backbone interact. energy: -0.626 local terms energy: -64.793493 where: bonds (distance) C4'-P energy: -9.241 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -8.672 tors. eta vs tors. theta energy: -10.495 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: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -161.460229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.460229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.508866 (E_RNA) where: Base-Base interactions energy: -85.659 where: short stacking energy: -39.350 Base-Backbone interact. energy: -0.199 local terms energy: -75.651801 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -0.227 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: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -138.481555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.481555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.481674 (E_RNA) where: Base-Base interactions energy: -67.014 where: short stacking energy: -32.421 Base-Backbone interact. energy: -0.122 local terms energy: -71.345338 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -4.769 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: 1, replica: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -289.323736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.323736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.323736 (E_RNA) where: Base-Base interactions energy: -182.213 where: short stacking energy: -100.962 Base-Backbone interact. energy: -0.002 local terms energy: -107.108872 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -27.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -283.805055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.805055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.805055 (E_RNA) where: Base-Base interactions energy: -174.587 where: short stacking energy: -97.148 Base-Backbone interact. energy: -0.105 local terms energy: -109.113074 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -26.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -269.331649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.331649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.442448 (E_RNA) where: Base-Base interactions energy: -170.889 where: short stacking energy: -103.439 Base-Backbone interact. energy: 0.768 local terms energy: -99.320920 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -23.034 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: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -258.045526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.045526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.742483 (E_RNA) where: Base-Base interactions energy: -164.775 where: short stacking energy: -93.812 Base-Backbone interact. energy: -0.118 local terms energy: -93.848800 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -15.756 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -28.707 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -253.609386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.609386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.732762 (E_RNA) where: Base-Base interactions energy: -154.548 where: short stacking energy: -88.561 Base-Backbone interact. energy: -0.607 local terms energy: -98.577809 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -24.854 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -174.184547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.184547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.200783 (E_RNA) where: Base-Base interactions energy: -92.950 where: short stacking energy: -61.068 Base-Backbone interact. energy: -0.261 local terms energy: -80.989972 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -15.497 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -15.757 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: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -160.226622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.226622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.226622 (E_RNA) where: Base-Base interactions energy: -85.418 where: short stacking energy: -53.221 Base-Backbone interact. energy: -0.429 local terms energy: -74.379962 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -9.443 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: 191 Temperature: 1.250000 Total energy: -168.979788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.979788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.979788 (E_RNA) where: Base-Base interactions energy: -90.785 where: short stacking energy: -47.113 Base-Backbone interact. energy: -0.516 local terms energy: -77.678558 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -12.075 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -12.344 Dist. restrs. and SS energy: 0.000 (S_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: 191 Temperature: 1.300000 Total energy: -144.976255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.976255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.015056 (E_RNA) where: Base-Base interactions energy: -70.438 where: short stacking energy: -45.068 Base-Backbone interact. energy: -0.278 local terms energy: -74.299679 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -14.926 flat angles C4'-P-C4' energy: -14.330 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -8.733 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -136.935829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.935829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.991084 (E_RNA) where: Base-Base interactions energy: -73.792 where: short stacking energy: -37.679 Base-Backbone interact. energy: -1.316 local terms energy: -61.883073 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -1.593 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -279.328206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.328206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.080714 (E_RNA) where: Base-Base interactions energy: -172.050 where: short stacking energy: -97.974 Base-Backbone interact. energy: -0.020 local terms energy: -108.010681 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -27.282 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. 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: -279.677928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.677928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.129640 (E_RNA) where: Base-Base interactions energy: -173.152 where: short stacking energy: -102.739 Base-Backbone interact. energy: -0.356 local terms energy: -106.620965 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -15.531 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -29.311 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: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -264.259009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.259009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.307973 (E_RNA) where: Base-Base interactions energy: -173.433 where: short stacking energy: -96.268 Base-Backbone interact. energy: -0.078 local terms energy: -90.796783 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -23.116 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: 192 Temperature: 1.050000 Total energy: -266.744125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.744125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.745695 (E_RNA) where: Base-Base interactions energy: -162.032 where: short stacking energy: -87.757 Base-Backbone interact. energy: -0.063 local terms energy: -104.650068 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -24.100 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: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -245.563564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.563564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.572561 (E_RNA) where: Base-Base interactions energy: -153.604 where: short stacking energy: -78.784 Base-Backbone interact. energy: -0.281 local terms energy: -91.688138 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -21.238 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: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -175.043018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.043018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.056081 (E_RNA) where: Base-Base interactions energy: -91.681 where: short stacking energy: -54.950 Base-Backbone interact. energy: -0.426 local terms energy: -82.948928 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -14.250 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: 192 Temperature: 1.200000 Total energy: -176.430709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.430709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.456745 (E_RNA) where: Base-Base interactions energy: -100.985 where: short stacking energy: -48.016 Base-Backbone interact. energy: -0.063 local terms energy: -75.408640 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -12.801 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -9.960 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: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -154.614726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.614726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.621160 (E_RNA) where: Base-Base interactions energy: -75.460 where: short stacking energy: -47.048 Base-Backbone interact. energy: 0.035 local terms energy: -79.196820 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -14.400 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -6.739 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: 192 Temperature: 1.300000 Total energy: -133.838623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.838623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.838623 (E_RNA) where: Base-Base interactions energy: -63.723 where: short stacking energy: -32.875 Base-Backbone interact. energy: -0.728 local terms energy: -69.387422 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: 1.736 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: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -135.526535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.526535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.526535 (E_RNA) where: Base-Base interactions energy: -65.185 where: short stacking energy: -37.068 Base-Backbone interact. energy: -0.945 local terms energy: -69.396377 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -12.512 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -5.366 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: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -286.618106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.618106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.628640 (E_RNA) where: Base-Base interactions energy: -177.208 where: short stacking energy: -95.234 Base-Backbone interact. energy: -0.008 local terms energy: -109.412991 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -28.952 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: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -267.004339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.004339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.015441 (E_RNA) where: Base-Base interactions energy: -174.863 where: short stacking energy: -87.643 Base-Backbone interact. energy: -0.035 local terms energy: -92.117799 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -20.276 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: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -260.174810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.174810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.179507 (E_RNA) where: Base-Base interactions energy: -162.632 where: short stacking energy: -79.626 Base-Backbone interact. energy: -0.067 local terms energy: -97.480470 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -22.687 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: 193 Temperature: 1.050000 Total energy: -266.782701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.782701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.156523 (E_RNA) where: Base-Base interactions energy: -161.047 where: short stacking energy: -81.613 Base-Backbone interact. energy: -0.016 local terms energy: -106.093516 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -30.111 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -254.328637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.328637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.328637 (E_RNA) where: Base-Base interactions energy: -171.189 where: short stacking energy: -88.860 Base-Backbone interact. energy: -0.147 local terms energy: -82.992312 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -12.297 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -20.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -160.140461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.140461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.140461 (E_RNA) where: Base-Base interactions energy: -90.115 where: short stacking energy: -45.899 Base-Backbone interact. energy: 0.041 local terms energy: -70.067164 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -8.013 tors. eta vs tors. theta energy: -5.976 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: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -175.102369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.102369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.131003 (E_RNA) where: Base-Base interactions energy: -95.710 where: short stacking energy: -53.602 Base-Backbone interact. energy: -0.146 local terms energy: -79.275096 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -10.840 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -140.703800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.703800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.711946 (E_RNA) where: Base-Base interactions energy: -66.725 where: short stacking energy: -41.324 Base-Backbone interact. energy: 0.190 local terms energy: -74.177351 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -8.828 tors. eta vs tors. theta energy: -7.393 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: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -142.255863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.255863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.278765 (E_RNA) where: Base-Base interactions energy: -70.259 where: short stacking energy: -52.321 Base-Backbone interact. energy: 0.694 local terms energy: -72.713113 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -6.959 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: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -131.420362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.420362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.444664 (E_RNA) where: Base-Base interactions energy: -69.439 where: short stacking energy: -37.987 Base-Backbone interact. energy: 0.549 local terms energy: -62.555215 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -10.242 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -6.148 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -287.225006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.225006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.236099 (E_RNA) where: Base-Base interactions energy: -176.036 where: short stacking energy: -103.695 Base-Backbone interact. energy: -0.023 local terms energy: -111.177022 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -31.294 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: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -280.783309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.783309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.846881 (E_RNA) where: Base-Base interactions energy: -179.930 where: short stacking energy: -90.673 Base-Backbone interact. energy: 0.749 local terms energy: -101.665977 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -27.410 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: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -265.996344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.996344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.015919 (E_RNA) where: Base-Base interactions energy: -161.709 where: short stacking energy: -92.656 Base-Backbone interact. energy: -0.191 local terms energy: -104.115765 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -29.331 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: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -249.909034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.909034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.909034 (E_RNA) where: Base-Base interactions energy: -148.992 where: short stacking energy: -78.380 Base-Backbone interact. energy: -0.242 local terms energy: -100.674951 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -24.089 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: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -261.880613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.880613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.880613 (E_RNA) where: Base-Base interactions energy: -165.316 where: short stacking energy: -84.496 Base-Backbone interact. energy: -0.078 local terms energy: -96.485755 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -24.463 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: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -162.789665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.789665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.789665 (E_RNA) where: Base-Base interactions energy: -89.076 where: short stacking energy: -52.525 Base-Backbone interact. energy: -0.141 local terms energy: -73.573391 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -8.379 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: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -174.770569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.770569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.770569 (E_RNA) where: Base-Base interactions energy: -95.423 where: short stacking energy: -49.474 Base-Backbone interact. energy: -0.196 local terms energy: -79.151500 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -5.251 tors. eta vs tors. theta energy: -13.663 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: 8, replica: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -160.060236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.060236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.060236 (E_RNA) where: Base-Base interactions energy: -84.998 where: short stacking energy: -41.566 Base-Backbone interact. energy: 1.941 local terms energy: -77.003893 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -9.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -164.398090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.398090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.509854 (E_RNA) where: Base-Base interactions energy: -84.541 where: short stacking energy: -53.395 Base-Backbone interact. energy: 0.387 local terms energy: -80.355679 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -16.494 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: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -131.439311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.439311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.625171 (E_RNA) where: Base-Base interactions energy: -64.655 where: short stacking energy: -32.683 Base-Backbone interact. energy: -0.519 local terms energy: -66.451203 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -1.474 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: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -280.359380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.359380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.405165 (E_RNA) where: Base-Base interactions energy: -172.087 where: short stacking energy: -93.340 Base-Backbone interact. energy: -0.039 local terms energy: -108.279097 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -28.172 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -283.845465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.845465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.866328 (E_RNA) where: Base-Base interactions energy: -175.805 where: short stacking energy: -101.261 Base-Backbone interact. energy: -0.094 local terms energy: -107.967648 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -29.653 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -281.745321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.745321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.745321 (E_RNA) where: Base-Base interactions energy: -173.153 where: short stacking energy: -93.054 Base-Backbone interact. energy: 0.130 local terms energy: -108.722338 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -27.457 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -264.764596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.764596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.764596 (E_RNA) where: Base-Base interactions energy: -164.365 where: short stacking energy: -93.750 Base-Backbone interact. energy: -0.093 local terms energy: -100.307241 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -27.155 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: 5, replica: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -267.750462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.750462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.750462 (E_RNA) where: Base-Base interactions energy: -160.535 where: short stacking energy: -88.714 Base-Backbone interact. energy: -0.182 local terms energy: -107.032984 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -21.925 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: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -162.793969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.793969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.818229 (E_RNA) where: Base-Base interactions energy: -82.459 where: short stacking energy: -45.088 Base-Backbone interact. energy: 0.967 local terms energy: -81.326781 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -10.141 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: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -157.476568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.476568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.591931 (E_RNA) where: Base-Base interactions energy: -71.359 where: short stacking energy: -31.482 Base-Backbone interact. energy: -0.223 local terms energy: -86.009757 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -3.880 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -198.952535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.952535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.012284 (E_RNA) where: Base-Base interactions energy: -121.939 where: short stacking energy: -52.341 Base-Backbone interact. energy: 1.848 local terms energy: -78.921170 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -9.497 tors. eta vs tors. theta energy: -13.479 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: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -156.418734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.418734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.418734 (E_RNA) where: Base-Base interactions energy: -73.549 where: short stacking energy: -39.705 Base-Backbone interact. energy: -0.468 local terms energy: -82.401075 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -5.044 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: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -133.671687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.671687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.693924 (E_RNA) where: Base-Base interactions energy: -57.029 where: short stacking energy: -30.041 Base-Backbone interact. energy: 0.165 local terms energy: -76.829779 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -2.644 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: 196 Temperature: 0.900000 Total energy: -291.041486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.041486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.063088 (E_RNA) where: Base-Base interactions energy: -183.166 where: short stacking energy: -104.311 Base-Backbone interact. energy: -0.070 local terms energy: -107.827128 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -29.931 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -282.650494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.650494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.686537 (E_RNA) where: Base-Base interactions energy: -175.408 where: short stacking energy: -97.893 Base-Backbone interact. energy: -0.194 local terms energy: -107.084234 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -25.629 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: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -270.954885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.954885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.163373 (E_RNA) where: Base-Base interactions energy: -172.802 where: short stacking energy: -97.822 Base-Backbone interact. energy: -0.105 local terms energy: -98.256358 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -27.793 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -266.264674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.264674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.365281 (E_RNA) where: Base-Base interactions energy: -163.569 where: short stacking energy: -94.539 Base-Backbone interact. energy: -0.015 local terms energy: -102.781630 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -21.354 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -28.659 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: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -249.327248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.327248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.332317 (E_RNA) where: Base-Base interactions energy: -163.000 where: short stacking energy: -84.266 Base-Backbone interact. energy: -0.206 local terms energy: -86.126293 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -21.412 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: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -189.275389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.275389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.298489 (E_RNA) where: Base-Base interactions energy: -100.652 where: short stacking energy: -58.137 Base-Backbone interact. energy: -0.278 local terms energy: -88.369177 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -17.900 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -215.492479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.492479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.496636 (E_RNA) where: Base-Base interactions energy: -136.374 where: short stacking energy: -65.921 Base-Backbone interact. energy: -0.518 local terms energy: -78.603919 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -13.264 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -14.995 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: 196 Temperature: 1.250000 Total energy: -151.397406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.397406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.589232 (E_RNA) where: Base-Base interactions energy: -75.847 where: short stacking energy: -50.835 Base-Backbone interact. energy: -0.180 local terms energy: -75.561887 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -5.766 tors. eta vs tors. theta energy: -16.304 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -134.685488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.685488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.803564 (E_RNA) where: Base-Base interactions energy: -75.295 where: short stacking energy: -45.889 Base-Backbone interact. energy: -0.209 local terms energy: -59.299810 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -8.747 tors. eta vs tors. theta energy: -6.994 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -150.745033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.745033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.802372 (E_RNA) where: Base-Base interactions energy: -84.268 where: short stacking energy: -46.262 Base-Backbone interact. energy: -0.173 local terms energy: -66.360935 where: bonds (distance) C4'-P energy: -12.258 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -9.555 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: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -291.587771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.587771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.587771 (E_RNA) where: Base-Base interactions energy: -175.033 where: short stacking energy: -99.579 Base-Backbone interact. energy: -0.020 local terms energy: -116.534151 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -31.425 Dist. restrs. and SS energy: 0.000 (S_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: 197 Temperature: 0.950000 Total energy: -267.169575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.169575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.169575 (E_RNA) where: Base-Base interactions energy: -172.565 where: short stacking energy: -85.081 Base-Backbone interact. energy: -0.329 local terms energy: -94.276002 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -21.070 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: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -272.663978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.663978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.663978 (E_RNA) where: Base-Base interactions energy: -171.018 where: short stacking energy: -90.094 Base-Backbone interact. energy: -0.059 local terms energy: -101.587588 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -26.589 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: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -268.372327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.372327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.372327 (E_RNA) where: Base-Base interactions energy: -166.994 where: short stacking energy: -93.871 Base-Backbone interact. energy: -0.183 local terms energy: -101.195854 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -28.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -199.776248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.776248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.802057 (E_RNA) where: Base-Base interactions energy: -127.981 where: short stacking energy: -66.521 Base-Backbone interact. energy: 0.891 local terms energy: -72.711994 where: bonds (distance) C4'-P energy: -13.728 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -5.063 tors. eta vs tors. theta energy: -17.328 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: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -242.156051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.156051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.156051 (E_RNA) where: Base-Base interactions energy: -154.748 where: short stacking energy: -77.709 Base-Backbone interact. energy: -0.119 local terms energy: -87.288191 where: bonds (distance) C4'-P energy: -13.757 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -19.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -155.267642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.267642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.267642 (E_RNA) where: Base-Base interactions energy: -79.426 where: short stacking energy: -40.646 Base-Backbone interact. energy: -0.091 local terms energy: -75.750957 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -13.249 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: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -142.507075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.507075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.507075 (E_RNA) where: Base-Base interactions energy: -74.413 where: short stacking energy: -42.776 Base-Backbone interact. energy: -0.552 local terms energy: -67.542408 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -3.031 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: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -146.470117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.470117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.470117 (E_RNA) where: Base-Base interactions energy: -77.568 where: short stacking energy: -44.543 Base-Backbone interact. energy: 0.028 local terms energy: -68.929614 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -9.424 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -5.834 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: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -135.804572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.804572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.804572 (E_RNA) where: Base-Base interactions energy: -68.963 where: short stacking energy: -42.419 Base-Backbone interact. energy: -0.059 local terms energy: -66.782106 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -2.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -278.544506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.544506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.567479 (E_RNA) where: Base-Base interactions energy: -163.725 where: short stacking energy: -92.832 Base-Backbone interact. energy: -0.249 local terms energy: -114.592663 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -23.847 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: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -269.265897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.265897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.265897 (E_RNA) where: Base-Base interactions energy: -165.382 where: short stacking energy: -89.256 Base-Backbone interact. energy: -0.103 local terms energy: -103.780382 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -26.365 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: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -265.138608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.138608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.142166 (E_RNA) where: Base-Base interactions energy: -171.219 where: short stacking energy: -90.022 Base-Backbone interact. energy: 0.052 local terms energy: -93.975264 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -23.840 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -261.266134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.266134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.266134 (E_RNA) where: Base-Base interactions energy: -162.890 where: short stacking energy: -96.009 Base-Backbone interact. energy: 1.006 local terms energy: -99.382306 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -16.485 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: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -255.211012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.211012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.213376 (E_RNA) where: Base-Base interactions energy: -155.233 where: short stacking energy: -89.690 Base-Backbone interact. energy: -0.066 local terms energy: -99.914026 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -26.574 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: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -202.805870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.805870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.839349 (E_RNA) where: Base-Base interactions energy: -129.378 where: short stacking energy: -70.260 Base-Backbone interact. energy: 0.879 local terms energy: -74.340525 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -15.334 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -14.294 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: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -163.431149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.431149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.431149 (E_RNA) where: Base-Base interactions energy: -81.384 where: short stacking energy: -52.216 Base-Backbone interact. energy: -0.156 local terms energy: -81.891501 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -10.140 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: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -152.825300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.825300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.825300 (E_RNA) where: Base-Base interactions energy: -73.707 where: short stacking energy: -40.907 Base-Backbone interact. energy: 0.636 local terms energy: -79.754403 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -14.256 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -10.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -175.197790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.197790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.202410 (E_RNA) where: Base-Base interactions energy: -98.015 where: short stacking energy: -55.679 Base-Backbone interact. energy: 0.060 local terms energy: -77.246882 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -13.294 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -10.623 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: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -128.881951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.881951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.246387 (E_RNA) where: Base-Base interactions energy: -63.110 where: short stacking energy: -43.096 Base-Backbone interact. energy: -0.317 local terms energy: -65.820059 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -3.065 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -301.175162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.175162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.218905 (E_RNA) where: Base-Base interactions energy: -188.725 where: short stacking energy: -110.846 Base-Backbone interact. energy: -0.012 local terms energy: -112.481939 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -32.253 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -268.074198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.074198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.074198 (E_RNA) where: Base-Base interactions energy: -170.901 where: short stacking energy: -89.475 Base-Backbone interact. energy: -0.094 local terms energy: -97.079733 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -20.452 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: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -265.574647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.574647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.590708 (E_RNA) where: Base-Base interactions energy: -161.872 where: short stacking energy: -85.938 Base-Backbone interact. energy: -0.007 local terms energy: -103.711605 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -26.728 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: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -265.761920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.761920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.761920 (E_RNA) where: Base-Base interactions energy: -162.459 where: short stacking energy: -88.167 Base-Backbone interact. energy: -0.002 local terms energy: -103.301401 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -28.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -264.625041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.625041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.625041 (E_RNA) where: Base-Base interactions energy: -165.355 where: short stacking energy: -89.917 Base-Backbone interact. energy: -0.689 local terms energy: -98.580609 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -25.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -186.203137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.203137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.227731 (E_RNA) where: Base-Base interactions energy: -102.916 where: short stacking energy: -53.010 Base-Backbone interact. energy: -0.819 local terms energy: -82.492715 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -12.549 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: 199 Temperature: 1.200000 Total energy: -154.111676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.111676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.111676 (E_RNA) where: Base-Base interactions energy: -81.006 where: short stacking energy: -47.506 Base-Backbone interact. energy: -0.144 local terms energy: -72.961274 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -6.633 tors. eta vs tors. theta energy: -7.891 Dist. restrs. and SS energy: -0.000 (S_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: 199 Temperature: 1.250000 Total energy: -156.442641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.442641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.448922 (E_RNA) where: Base-Base interactions energy: -94.461 where: short stacking energy: -50.347 Base-Backbone interact. energy: 2.877 local terms energy: -64.865025 where: bonds (distance) C4'-P energy: -13.847 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -13.827 flat angles P-C4'-P energy: -5.729 tors. eta vs tors. theta energy: -11.038 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -137.232357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.232357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.232357 (E_RNA) where: Base-Base interactions energy: -69.727 where: short stacking energy: -34.122 Base-Backbone interact. energy: -0.763 local terms energy: -66.741772 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: 4.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -142.741212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.741212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.763963 (E_RNA) where: Base-Base interactions energy: -76.281 where: short stacking energy: -41.580 Base-Backbone interact. energy: -0.652 local terms energy: -65.831188 where: bonds (distance) C4'-P energy: -12.895 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -1.823 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: 200 Temperature: 0.900000 Total energy: -296.513811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.513811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.557814 (E_RNA) where: Base-Base interactions energy: -191.436 where: short stacking energy: -110.213 Base-Backbone interact. energy: -0.002 local terms energy: -105.120379 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -31.191 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -286.994273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.994273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.994273 (E_RNA) where: Base-Base interactions energy: -181.889 where: short stacking energy: -100.733 Base-Backbone interact. energy: -0.006 local terms energy: -105.098890 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -13.389 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: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -270.465409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.465409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.487290 (E_RNA) where: Base-Base interactions energy: -173.985 where: short stacking energy: -89.939 Base-Backbone interact. energy: -0.010 local terms energy: -96.492081 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -22.464 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: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -263.638832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.638832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.650683 (E_RNA) where: Base-Base interactions energy: -165.481 where: short stacking energy: -90.173 Base-Backbone interact. energy: -0.017 local terms energy: -98.152366 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -24.396 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -257.975566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.975566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.978845 (E_RNA) where: Base-Base interactions energy: -155.368 where: short stacking energy: -79.114 Base-Backbone interact. energy: -0.077 local terms energy: -102.534207 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -24.278 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: 200 Temperature: 1.150000 Total energy: -188.689066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.689066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.692375 (E_RNA) where: Base-Base interactions energy: -118.469 where: short stacking energy: -72.314 Base-Backbone interact. energy: -0.374 local terms energy: -69.849500 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -12.776 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -8.168 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: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -173.270450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.270450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.270450 (E_RNA) where: Base-Base interactions energy: -87.162 where: short stacking energy: -60.158 Base-Backbone interact. energy: -0.189 local terms energy: -85.918887 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -15.514 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: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -154.198200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.198200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.207554 (E_RNA) where: Base-Base interactions energy: -79.872 where: short stacking energy: -39.269 Base-Backbone interact. energy: -0.246 local terms energy: -74.089331 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -4.884 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -135.225689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.225689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.239399 (E_RNA) where: Base-Base interactions energy: -86.621 where: short stacking energy: -53.515 Base-Backbone interact. energy: 3.510 local terms energy: -52.128550 where: bonds (distance) C4'-P energy: -10.387 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -6.302 tors. eta vs tors. theta energy: -4.541 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -133.536191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.536191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.602934 (E_RNA) where: Base-Base interactions energy: -59.911 where: short stacking energy: -32.324 Base-Backbone interact. energy: 0.449 local terms energy: -74.140836 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -1.072 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: 201 Temperature: 0.900000 Total energy: -299.759932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.759932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.961051 (E_RNA) where: Base-Base interactions energy: -188.948 where: short stacking energy: -103.628 Base-Backbone interact. energy: 0.719 local terms energy: -111.732697 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -31.866 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: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -274.883991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.883991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.883991 (E_RNA) where: Base-Base interactions energy: -167.040 where: short stacking energy: -88.663 Base-Backbone interact. energy: -0.416 local terms energy: -107.427850 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -28.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -269.410793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.410793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.410793 (E_RNA) where: Base-Base interactions energy: -169.417 where: short stacking energy: -92.333 Base-Backbone interact. energy: 0.045 local terms energy: -100.038617 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -24.294 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: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -281.890162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.890162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.890162 (E_RNA) where: Base-Base interactions energy: -181.411 where: short stacking energy: -98.042 Base-Backbone interact. energy: -0.057 local terms energy: -100.422148 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -15.736 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -28.290 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: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -257.027322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.027322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.111666 (E_RNA) where: Base-Base interactions energy: -159.510 where: short stacking energy: -91.163 Base-Backbone interact. energy: -0.090 local terms energy: -97.511279 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -23.184 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: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -184.577172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.577172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.606511 (E_RNA) where: Base-Base interactions energy: -109.261 where: short stacking energy: -46.986 Base-Backbone interact. energy: 0.830 local terms energy: -76.174842 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -3.660 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: 7, replica: 4 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -162.809711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.809711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.811393 (E_RNA) where: Base-Base interactions energy: -86.722 where: short stacking energy: -47.263 Base-Backbone interact. energy: -0.421 local terms energy: -75.668170 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -14.026 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -7.470 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -165.980650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.980650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.980650 (E_RNA) where: Base-Base interactions energy: -81.080 where: short stacking energy: -46.566 Base-Backbone interact. energy: -0.132 local terms energy: -84.767847 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -12.294 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: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -150.422954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.422954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.695198 (E_RNA) where: Base-Base interactions energy: -77.511 where: short stacking energy: -41.693 Base-Backbone interact. energy: -0.733 local terms energy: -72.451038 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -2.486 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -135.963447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.963447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.991099 (E_RNA) where: Base-Base interactions energy: -75.141 where: short stacking energy: -42.880 Base-Backbone interact. energy: 1.683 local terms energy: -62.532956 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -10.456 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -5.209 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -296.017777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.017777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.082441 (E_RNA) where: Base-Base interactions energy: -183.444 where: short stacking energy: -99.748 Base-Backbone interact. energy: -0.055 local terms energy: -112.583337 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -30.711 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -283.404731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.404731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.418035 (E_RNA) where: Base-Base interactions energy: -178.740 where: short stacking energy: -97.731 Base-Backbone interact. energy: -0.480 local terms energy: -104.198088 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -28.284 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: 202 Temperature: 1.000000 Total energy: -280.234987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.234987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.234987 (E_RNA) where: Base-Base interactions energy: -173.009 where: short stacking energy: -88.123 Base-Backbone interact. energy: -0.143 local terms energy: -107.083053 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -25.998 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: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -266.092076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.092076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.092076 (E_RNA) where: Base-Base interactions energy: -168.137 where: short stacking energy: -89.858 Base-Backbone interact. energy: -0.759 local terms energy: -97.195857 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -22.847 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: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -246.806191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.806191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.929265 (E_RNA) where: Base-Base interactions energy: -153.228 where: short stacking energy: -71.239 Base-Backbone interact. energy: -0.202 local terms energy: -93.499262 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -18.188 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: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -192.952154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.952154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.952154 (E_RNA) where: Base-Base interactions energy: -110.984 where: short stacking energy: -48.945 Base-Backbone interact. energy: -0.803 local terms energy: -81.165572 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -12.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -167.795379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.795379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.826067 (E_RNA) where: Base-Base interactions energy: -95.129 where: short stacking energy: -50.718 Base-Backbone interact. energy: -0.272 local terms energy: -72.424842 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -6.996 tors. eta vs tors. theta energy: -5.643 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -161.281026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.281026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.459645 (E_RNA) where: Base-Base interactions energy: -90.427 where: short stacking energy: -55.195 Base-Backbone interact. energy: 0.318 local terms energy: -71.350522 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -14.576 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -9.355 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -152.506547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.506547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.506547 (E_RNA) where: Base-Base interactions energy: -85.033 where: short stacking energy: -53.457 Base-Backbone interact. energy: 0.912 local terms energy: -68.385530 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -4.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -133.437166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.437166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.480528 (E_RNA) where: Base-Base interactions energy: -68.068 where: short stacking energy: -38.035 Base-Backbone interact. energy: 2.233 local terms energy: -67.644581 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -6.299 tors. eta vs tors. theta energy: -5.990 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: 203 Temperature: 0.900000 Total energy: -291.712426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.712426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.712426 (E_RNA) where: Base-Base interactions energy: -180.981 where: short stacking energy: -98.212 Base-Backbone interact. energy: -0.111 local terms energy: -110.620709 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -27.560 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: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -285.172678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.172678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.172678 (E_RNA) where: Base-Base interactions energy: -178.133 where: short stacking energy: -97.047 Base-Backbone interact. energy: -0.036 local terms energy: -107.003681 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -29.885 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: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -270.389917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.389917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.407459 (E_RNA) where: Base-Base interactions energy: -173.007 where: short stacking energy: -86.290 Base-Backbone interact. energy: -0.140 local terms energy: -97.260370 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -22.920 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -270.197374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.197374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.262711 (E_RNA) where: Base-Base interactions energy: -167.159 where: short stacking energy: -85.082 Base-Backbone interact. energy: -0.050 local terms energy: -103.053605 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -27.149 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: 203 Temperature: 1.100000 Total energy: -264.072196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.072196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.072196 (E_RNA) where: Base-Base interactions energy: -163.463 where: short stacking energy: -84.212 Base-Backbone interact. energy: -0.238 local terms energy: -100.371129 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -10.705 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: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -198.410183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.410183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.410183 (E_RNA) where: Base-Base interactions energy: -119.897 where: short stacking energy: -57.001 Base-Backbone interact. energy: 0.313 local terms energy: -78.826331 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -13.987 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -11.613 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: 7, replica: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -170.643098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.643098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.656067 (E_RNA) where: Base-Base interactions energy: -94.904 where: short stacking energy: -56.474 Base-Backbone interact. energy: 5.268 local terms energy: -81.020075 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -10.546 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: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -156.626101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.626101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.626101 (E_RNA) where: Base-Base interactions energy: -78.670 where: short stacking energy: -46.473 Base-Backbone interact. energy: -0.151 local terms energy: -77.804231 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -7.111 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: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -155.322786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.322786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.360807 (E_RNA) where: Base-Base interactions energy: -81.297 where: short stacking energy: -46.713 Base-Backbone interact. energy: -0.148 local terms energy: -73.915547 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -5.484 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: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -169.426383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.426383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.450586 (E_RNA) where: Base-Base interactions energy: -90.191 where: short stacking energy: -47.422 Base-Backbone interact. energy: -0.459 local terms energy: -78.799701 where: bonds (distance) C4'-P energy: -14.424 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -9.522 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: 204 Temperature: 0.900000 Total energy: -286.967113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.967113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.025893 (E_RNA) where: Base-Base interactions energy: -170.569 where: short stacking energy: -93.692 Base-Backbone interact. energy: -0.007 local terms energy: -116.449720 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -30.560 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -279.897046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.897046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.897046 (E_RNA) where: Base-Base interactions energy: -175.894 where: short stacking energy: -94.966 Base-Backbone interact. energy: 0.128 local terms energy: -104.130590 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -27.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -278.287265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.287265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.366028 (E_RNA) where: Base-Base interactions energy: -173.366 where: short stacking energy: -99.518 Base-Backbone interact. energy: 0.442 local terms energy: -105.442604 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -26.185 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -262.656320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.656320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.711128 (E_RNA) where: Base-Base interactions energy: -171.929 where: short stacking energy: -99.322 Base-Backbone interact. energy: -0.182 local terms energy: -90.600764 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -23.486 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: 204 Temperature: 1.100000 Total energy: -264.061521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.061521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.263618 (E_RNA) where: Base-Base interactions energy: -165.657 where: short stacking energy: -89.350 Base-Backbone interact. energy: -0.002 local terms energy: -98.605247 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -26.426 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: 6, replica: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -196.053806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.053806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.053806 (E_RNA) where: Base-Base interactions energy: -111.175 where: short stacking energy: -54.729 Base-Backbone interact. energy: -0.394 local terms energy: -84.484891 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -20.111 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -10.419 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: 204 Temperature: 1.200000 Total energy: -164.036515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.036515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.150257 (E_RNA) where: Base-Base interactions energy: -93.586 where: short stacking energy: -51.772 Base-Backbone interact. energy: -0.037 local terms energy: -70.527187 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -7.895 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: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -142.843844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.843844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.142788 (E_RNA) where: Base-Base interactions energy: -66.813 where: short stacking energy: -38.103 Base-Backbone interact. energy: 1.558 local terms energy: -77.887479 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -9.352 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -148.989592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.989592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.047039 (E_RNA) where: Base-Base interactions energy: -78.091 where: short stacking energy: -40.516 Base-Backbone interact. energy: 0.282 local terms energy: -71.238798 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -12.535 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -7.080 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: 204 Temperature: 1.350000 Total energy: -132.232845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.232845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.382994 (E_RNA) where: Base-Base interactions energy: -65.079 where: short stacking energy: -39.487 Base-Backbone interact. energy: -0.294 local terms energy: -67.009882 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -2.975 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -305.670951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.670951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.670951 (E_RNA) where: Base-Base interactions energy: -189.041 where: short stacking energy: -111.970 Base-Backbone interact. energy: -0.069 local terms energy: -116.560654 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -31.463 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: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -274.108085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.108085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.108085 (E_RNA) where: Base-Base interactions energy: -174.712 where: short stacking energy: -91.084 Base-Backbone interact. energy: 1.692 local terms energy: -101.088452 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -24.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -285.462333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.462333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.470000 (E_RNA) where: Base-Base interactions energy: -180.874 where: short stacking energy: -98.821 Base-Backbone interact. energy: -0.019 local terms energy: -104.577616 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -25.956 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -265.343547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.343547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.424346 (E_RNA) where: Base-Base interactions energy: -166.643 where: short stacking energy: -90.900 Base-Backbone interact. energy: 1.036 local terms energy: -99.817708 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -25.765 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: 205 Temperature: 1.100000 Total energy: -259.401700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.401700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.401819 (E_RNA) where: Base-Base interactions energy: -157.095 where: short stacking energy: -81.299 Base-Backbone interact. energy: -0.039 local terms energy: -102.268357 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -25.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -162.155237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.155237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.155237 (E_RNA) where: Base-Base interactions energy: -86.314 where: short stacking energy: -56.999 Base-Backbone interact. energy: -0.219 local terms energy: -75.622532 where: bonds (distance) C4'-P energy: -12.805 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -9.896 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: 7, replica: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -154.061832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.061832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.064502 (E_RNA) where: Base-Base interactions energy: -81.631 where: short stacking energy: -50.130 Base-Backbone interact. energy: -0.504 local terms energy: -71.929122 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -7.011 tors. eta vs tors. theta energy: -8.372 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -154.345623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.345623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.392203 (E_RNA) where: Base-Base interactions energy: -83.194 where: short stacking energy: -50.064 Base-Backbone interact. energy: -0.079 local terms energy: -71.118983 where: bonds (distance) C4'-P energy: -12.452 bonds (distance) P-C4' energy: -14.137 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -11.038 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -137.030829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.030829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.036251 (E_RNA) where: Base-Base interactions energy: -66.299 where: short stacking energy: -37.697 Base-Backbone interact. energy: 0.531 local terms energy: -71.267603 where: bonds (distance) C4'-P energy: -10.329 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -3.199 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -150.365395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.365395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.365395 (E_RNA) where: Base-Base interactions energy: -76.225 where: short stacking energy: -47.760 Base-Backbone interact. energy: -0.179 local terms energy: -73.960931 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -6.183 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: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -307.084358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.084358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.100773 (E_RNA) where: Base-Base interactions energy: -194.221 where: short stacking energy: -101.661 Base-Backbone interact. energy: -0.000 local terms energy: -112.879232 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -34.460 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: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -292.921487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.921487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.921487 (E_RNA) where: Base-Base interactions energy: -190.055 where: short stacking energy: -105.394 Base-Backbone interact. energy: -0.044 local terms energy: -102.822006 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -14.448 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: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -287.094576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.094576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.290668 (E_RNA) where: Base-Base interactions energy: -176.631 where: short stacking energy: -104.530 Base-Backbone interact. energy: 0.108 local terms energy: -110.767167 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -31.310 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: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -271.673730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.673730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.673730 (E_RNA) where: Base-Base interactions energy: -168.098 where: short stacking energy: -93.292 Base-Backbone interact. energy: -0.074 local terms energy: -103.502351 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -28.694 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: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -263.514881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.514881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.523979 (E_RNA) where: Base-Base interactions energy: -165.924 where: short stacking energy: -87.812 Base-Backbone interact. energy: -0.079 local terms energy: -97.520754 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -14.005 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -27.342 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: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -181.626462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.626462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.626462 (E_RNA) where: Base-Base interactions energy: -93.807 where: short stacking energy: -62.966 Base-Backbone interact. energy: -0.095 local terms energy: -87.724299 where: bonds (distance) C4'-P energy: -12.025 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -18.855 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: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -176.611091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.611091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.611091 (E_RNA) where: Base-Base interactions energy: -98.773 where: short stacking energy: -58.920 Base-Backbone interact. energy: -0.221 local terms energy: -77.617772 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -12.182 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -13.116 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: 8, replica: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -145.144725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.144725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.204854 (E_RNA) where: Base-Base interactions energy: -72.771 where: short stacking energy: -35.579 Base-Backbone interact. energy: -0.847 local terms energy: -71.585927 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -1.695 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: 206 Temperature: 1.300000 Total energy: -154.653127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.653127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.653127 (E_RNA) where: Base-Base interactions energy: -88.853 where: short stacking energy: -46.589 Base-Backbone interact. energy: 0.060 local terms energy: -65.860088 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -8.224 tors. eta vs tors. theta energy: -5.375 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: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -141.205252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.205252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.205252 (E_RNA) where: Base-Base interactions energy: -68.305 where: short stacking energy: -40.728 Base-Backbone interact. energy: -0.289 local terms energy: -72.610887 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -7.332 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: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -305.208171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.208171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.208171 (E_RNA) where: Base-Base interactions energy: -191.837 where: short stacking energy: -110.868 Base-Backbone interact. energy: -0.013 local terms energy: -113.358160 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -29.760 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: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -274.385727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.385727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.385727 (E_RNA) where: Base-Base interactions energy: -164.739 where: short stacking energy: -92.018 Base-Backbone interact. energy: -0.005 local terms energy: -109.642335 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -28.709 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: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -284.145644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.145644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.631222 (E_RNA) where: Base-Base interactions energy: -173.792 where: short stacking energy: -102.240 Base-Backbone interact. energy: -0.000 local terms energy: -110.838595 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -29.759 Dist. restrs. and SS energy: 0.486 (S_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: 207 Temperature: 1.050000 Total energy: -256.552351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.552351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.835515 (E_RNA) where: Base-Base interactions energy: -163.913 where: short stacking energy: -88.283 Base-Backbone interact. energy: -0.034 local terms energy: -92.888456 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -24.371 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: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -240.893560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.893560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.893560 (E_RNA) where: Base-Base interactions energy: -141.926 where: short stacking energy: -80.135 Base-Backbone interact. energy: -0.572 local terms energy: -98.395473 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -22.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -201.441017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.441017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.441017 (E_RNA) where: Base-Base interactions energy: -108.876 where: short stacking energy: -64.833 Base-Backbone interact. energy: 2.081 local terms energy: -94.646809 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -19.041 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: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -167.507811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.507811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.507811 (E_RNA) where: Base-Base interactions energy: -90.462 where: short stacking energy: -50.108 Base-Backbone interact. energy: -0.353 local terms energy: -76.693253 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -10.059 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: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -169.188280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.188280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.216624 (E_RNA) where: Base-Base interactions energy: -96.490 where: short stacking energy: -62.291 Base-Backbone interact. energy: -0.423 local terms energy: -72.302851 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -7.654 tors. eta vs tors. theta energy: -13.819 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -142.277521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.277521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.442896 (E_RNA) where: Base-Base interactions energy: -67.245 where: short stacking energy: -41.678 Base-Backbone interact. energy: -0.314 local terms energy: -74.883375 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -8.146 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -138.650437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.650437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.681408 (E_RNA) where: Base-Base interactions energy: -71.468 where: short stacking energy: -39.042 Base-Backbone interact. energy: 0.276 local terms energy: -67.489306 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -5.683 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: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -304.494135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.494135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.494135 (E_RNA) where: Base-Base interactions energy: -191.407 where: short stacking energy: -105.982 Base-Backbone interact. energy: -0.900 local terms energy: -112.186894 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -31.303 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: 2, replica: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -283.684405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.684405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.684405 (E_RNA) where: Base-Base interactions energy: -171.513 where: short stacking energy: -95.293 Base-Backbone interact. energy: -0.029 local terms energy: -112.142480 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -32.033 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: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -285.467023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.467023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.497060 (E_RNA) where: Base-Base interactions energy: -175.886 where: short stacking energy: -100.995 Base-Backbone interact. energy: -0.007 local terms energy: -109.604324 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -32.236 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: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -258.078335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.078335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.078335 (E_RNA) where: Base-Base interactions energy: -161.748 where: short stacking energy: -88.284 Base-Backbone interact. energy: -0.107 local terms energy: -96.224135 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -25.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -253.030840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.030840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.251134 (E_RNA) where: Base-Base interactions energy: -152.382 where: short stacking energy: -92.873 Base-Backbone interact. energy: 0.219 local terms energy: -101.088466 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -27.434 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: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -182.501005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.501005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.502321 (E_RNA) where: Base-Base interactions energy: -101.423 where: short stacking energy: -59.193 Base-Backbone interact. energy: -0.124 local terms energy: -80.954547 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -16.280 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: 208 Temperature: 1.200000 Total energy: -153.405468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.405468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.407290 (E_RNA) where: Base-Base interactions energy: -76.717 where: short stacking energy: -38.011 Base-Backbone interact. energy: -0.173 local terms energy: -76.517785 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -8.213 tors. eta vs tors. theta energy: -6.925 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: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -164.907228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.907228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.941172 (E_RNA) where: Base-Base interactions energy: -93.673 where: short stacking energy: -46.903 Base-Backbone interact. energy: -0.395 local terms energy: -70.873368 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -10.317 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: 208 Temperature: 1.300000 Total energy: -142.093596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.093596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.093596 (E_RNA) where: Base-Base interactions energy: -70.010 where: short stacking energy: -44.796 Base-Backbone interact. energy: -0.124 local terms energy: -71.958784 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -17.894 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -3.489 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: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -134.427749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.427749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.503641 (E_RNA) where: Base-Base interactions energy: -61.714 where: short stacking energy: -33.037 Base-Backbone interact. energy: -0.128 local terms energy: -72.662095 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -7.414 tors. eta vs tors. theta energy: -4.967 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -302.008028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.008028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.008028 (E_RNA) where: Base-Base interactions energy: -187.662 where: short stacking energy: -103.083 Base-Backbone interact. energy: -0.091 local terms energy: -114.254991 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -31.027 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: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -294.326805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.326805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.372677 (E_RNA) where: Base-Base interactions energy: -188.195 where: short stacking energy: -107.638 Base-Backbone interact. energy: -0.075 local terms energy: -106.102745 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -28.548 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -279.415107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.415107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.419268 (E_RNA) where: Base-Base interactions energy: -177.546 where: short stacking energy: -94.013 Base-Backbone interact. energy: -0.033 local terms energy: -101.840736 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -26.831 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -252.966198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.966198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.969535 (E_RNA) where: Base-Base interactions energy: -156.258 where: short stacking energy: -73.423 Base-Backbone interact. energy: -0.309 local terms energy: -96.402266 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -21.065 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: 209 Temperature: 1.100000 Total energy: -239.882263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.882263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.041524 (E_RNA) where: Base-Base interactions energy: -146.527 where: short stacking energy: -76.272 Base-Backbone interact. energy: -0.137 local terms energy: -93.377145 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -19.672 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: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -177.202829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.202829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.278359 (E_RNA) where: Base-Base interactions energy: -87.415 where: short stacking energy: -55.913 Base-Backbone interact. energy: -0.211 local terms energy: -89.652247 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -11.873 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: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -167.245379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.245379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.245379 (E_RNA) where: Base-Base interactions energy: -91.859 where: short stacking energy: -52.865 Base-Backbone interact. energy: -0.168 local terms energy: -75.218362 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -10.103 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: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -152.098336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.098336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.335529 (E_RNA) where: Base-Base interactions energy: -71.558 where: short stacking energy: -40.165 Base-Backbone interact. energy: 0.125 local terms energy: -80.902239 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -6.178 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: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -145.607622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.607622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.867449 (E_RNA) where: Base-Base interactions energy: -70.127 where: short stacking energy: -46.282 Base-Backbone interact. energy: -0.708 local terms energy: -75.032370 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -12.685 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -12.525 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: 10, replica: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -132.938214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.938214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.976382 (E_RNA) where: Base-Base interactions energy: -68.649 where: short stacking energy: -35.206 Base-Backbone interact. energy: 1.905 local terms energy: -66.232905 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -17.010 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: -2.432 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: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -299.933150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.933150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.948638 (E_RNA) where: Base-Base interactions energy: -191.655 where: short stacking energy: -106.059 Base-Backbone interact. energy: -0.033 local terms energy: -108.260903 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -31.237 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: 210 Temperature: 0.950000 Total energy: -287.452949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.452949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.452949 (E_RNA) where: Base-Base interactions energy: -180.166 where: short stacking energy: -100.485 Base-Backbone interact. energy: -0.137 local terms energy: -107.149785 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -31.808 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: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -260.222476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.222476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.443222 (E_RNA) where: Base-Base interactions energy: -152.081 where: short stacking energy: -76.978 Base-Backbone interact. energy: 0.814 local terms energy: -109.176198 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -21.664 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -283.733720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.733720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.778444 (E_RNA) where: Base-Base interactions energy: -176.314 where: short stacking energy: -104.326 Base-Backbone interact. energy: -0.168 local terms energy: -107.296363 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -31.864 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -247.323943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.323943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.323943 (E_RNA) where: Base-Base interactions energy: -154.306 where: short stacking energy: -82.092 Base-Backbone interact. energy: 0.780 local terms energy: -93.797454 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -25.982 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: 6, replica: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -167.539562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.539562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.539562 (E_RNA) where: Base-Base interactions energy: -92.236 where: short stacking energy: -60.565 Base-Backbone interact. energy: -0.027 local terms energy: -75.276583 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -14.413 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -6.419 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: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -161.425233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.425233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.488043 (E_RNA) where: Base-Base interactions energy: -82.564 where: short stacking energy: -41.727 Base-Backbone interact. energy: 1.066 local terms energy: -79.989443 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -3.584 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -159.311693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.311693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.311693 (E_RNA) where: Base-Base interactions energy: -87.794 where: short stacking energy: -50.725 Base-Backbone interact. energy: -0.008 local terms energy: -71.509732 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -14.683 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -8.536 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: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -134.181544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.181544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.181544 (E_RNA) where: Base-Base interactions energy: -70.033 where: short stacking energy: -45.041 Base-Backbone interact. energy: 0.774 local terms energy: -64.922428 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -7.529 tors. eta vs tors. theta energy: -3.503 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: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -147.626748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.626748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.626748 (E_RNA) where: Base-Base interactions energy: -76.650 where: short stacking energy: -41.020 Base-Backbone interact. energy: 0.105 local terms energy: -71.081375 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -4.733 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: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -282.407550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.407550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.407550 (E_RNA) where: Base-Base interactions energy: -171.406 where: short stacking energy: -96.010 Base-Backbone interact. energy: -0.691 local terms energy: -110.311041 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -27.745 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: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -270.403817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.403817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.439523 (E_RNA) where: Base-Base interactions energy: -174.584 where: short stacking energy: -99.907 Base-Backbone interact. energy: -0.105 local terms energy: -95.750553 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -6.509 tors. eta vs tors. theta energy: -26.944 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: 211 Temperature: 1.000000 Total energy: -277.537292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.537292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.582172 (E_RNA) where: Base-Base interactions energy: -176.992 where: short stacking energy: -96.941 Base-Backbone interact. energy: -0.011 local terms energy: -100.579463 where: bonds (distance) C4'-P energy: -13.459 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -28.132 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: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -268.996630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.996630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.000134 (E_RNA) where: Base-Base interactions energy: -165.404 where: short stacking energy: -93.322 Base-Backbone interact. energy: -0.044 local terms energy: -103.552055 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -27.139 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: 211 Temperature: 1.100000 Total energy: -261.056125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.056125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.264593 (E_RNA) where: Base-Base interactions energy: -163.456 where: short stacking energy: -94.824 Base-Backbone interact. energy: -0.000 local terms energy: -97.808352 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -29.305 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -166.716811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.716811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.831188 (E_RNA) where: Base-Base interactions energy: -82.537 where: short stacking energy: -51.499 Base-Backbone interact. energy: -0.077 local terms energy: -84.217367 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -15.854 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -13.530 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: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -153.804381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.804381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.804381 (E_RNA) where: Base-Base interactions energy: -82.195 where: short stacking energy: -51.135 Base-Backbone interact. energy: -0.478 local terms energy: -71.131273 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -7.136 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: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -162.658247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.658247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.682457 (E_RNA) where: Base-Base interactions energy: -88.965 where: short stacking energy: -58.608 Base-Backbone interact. energy: 1.118 local terms energy: -74.835297 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -14.062 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -9.945 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -141.649819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.649819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.656511 (E_RNA) where: Base-Base interactions energy: -75.567 where: short stacking energy: -41.800 Base-Backbone interact. energy: -0.142 local terms energy: -65.947682 where: bonds (distance) C4'-P energy: -9.456 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -4.645 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -134.358745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.358745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.405578 (E_RNA) where: Base-Base interactions energy: -71.236 where: short stacking energy: -42.669 Base-Backbone interact. energy: -0.157 local terms energy: -63.012577 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -6.561 tors. eta vs tors. theta energy: -2.767 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: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -296.093169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.093169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.097256 (E_RNA) where: Base-Base interactions energy: -178.632 where: short stacking energy: -107.913 Base-Backbone interact. energy: 2.725 local terms energy: -120.190123 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -31.817 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -286.014409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.014409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.237062 (E_RNA) where: Base-Base interactions energy: -175.346 where: short stacking energy: -97.263 Base-Backbone interact. energy: -0.722 local terms energy: -110.168810 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -31.907 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: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -280.519931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.519931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.723443 (E_RNA) where: Base-Base interactions energy: -180.315 where: short stacking energy: -99.370 Base-Backbone interact. energy: -0.111 local terms energy: -100.297630 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -24.758 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: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -272.778397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.778397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.778397 (E_RNA) where: Base-Base interactions energy: -166.064 where: short stacking energy: -87.587 Base-Backbone interact. energy: -0.609 local terms energy: -106.105415 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -27.634 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: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -266.328275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.328275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.328275 (E_RNA) where: Base-Base interactions energy: -162.606 where: short stacking energy: -83.110 Base-Backbone interact. energy: -0.086 local terms energy: -103.636367 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -13.215 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -27.451 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: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -161.150843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.150843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.150843 (E_RNA) where: Base-Base interactions energy: -81.390 where: short stacking energy: -51.783 Base-Backbone interact. energy: 0.383 local terms energy: -80.144298 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -5.756 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: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -232.634451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.634451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.815004 (E_RNA) where: Base-Base interactions energy: -143.413 where: short stacking energy: -71.257 Base-Backbone interact. energy: -0.052 local terms energy: -89.349377 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -19.217 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: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -156.809294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.809294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.863307 (E_RNA) where: Base-Base interactions energy: -83.641 where: short stacking energy: -51.520 Base-Backbone interact. energy: -0.106 local terms energy: -73.116655 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -7.132 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: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -143.925848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.925848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.074149 (E_RNA) where: Base-Base interactions energy: -78.118 where: short stacking energy: -41.858 Base-Backbone interact. energy: -0.065 local terms energy: -65.890529 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -13.991 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -4.093 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -138.636056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.636056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.642421 (E_RNA) where: Base-Base interactions energy: -79.934 where: short stacking energy: -48.501 Base-Backbone interact. energy: 0.349 local terms energy: -59.057309 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -1.174 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: 213 Temperature: 0.900000 Total energy: -304.746932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.746932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.791478 (E_RNA) where: Base-Base interactions energy: -186.159 where: short stacking energy: -108.477 Base-Backbone interact. energy: 0.572 local terms energy: -119.205313 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -34.560 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: 213 Temperature: 0.950000 Total energy: -289.497446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.497446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.497446 (E_RNA) where: Base-Base interactions energy: -179.939 where: short stacking energy: -97.352 Base-Backbone interact. energy: -0.012 local terms energy: -109.546345 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -31.314 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: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -276.720696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.720696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.774361 (E_RNA) where: Base-Base interactions energy: -172.790 where: short stacking energy: -83.481 Base-Backbone interact. energy: -0.211 local terms energy: -103.773060 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -27.382 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -261.129321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.129321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.140680 (E_RNA) where: Base-Base interactions energy: -163.239 where: short stacking energy: -81.645 Base-Backbone interact. energy: -0.140 local terms energy: -97.761553 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -18.240 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: 213 Temperature: 1.100000 Total energy: -251.845971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.845971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.845971 (E_RNA) where: Base-Base interactions energy: -158.752 where: short stacking energy: -78.506 Base-Backbone interact. energy: 0.439 local terms energy: -93.533293 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -23.883 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: 213 Temperature: 1.150000 Total energy: -234.386050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.386050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.395822 (E_RNA) where: Base-Base interactions energy: -149.379 where: short stacking energy: -73.117 Base-Backbone interact. energy: -0.111 local terms energy: -84.906379 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -23.864 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: 213 Temperature: 1.200000 Total energy: -169.951834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.951834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.998746 (E_RNA) where: Base-Base interactions energy: -104.768 where: short stacking energy: -51.079 Base-Backbone interact. energy: 1.589 local terms energy: -66.819572 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -9.300 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -144.316531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.316531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.371553 (E_RNA) where: Base-Base interactions energy: -72.016 where: short stacking energy: -36.738 Base-Backbone interact. energy: -0.104 local terms energy: -72.251811 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -14.654 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -7.303 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -137.399574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.399574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.486315 (E_RNA) where: Base-Base interactions energy: -77.528 where: short stacking energy: -48.917 Base-Backbone interact. energy: 1.028 local terms energy: -60.986568 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -13.285 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: -7.370 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -140.848800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.848800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.848800 (E_RNA) where: Base-Base interactions energy: -80.254 where: short stacking energy: -49.747 Base-Backbone interact. energy: -0.144 local terms energy: -60.451145 where: bonds (distance) C4'-P energy: -13.404 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -16.742 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -3.386 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: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -302.444537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.444537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.510336 (E_RNA) where: Base-Base interactions energy: -185.695 where: short stacking energy: -104.263 Base-Backbone interact. energy: -0.000 local terms energy: -116.814896 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -32.106 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -303.381925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.381925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.396003 (E_RNA) where: Base-Base interactions energy: -188.797 where: short stacking energy: -105.756 Base-Backbone interact. energy: -0.014 local terms energy: -114.584892 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -31.260 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: 214 Temperature: 1.000000 Total energy: -264.752303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.752303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.828913 (E_RNA) where: Base-Base interactions energy: -160.934 where: short stacking energy: -88.028 Base-Backbone interact. energy: -0.096 local terms energy: -103.799343 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -22.919 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -263.705939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.705939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.711414 (E_RNA) where: Base-Base interactions energy: -167.301 where: short stacking energy: -80.968 Base-Backbone interact. energy: -0.020 local terms energy: -96.390904 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -22.965 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: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -257.490533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.490533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.528023 (E_RNA) where: Base-Base interactions energy: -165.251 where: short stacking energy: -98.921 Base-Backbone interact. energy: -0.006 local terms energy: -92.271259 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -1.043 tors. eta vs tors. theta energy: -28.691 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: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -227.816070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.816070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.862235 (E_RNA) where: Base-Base interactions energy: -140.092 where: short stacking energy: -71.840 Base-Backbone interact. energy: -0.205 local terms energy: -87.565591 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -12.920 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -21.895 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: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -149.659027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.659027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.659027 (E_RNA) where: Base-Base interactions energy: -87.885 where: short stacking energy: -43.130 Base-Backbone interact. energy: -0.189 local terms energy: -61.585243 where: bonds (distance) C4'-P energy: -13.189 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -6.491 tors. eta vs tors. theta energy: -1.951 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: 8, replica: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -162.823644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.823644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.904368 (E_RNA) where: Base-Base interactions energy: -83.584 where: short stacking energy: -43.660 Base-Backbone interact. energy: -0.105 local terms energy: -79.215358 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -11.758 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -147.222483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.222483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.228651 (E_RNA) where: Base-Base interactions energy: -83.458 where: short stacking energy: -42.999 Base-Backbone interact. energy: -0.316 local terms energy: -63.454642 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -14.407 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -5.288 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -152.360679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.360679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.360679 (E_RNA) where: Base-Base interactions energy: -73.235 where: short stacking energy: -38.242 Base-Backbone interact. energy: -0.117 local terms energy: -79.008125 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -12.090 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: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -297.611752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.611752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.628170 (E_RNA) where: Base-Base interactions energy: -186.758 where: short stacking energy: -105.366 Base-Backbone interact. energy: -0.095 local terms energy: -110.774691 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -31.025 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: 215 Temperature: 0.950000 Total energy: -304.496446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.496446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.496446 (E_RNA) where: Base-Base interactions energy: -199.120 where: short stacking energy: -109.946 Base-Backbone interact. energy: -0.221 local terms energy: -105.155510 where: bonds (distance) C4'-P energy: -13.789 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -29.814 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: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -268.152385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.152385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.336058 (E_RNA) where: Base-Base interactions energy: -164.435 where: short stacking energy: -99.534 Base-Backbone interact. energy: 0.096 local terms energy: -103.997548 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -27.613 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -255.614919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.614919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.614919 (E_RNA) where: Base-Base interactions energy: -168.904 where: short stacking energy: -84.737 Base-Backbone interact. energy: -0.146 local terms energy: -86.565009 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -19.440 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -259.292565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.292565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.384332 (E_RNA) where: Base-Base interactions energy: -159.907 where: short stacking energy: -86.377 Base-Backbone interact. energy: -0.156 local terms energy: -99.321016 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -26.411 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: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -242.196398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.196398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.218271 (E_RNA) where: Base-Base interactions energy: -147.405 where: short stacking energy: -78.605 Base-Backbone interact. energy: -0.118 local terms energy: -94.695296 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -19.903 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -179.291669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.291669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.291669 (E_RNA) where: Base-Base interactions energy: -100.006 where: short stacking energy: -59.257 Base-Backbone interact. energy: -0.119 local terms energy: -79.167078 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -4.608 tors. eta vs tors. theta energy: -12.496 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -144.595979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.595979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.604039 (E_RNA) where: Base-Base interactions energy: -68.689 where: short stacking energy: -41.710 Base-Backbone interact. energy: -0.059 local terms energy: -75.855912 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -5.263 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: 215 Temperature: 1.300000 Total energy: -143.857873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.857873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.040342 (E_RNA) where: Base-Base interactions energy: -69.211 where: short stacking energy: -39.438 Base-Backbone interact. energy: -0.244 local terms energy: -74.584981 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -3.107 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: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -155.065850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.065850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.070420 (E_RNA) where: Base-Base interactions energy: -74.967 where: short stacking energy: -47.990 Base-Backbone interact. energy: -0.377 local terms energy: -79.726075 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -13.010 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -10.262 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: 216 Temperature: 0.900000 Total energy: -304.918574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.918574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.918574 (E_RNA) where: Base-Base interactions energy: -189.374 where: short stacking energy: -106.738 Base-Backbone interact. energy: -0.054 local terms energy: -115.490952 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -33.071 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: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -302.604004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.604004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.604004 (E_RNA) where: Base-Base interactions energy: -188.619 where: short stacking energy: -104.069 Base-Backbone interact. energy: -0.126 local terms energy: -113.859786 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -34.341 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: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -265.265239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.265239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.265239 (E_RNA) where: Base-Base interactions energy: -164.305 where: short stacking energy: -88.177 Base-Backbone interact. energy: -0.312 local terms energy: -100.648518 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -21.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -261.327200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.327200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.327200 (E_RNA) where: Base-Base interactions energy: -162.345 where: short stacking energy: -95.492 Base-Backbone interact. energy: -0.076 local terms energy: -98.906112 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -15.471 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: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -248.755833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.755833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.074385 (E_RNA) where: Base-Base interactions energy: -157.808 where: short stacking energy: -90.051 Base-Backbone interact. energy: -0.100 local terms energy: -91.166272 where: bonds (distance) C4'-P energy: -12.667 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -27.260 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: 6, replica: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -257.042702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.042702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.042702 (E_RNA) where: Base-Base interactions energy: -157.944 where: short stacking energy: -88.973 Base-Backbone interact. energy: -0.190 local terms energy: -98.909113 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -28.422 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: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -161.211298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.211298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.211298 (E_RNA) where: Base-Base interactions energy: -86.445 where: short stacking energy: -54.447 Base-Backbone interact. energy: -0.000 local terms energy: -74.766504 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -15.073 flat angles C4'-P-C4' energy: -14.786 flat angles P-C4'-P energy: -14.415 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: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -159.429954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.429954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.463406 (E_RNA) where: Base-Base interactions energy: -85.261 where: short stacking energy: -51.931 Base-Backbone interact. energy: -0.415 local terms energy: -73.787282 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -10.121 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: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -158.875776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.875776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.875776 (E_RNA) where: Base-Base interactions energy: -85.076 where: short stacking energy: -51.120 Base-Backbone interact. energy: -0.540 local terms energy: -73.259712 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -8.670 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: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -153.051946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.051946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.301232 (E_RNA) where: Base-Base interactions energy: -75.769 where: short stacking energy: -46.689 Base-Backbone interact. energy: -0.119 local terms energy: -77.413353 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -8.956 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: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -310.457271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.457271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.559165 (E_RNA) where: Base-Base interactions energy: -188.906 where: short stacking energy: -114.748 Base-Backbone interact. energy: -0.004 local terms energy: -121.649628 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -32.490 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: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -277.638987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.638987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.646247 (E_RNA) where: Base-Base interactions energy: -171.808 where: short stacking energy: -89.681 Base-Backbone interact. energy: -0.342 local terms energy: -105.495437 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -25.693 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: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -279.243631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.243631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.247678 (E_RNA) where: Base-Base interactions energy: -175.792 where: short stacking energy: -92.527 Base-Backbone interact. energy: 0.128 local terms energy: -103.583540 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -27.934 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -271.248569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.248569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.258057 (E_RNA) where: Base-Base interactions energy: -165.665 where: short stacking energy: -85.371 Base-Backbone interact. energy: -0.019 local terms energy: -105.573252 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -26.854 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: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -229.868460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.868460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.868460 (E_RNA) where: Base-Base interactions energy: -142.947 where: short stacking energy: -74.479 Base-Backbone interact. energy: -0.023 local terms energy: -86.899126 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -16.185 Dist. restrs. and SS energy: -0.000 (S_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: 217 Temperature: 1.150000 Total energy: -247.178231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.178231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.178231 (E_RNA) where: Base-Base interactions energy: -150.440 where: short stacking energy: -85.673 Base-Backbone interact. energy: -0.127 local terms energy: -96.611267 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -24.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -163.211357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.211357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.211357 (E_RNA) where: Base-Base interactions energy: -83.598 where: short stacking energy: -51.555 Base-Backbone interact. energy: -0.262 local terms energy: -79.350795 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -12.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -140.146688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.146688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.159148 (E_RNA) where: Base-Base interactions energy: -73.262 where: short stacking energy: -46.697 Base-Backbone interact. energy: -0.106 local terms energy: -66.791189 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -12.939 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -8.483 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: 217 Temperature: 1.300000 Total energy: -141.036394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.036394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.199667 (E_RNA) where: Base-Base interactions energy: -77.553 where: short stacking energy: -40.452 Base-Backbone interact. energy: -0.299 local terms energy: -63.348515 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -15.919 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -4.137 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: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -144.315694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.315694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.469517 (E_RNA) where: Base-Base interactions energy: -73.021 where: short stacking energy: -49.695 Base-Backbone interact. energy: -0.835 local terms energy: -70.614008 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -6.412 tors. eta vs tors. theta energy: -6.311 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: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -287.181473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.181473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.185014 (E_RNA) where: Base-Base interactions energy: -176.817 where: short stacking energy: -94.606 Base-Backbone interact. energy: -0.079 local terms energy: -110.288227 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -30.147 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: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -287.118316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.118316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.118316 (E_RNA) where: Base-Base interactions energy: -185.174 where: short stacking energy: -107.489 Base-Backbone interact. energy: -0.031 local terms energy: -101.913212 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -32.555 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: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -279.468283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.468283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.468283 (E_RNA) where: Base-Base interactions energy: -176.354 where: short stacking energy: -95.484 Base-Backbone interact. energy: -0.011 local terms energy: -103.103650 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -28.976 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: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -269.994121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.994121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.009843 (E_RNA) where: Base-Base interactions energy: -162.664 where: short stacking energy: -86.903 Base-Backbone interact. energy: -0.042 local terms energy: -107.304513 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -25.265 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: 218 Temperature: 1.100000 Total energy: -250.025332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.025332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.025332 (E_RNA) where: Base-Base interactions energy: -152.577 where: short stacking energy: -75.997 Base-Backbone interact. energy: -0.097 local terms energy: -97.351765 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -8.837 tors. eta vs tors. theta energy: -25.221 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: 6, replica: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -206.387620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.387620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.387620 (E_RNA) where: Base-Base interactions energy: -123.077 where: short stacking energy: -64.870 Base-Backbone interact. energy: -0.162 local terms energy: -83.149095 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -16.130 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: 7, replica: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -157.888825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.888825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.949992 (E_RNA) where: Base-Base interactions energy: -85.863 where: short stacking energy: -58.011 Base-Backbone interact. energy: 0.109 local terms energy: -72.196485 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -12.685 flat angles C4'-P-C4' energy: -13.801 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -15.797 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -142.746278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.746278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.746278 (E_RNA) where: Base-Base interactions energy: -76.962 where: short stacking energy: -42.812 Base-Backbone interact. energy: -0.942 local terms energy: -64.842149 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -11.547 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -4.412 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: 9, replica: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -141.658062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.658062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.660336 (E_RNA) where: Base-Base interactions energy: -67.835 where: short stacking energy: -37.160 Base-Backbone interact. energy: -0.277 local terms energy: -73.548782 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -6.491 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -131.896649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.896649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.896649 (E_RNA) where: Base-Base interactions energy: -69.535 where: short stacking energy: -40.820 Base-Backbone interact. energy: -0.029 local terms energy: -62.332368 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -3.028 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: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -287.398271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.398271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.398271 (E_RNA) where: Base-Base interactions energy: -182.790 where: short stacking energy: -103.742 Base-Backbone interact. energy: -0.008 local terms energy: -104.600489 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -25.896 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: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -283.105277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.105277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.105277 (E_RNA) where: Base-Base interactions energy: -182.414 where: short stacking energy: -103.883 Base-Backbone interact. energy: -0.317 local terms energy: -100.373889 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -28.855 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: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -275.139843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.139843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.139843 (E_RNA) where: Base-Base interactions energy: -170.781 where: short stacking energy: -96.410 Base-Backbone interact. energy: -0.037 local terms energy: -104.321617 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -26.565 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: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -255.620340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.620340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.943817 (E_RNA) where: Base-Base interactions energy: -165.683 where: short stacking energy: -91.072 Base-Backbone interact. energy: -0.085 local terms energy: -90.176435 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -9.766 tors. eta vs tors. theta energy: -23.523 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -245.488341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.488341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.623660 (E_RNA) where: Base-Base interactions energy: -154.391 where: short stacking energy: -76.677 Base-Backbone interact. energy: 0.297 local terms energy: -91.530515 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -22.021 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -216.886241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.886241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.085989 (E_RNA) where: Base-Base interactions energy: -140.015 where: short stacking energy: -72.999 Base-Backbone interact. energy: -0.111 local terms energy: -76.960399 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -11.907 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -20.982 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: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -160.811659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.811659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.811659 (E_RNA) where: Base-Base interactions energy: -81.231 where: short stacking energy: -50.933 Base-Backbone interact. energy: 0.539 local terms energy: -80.120104 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -14.869 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -11.489 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: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -159.948554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.948554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.069750 (E_RNA) where: Base-Base interactions energy: -84.355 where: short stacking energy: -48.788 Base-Backbone interact. energy: -0.214 local terms energy: -75.500574 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -6.713 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: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -134.650259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.650259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.689700 (E_RNA) where: Base-Base interactions energy: -63.746 where: short stacking energy: -37.006 Base-Backbone interact. energy: -0.105 local terms energy: -70.839294 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -15.720 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -4.641 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: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -137.793086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.793086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.814040 (E_RNA) where: Base-Base interactions energy: -57.940 where: short stacking energy: -30.604 Base-Backbone interact. energy: -0.445 local terms energy: -79.428856 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -5.245 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: 220 Temperature: 0.900000 Total energy: -291.389572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.389572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.389572 (E_RNA) where: Base-Base interactions energy: -177.940 where: short stacking energy: -94.079 Base-Backbone interact. energy: -0.354 local terms energy: -113.095997 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -31.168 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: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -288.337738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.337738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.337738 (E_RNA) where: Base-Base interactions energy: -179.954 where: short stacking energy: -102.933 Base-Backbone interact. energy: 0.346 local terms energy: -108.729998 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -28.781 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: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -292.176402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.176402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.235596 (E_RNA) where: Base-Base interactions energy: -184.584 where: short stacking energy: -101.392 Base-Backbone interact. energy: -0.078 local terms energy: -107.574043 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -29.211 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: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -274.266733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.266733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.345277 (E_RNA) where: Base-Base interactions energy: -170.205 where: short stacking energy: -98.036 Base-Backbone interact. energy: 0.425 local terms energy: -104.565914 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -30.172 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: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -256.702776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.702776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.750953 (E_RNA) where: Base-Base interactions energy: -152.507 where: short stacking energy: -83.241 Base-Backbone interact. energy: 1.441 local terms energy: -105.684889 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -24.150 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: 220 Temperature: 1.150000 Total energy: -235.314748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.314748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.314748 (E_RNA) where: Base-Base interactions energy: -144.807 where: short stacking energy: -71.198 Base-Backbone interact. energy: -0.643 local terms energy: -89.863876 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -19.007 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: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -146.165309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.165309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.173793 (E_RNA) where: Base-Base interactions energy: -69.760 where: short stacking energy: -49.450 Base-Backbone interact. energy: -0.038 local terms energy: -76.376097 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -18.303 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -7.677 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -155.493439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.493439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.493439 (E_RNA) where: Base-Base interactions energy: -80.616 where: short stacking energy: -47.900 Base-Backbone interact. energy: -1.374 local terms energy: -73.503545 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -7.157 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: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -159.343015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.343015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.343015 (E_RNA) where: Base-Base interactions energy: -90.509 where: short stacking energy: -44.662 Base-Backbone interact. energy: 0.377 local terms energy: -69.211534 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -2.908 tors. eta vs tors. theta energy: -5.748 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: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -156.935374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.935374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.935374 (E_RNA) where: Base-Base interactions energy: -90.842 where: short stacking energy: -44.154 Base-Backbone interact. energy: -0.220 local terms energy: -65.873699 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -15.742 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -2.792 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: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -276.214889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.214889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.318403 (E_RNA) where: Base-Base interactions energy: -169.224 where: short stacking energy: -96.079 Base-Backbone interact. energy: -0.220 local terms energy: -106.874783 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -28.841 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: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -273.456425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.456425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.551752 (E_RNA) where: Base-Base interactions energy: -163.364 where: short stacking energy: -89.949 Base-Backbone interact. energy: -0.005 local terms energy: -110.182953 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -28.019 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -279.537270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.537270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.553401 (E_RNA) where: Base-Base interactions energy: -179.114 where: short stacking energy: -104.206 Base-Backbone interact. energy: -0.098 local terms energy: -100.341435 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -27.624 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: 221 Temperature: 1.050000 Total energy: -262.043445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.043445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.043445 (E_RNA) where: Base-Base interactions energy: -162.467 where: short stacking energy: -89.365 Base-Backbone interact. energy: 0.065 local terms energy: -99.640936 where: bonds (distance) C4'-P energy: -10.212 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -27.928 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: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -265.008386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.008386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.008386 (E_RNA) where: Base-Base interactions energy: -163.610 where: short stacking energy: -93.160 Base-Backbone interact. energy: -0.111 local terms energy: -101.287645 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -28.946 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: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -249.383294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.383294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.383294 (E_RNA) where: Base-Base interactions energy: -156.649 where: short stacking energy: -82.268 Base-Backbone interact. energy: -0.202 local terms energy: -92.532286 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -9.631 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: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -163.847164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.847164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.858371 (E_RNA) where: Base-Base interactions energy: -87.533 where: short stacking energy: -49.143 Base-Backbone interact. energy: 0.111 local terms energy: -76.436835 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -9.917 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: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -167.179662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.179662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.213807 (E_RNA) where: Base-Base interactions energy: -89.390 where: short stacking energy: -48.719 Base-Backbone interact. energy: -0.420 local terms energy: -77.403154 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -10.600 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: 221 Temperature: 1.300000 Total energy: -135.795137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.795137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.829580 (E_RNA) where: Base-Base interactions energy: -68.685 where: short stacking energy: -31.688 Base-Backbone interact. energy: -0.066 local terms energy: -67.079013 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: 5.022 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -154.310290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.310290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.333537 (E_RNA) where: Base-Base interactions energy: -76.764 where: short stacking energy: -43.125 Base-Backbone interact. energy: -0.100 local terms energy: -77.469612 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -8.959 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: 222 Temperature: 0.900000 Total energy: -288.915436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.915436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.916003 (E_RNA) where: Base-Base interactions energy: -177.754 where: short stacking energy: -100.809 Base-Backbone interact. energy: 1.203 local terms energy: -112.365073 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -28.974 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -273.558232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.558232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.607372 (E_RNA) where: Base-Base interactions energy: -171.631 where: short stacking energy: -91.551 Base-Backbone interact. energy: -0.002 local terms energy: -101.974434 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -27.176 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: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -264.882425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.882425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.882425 (E_RNA) where: Base-Base interactions energy: -170.114 where: short stacking energy: -92.774 Base-Backbone interact. energy: 0.296 local terms energy: -95.064603 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -26.156 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: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -274.393337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.393337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.529196 (E_RNA) where: Base-Base interactions energy: -169.879 where: short stacking energy: -91.029 Base-Backbone interact. energy: -0.107 local terms energy: -104.543324 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -24.385 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: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -241.637697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.637697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.737969 (E_RNA) where: Base-Base interactions energy: -156.033 where: short stacking energy: -86.980 Base-Backbone interact. energy: 3.754 local terms energy: -89.458836 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -12.960 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -23.708 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: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -250.853879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.853879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.853879 (E_RNA) where: Base-Base interactions energy: -161.160 where: short stacking energy: -88.357 Base-Backbone interact. energy: -0.154 local terms energy: -89.539575 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -22.625 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -165.650840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.650840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.656513 (E_RNA) where: Base-Base interactions energy: -87.141 where: short stacking energy: -55.979 Base-Backbone interact. energy: -0.123 local terms energy: -78.392277 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -7.813 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -142.604861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.604861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.710132 (E_RNA) where: Base-Base interactions energy: -77.789 where: short stacking energy: -52.616 Base-Backbone interact. energy: -0.400 local terms energy: -64.521250 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -3.121 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: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -151.825454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.825454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.825454 (E_RNA) where: Base-Base interactions energy: -73.236 where: short stacking energy: -44.860 Base-Backbone interact. energy: -0.555 local terms energy: -78.034303 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -10.131 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: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -135.922826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.922826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.924618 (E_RNA) where: Base-Base interactions energy: -80.609 where: short stacking energy: -38.596 Base-Backbone interact. energy: -0.280 local terms energy: -55.035527 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -6.810 flat angles P-C4'-P energy: -7.681 tors. eta vs tors. theta energy: -3.274 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: 223 Temperature: 0.900000 Total energy: -297.914347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.914347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.914347 (E_RNA) where: Base-Base interactions energy: -188.731 where: short stacking energy: -99.516 Base-Backbone interact. energy: -0.009 local terms energy: -109.173964 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -29.543 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: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -274.072460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.072460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.075374 (E_RNA) where: Base-Base interactions energy: -161.954 where: short stacking energy: -84.138 Base-Backbone interact. energy: -0.013 local terms energy: -112.108670 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -24.985 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: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -271.202966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.202966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.202966 (E_RNA) where: Base-Base interactions energy: -169.132 where: short stacking energy: -94.779 Base-Backbone interact. energy: -0.008 local terms energy: -102.063806 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -25.914 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: 4, replica: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -262.329199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.329199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.329199 (E_RNA) where: Base-Base interactions energy: -166.163 where: short stacking energy: -92.946 Base-Backbone interact. energy: -0.033 local terms energy: -96.133387 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -24.756 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: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -246.276625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.276625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.313289 (E_RNA) where: Base-Base interactions energy: -147.563 where: short stacking energy: -84.194 Base-Backbone interact. energy: 1.346 local terms energy: -100.096821 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -24.085 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -243.252132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.252132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.258822 (E_RNA) where: Base-Base interactions energy: -151.881 where: short stacking energy: -86.991 Base-Backbone interact. energy: -0.000 local terms energy: -91.377164 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -22.394 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: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -166.196556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.196556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.220196 (E_RNA) where: Base-Base interactions energy: -90.286 where: short stacking energy: -46.267 Base-Backbone interact. energy: 0.250 local terms energy: -76.184099 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -6.664 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: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -152.196841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.196841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.196841 (E_RNA) where: Base-Base interactions energy: -89.746 where: short stacking energy: -49.151 Base-Backbone interact. energy: 0.979 local terms energy: -63.430155 where: bonds (distance) C4'-P energy: -12.112 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -14.768 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -4.453 Dist. restrs. and SS energy: -0.000 (S_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: 223 Temperature: 1.300000 Total energy: -146.656674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.656674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.656674 (E_RNA) where: Base-Base interactions energy: -81.402 where: short stacking energy: -56.033 Base-Backbone interact. energy: -0.390 local terms energy: -64.865350 where: bonds (distance) C4'-P energy: -10.964 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -6.929 tors. eta vs tors. theta energy: -12.436 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: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -149.706844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.706844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.811185 (E_RNA) where: Base-Base interactions energy: -80.762 where: short stacking energy: -45.282 Base-Backbone interact. energy: 0.785 local terms energy: -69.834482 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -7.299 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: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -297.247221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.247221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.247221 (E_RNA) where: Base-Base interactions energy: -183.522 where: short stacking energy: -106.815 Base-Backbone interact. energy: -0.005 local terms energy: -113.720302 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -34.409 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: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -288.254600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.254600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.322172 (E_RNA) where: Base-Base interactions energy: -184.296 where: short stacking energy: -106.600 Base-Backbone interact. energy: 0.587 local terms energy: -104.612466 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -32.241 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -275.590775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.590775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.655262 (E_RNA) where: Base-Base interactions energy: -169.966 where: short stacking energy: -96.109 Base-Backbone interact. energy: -0.027 local terms energy: -105.662666 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -26.524 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: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -267.522089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.522089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.522089 (E_RNA) where: Base-Base interactions energy: -162.988 where: short stacking energy: -86.797 Base-Backbone interact. energy: 0.162 local terms energy: -104.695615 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -7.627 tors. eta vs tors. theta energy: -31.115 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: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -260.405769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.405769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.405769 (E_RNA) where: Base-Base interactions energy: -164.696 where: short stacking energy: -88.256 Base-Backbone interact. energy: 0.118 local terms energy: -95.827053 where: bonds (distance) C4'-P energy: -13.445 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -25.071 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: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -242.474838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.474838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.474838 (E_RNA) where: Base-Base interactions energy: -151.835 where: short stacking energy: -83.365 Base-Backbone interact. energy: -0.154 local terms energy: -90.485870 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -25.140 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: 7, replica: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -176.729490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.729490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.729490 (E_RNA) where: Base-Base interactions energy: -98.274 where: short stacking energy: -48.094 Base-Backbone interact. energy: -0.363 local terms energy: -78.092048 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -11.940 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: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -169.240074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.240074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.240074 (E_RNA) where: Base-Base interactions energy: -85.795 where: short stacking energy: -47.316 Base-Backbone interact. energy: -1.299 local terms energy: -82.145813 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: -13.436 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: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -137.711477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.711477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.712083 (E_RNA) where: Base-Base interactions energy: -76.748 where: short stacking energy: -43.737 Base-Backbone interact. energy: -0.248 local terms energy: -60.715708 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -6.966 tors. eta vs tors. theta energy: -2.144 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: 224 Temperature: 1.350000 Total energy: -130.972180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.972180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.978501 (E_RNA) where: Base-Base interactions energy: -66.739 where: short stacking energy: -39.080 Base-Backbone interact. energy: 0.060 local terms energy: -64.299574 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -4.088 tors. eta vs tors. theta energy: -7.690 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: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -297.934578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.934578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.011276 (E_RNA) where: Base-Base interactions energy: -185.997 where: short stacking energy: -102.404 Base-Backbone interact. energy: -0.033 local terms energy: -111.981806 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -32.435 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: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -276.059520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.059520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.211883 (E_RNA) where: Base-Base interactions energy: -167.123 where: short stacking energy: -91.701 Base-Backbone interact. energy: -0.006 local terms energy: -109.082722 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -32.357 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: 3, replica: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -283.090775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.090775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.090775 (E_RNA) where: Base-Base interactions energy: -177.518 where: short stacking energy: -96.326 Base-Backbone interact. energy: -0.018 local terms energy: -105.555078 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -17.443 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: 225 Temperature: 1.050000 Total energy: -270.491929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.491929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.766791 (E_RNA) where: Base-Base interactions energy: -166.105 where: short stacking energy: -84.890 Base-Backbone interact. energy: -0.061 local terms energy: -104.600605 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -24.447 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: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -249.519954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.519954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.538150 (E_RNA) where: Base-Base interactions energy: -149.969 where: short stacking energy: -84.729 Base-Backbone interact. energy: 0.363 local terms energy: -99.932172 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -22.120 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: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -248.443218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.443218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.446342 (E_RNA) where: Base-Base interactions energy: -148.826 where: short stacking energy: -90.635 Base-Backbone interact. energy: -0.108 local terms energy: -99.512218 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -24.927 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: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -156.293911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.293911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.296140 (E_RNA) where: Base-Base interactions energy: -82.954 where: short stacking energy: -37.940 Base-Backbone interact. energy: -0.335 local terms energy: -73.007169 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -8.192 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -146.098608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.098608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.098608 (E_RNA) where: Base-Base interactions energy: -77.077 where: short stacking energy: -50.252 Base-Backbone interact. energy: -0.403 local terms energy: -68.618717 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -11.836 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -2.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -148.059776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.059776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.067821 (E_RNA) where: Base-Base interactions energy: -88.295 where: short stacking energy: -36.827 Base-Backbone interact. energy: 0.023 local terms energy: -59.796143 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -11.970 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -1.148 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -137.767929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.767929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.767929 (E_RNA) where: Base-Base interactions energy: -77.883 where: short stacking energy: -39.104 Base-Backbone interact. energy: 0.391 local terms energy: -60.276382 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -13.340 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -0.210 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: 1, replica: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -298.521988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.521988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.575778 (E_RNA) where: Base-Base interactions energy: -184.593 where: short stacking energy: -110.104 Base-Backbone interact. energy: -0.035 local terms energy: -113.947421 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -31.888 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: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -280.293429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.293429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.568642 (E_RNA) where: Base-Base interactions energy: -172.116 where: short stacking energy: -102.812 Base-Backbone interact. energy: -0.002 local terms energy: -108.451072 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -25.407 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: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -270.466226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.466226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.466226 (E_RNA) where: Base-Base interactions energy: -163.343 where: short stacking energy: -90.798 Base-Backbone interact. energy: -0.012 local terms energy: -107.110837 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -23.397 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: 4, replica: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -259.025276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.025276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.132451 (E_RNA) where: Base-Base interactions energy: -161.590 where: short stacking energy: -95.049 Base-Backbone interact. energy: -0.057 local terms energy: -97.485359 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -28.740 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: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -262.382797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.382797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.554941 (E_RNA) where: Base-Base interactions energy: -161.992 where: short stacking energy: -84.052 Base-Backbone interact. energy: -0.149 local terms energy: -100.413844 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -24.095 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: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -253.269844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.269844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.269844 (E_RNA) where: Base-Base interactions energy: -161.147 where: short stacking energy: -86.501 Base-Backbone interact. energy: -0.281 local terms energy: -91.840951 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -27.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -146.837237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.837237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.837237 (E_RNA) where: Base-Base interactions energy: -76.316 where: short stacking energy: -51.246 Base-Backbone interact. energy: -0.317 local terms energy: -70.204118 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -10.392 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: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -144.674336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.674336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.816092 (E_RNA) where: Base-Base interactions energy: -73.454 where: short stacking energy: -41.287 Base-Backbone interact. energy: 0.407 local terms energy: -71.770024 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -5.338 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: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -161.347801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.347801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.354690 (E_RNA) where: Base-Base interactions energy: -85.005 where: short stacking energy: -50.648 Base-Backbone interact. energy: -0.459 local terms energy: -75.890643 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -8.195 tors. eta vs tors. theta energy: -8.895 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -138.653623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.653623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.673678 (E_RNA) where: Base-Base interactions energy: -66.292 where: short stacking energy: -34.887 Base-Backbone interact. energy: -0.214 local terms energy: -72.167674 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -17.324 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -2.769 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -293.784992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.784992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.784992 (E_RNA) where: Base-Base interactions energy: -188.146 where: short stacking energy: -104.992 Base-Backbone interact. energy: -0.097 local terms energy: -105.542369 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -30.979 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: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -281.753438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.753438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.753438 (E_RNA) where: Base-Base interactions energy: -172.883 where: short stacking energy: -103.126 Base-Backbone interact. energy: -0.160 local terms energy: -108.710141 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -29.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -270.984273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.984273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.028614 (E_RNA) where: Base-Base interactions energy: -166.660 where: short stacking energy: -89.979 Base-Backbone interact. energy: -0.036 local terms energy: -104.333064 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -26.912 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: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -256.225465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.225465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.242499 (E_RNA) where: Base-Base interactions energy: -150.301 where: short stacking energy: -82.666 Base-Backbone interact. energy: -0.141 local terms energy: -105.800849 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -24.844 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: 227 Temperature: 1.100000 Total energy: -258.816767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.816767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.816767 (E_RNA) where: Base-Base interactions energy: -153.975 where: short stacking energy: -83.130 Base-Backbone interact. energy: -0.012 local terms energy: -104.829831 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -27.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -255.499476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.499476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.582950 (E_RNA) where: Base-Base interactions energy: -156.494 where: short stacking energy: -78.710 Base-Backbone interact. energy: -0.215 local terms energy: -98.873859 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -23.823 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: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -155.013871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.013871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.298245 (E_RNA) where: Base-Base interactions energy: -80.011 where: short stacking energy: -45.367 Base-Backbone interact. energy: -0.123 local terms energy: -75.164735 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -14.515 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -8.447 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: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -145.590068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.590068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.714274 (E_RNA) where: Base-Base interactions energy: -72.674 where: short stacking energy: -42.028 Base-Backbone interact. energy: 0.629 local terms energy: -73.669270 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -6.347 tors. eta vs tors. theta energy: -0.419 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: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -157.099655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.099655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.121349 (E_RNA) where: Base-Base interactions energy: -87.872 where: short stacking energy: -43.459 Base-Backbone interact. energy: 1.322 local terms energy: -70.571283 where: bonds (distance) C4'-P energy: -13.061 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -5.844 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: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -137.663668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.663668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.663668 (E_RNA) where: Base-Base interactions energy: -68.098 where: short stacking energy: -35.599 Base-Backbone interact. energy: -0.108 local terms energy: -69.457463 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -7.304 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: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -293.050497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.050497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.161253 (E_RNA) where: Base-Base interactions energy: -183.241 where: short stacking energy: -100.506 Base-Backbone interact. energy: 0.770 local terms energy: -110.690501 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -25.931 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: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -284.704063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.704063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.704063 (E_RNA) where: Base-Base interactions energy: -178.914 where: short stacking energy: -103.122 Base-Backbone interact. energy: -0.044 local terms energy: -105.745216 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -30.558 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: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -265.734041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.734041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.797841 (E_RNA) where: Base-Base interactions energy: -170.032 where: short stacking energy: -92.074 Base-Backbone interact. energy: -0.062 local terms energy: -95.703648 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -24.934 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: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -261.827892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.827892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.870164 (E_RNA) where: Base-Base interactions energy: -157.657 where: short stacking energy: -91.119 Base-Backbone interact. energy: -0.014 local terms energy: -104.198336 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -23.392 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: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -254.015457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.015457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.034559 (E_RNA) where: Base-Base interactions energy: -161.863 where: short stacking energy: -87.122 Base-Backbone interact. energy: -0.075 local terms energy: -92.096436 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -14.524 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -21.741 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -255.639239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.639239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.639239 (E_RNA) where: Base-Base interactions energy: -163.204 where: short stacking energy: -86.453 Base-Backbone interact. energy: -0.094 local terms energy: -92.340757 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -23.399 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: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -152.895132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.895132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.230672 (E_RNA) where: Base-Base interactions energy: -75.248 where: short stacking energy: -52.529 Base-Backbone interact. energy: -0.226 local terms energy: -77.756036 where: bonds (distance) C4'-P energy: -13.492 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -16.999 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -10.183 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: 8, replica: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -146.199816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.199816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.218266 (E_RNA) where: Base-Base interactions energy: -76.013 where: short stacking energy: -48.727 Base-Backbone interact. energy: -0.153 local terms energy: -70.051723 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -4.852 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: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -142.725836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.725836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.115857 (E_RNA) where: Base-Base interactions energy: -70.303 where: short stacking energy: -29.954 Base-Backbone interact. energy: -0.846 local terms energy: -71.966279 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -11.962 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -0.808 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: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -136.027508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.027508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.027508 (E_RNA) where: Base-Base interactions energy: -70.573 where: short stacking energy: -45.315 Base-Backbone interact. energy: -0.205 local terms energy: -65.250197 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -16.951 flat angles P-C4'-P energy: -7.732 tors. eta vs tors. theta energy: -4.828 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: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -295.379634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.379634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.379634 (E_RNA) where: Base-Base interactions energy: -189.448 where: short stacking energy: -103.608 Base-Backbone interact. energy: 0.798 local terms energy: -106.729327 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -27.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -273.159100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.159100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.159100 (E_RNA) where: Base-Base interactions energy: -171.796 where: short stacking energy: -96.952 Base-Backbone interact. energy: 0.586 local terms energy: -101.948923 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -24.471 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: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -269.327940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.327940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.327940 (E_RNA) where: Base-Base interactions energy: -168.599 where: short stacking energy: -90.815 Base-Backbone interact. energy: -0.044 local terms energy: -100.684448 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -23.177 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: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -269.944876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.944876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.944876 (E_RNA) where: Base-Base interactions energy: -171.574 where: short stacking energy: -93.023 Base-Backbone interact. energy: -0.023 local terms energy: -98.348014 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -23.763 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: 5, replica: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -256.594126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.594126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.594126 (E_RNA) where: Base-Base interactions energy: -159.990 where: short stacking energy: -79.887 Base-Backbone interact. energy: -0.038 local terms energy: -96.566176 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -21.511 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: 6, replica: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -246.101787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.101787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.160089 (E_RNA) where: Base-Base interactions energy: -150.248 where: short stacking energy: -83.368 Base-Backbone interact. energy: 0.078 local terms energy: -95.990547 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -16.383 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -24.344 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: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -181.065833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.065833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.115758 (E_RNA) where: Base-Base interactions energy: -101.296 where: short stacking energy: -51.886 Base-Backbone interact. energy: -0.882 local terms energy: -78.937977 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -8.294 flat angles C4'-P-C4' energy: -19.080 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -16.342 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -143.811087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.811087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.841871 (E_RNA) where: Base-Base interactions energy: -73.989 where: short stacking energy: -50.187 Base-Backbone interact. energy: -0.089 local terms energy: -69.763151 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -10.373 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -134.040530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.040530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.040530 (E_RNA) where: Base-Base interactions energy: -72.962 where: short stacking energy: -44.356 Base-Backbone interact. energy: -0.394 local terms energy: -60.685039 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -14.389 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -2.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -132.469479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.469479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.477279 (E_RNA) where: Base-Base interactions energy: -71.280 where: short stacking energy: -44.086 Base-Backbone interact. energy: 0.268 local terms energy: -61.465303 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -4.431 tors. eta vs tors. theta energy: -2.755 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: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -286.246771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.246771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.314023 (E_RNA) where: Base-Base interactions energy: -174.291 where: short stacking energy: -99.797 Base-Backbone interact. energy: -0.005 local terms energy: -112.018478 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -29.344 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: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -282.120385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.120385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.120385 (E_RNA) where: Base-Base interactions energy: -175.606 where: short stacking energy: -91.244 Base-Backbone interact. energy: -0.160 local terms energy: -106.353662 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -27.876 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: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -283.917208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.917208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.917208 (E_RNA) where: Base-Base interactions energy: -175.755 where: short stacking energy: -102.675 Base-Backbone interact. energy: -0.004 local terms energy: -108.157974 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -27.856 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: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -264.200327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.200327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.200327 (E_RNA) where: Base-Base interactions energy: -163.260 where: short stacking energy: -84.007 Base-Backbone interact. energy: 0.141 local terms energy: -101.081190 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -23.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -266.291462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.291462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.291462 (E_RNA) where: Base-Base interactions energy: -162.014 where: short stacking energy: -88.995 Base-Backbone interact. energy: -0.811 local terms energy: -103.466819 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -26.594 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: 6, replica: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -244.132681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.132681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.150883 (E_RNA) where: Base-Base interactions energy: -156.139 where: short stacking energy: -83.496 Base-Backbone interact. energy: -0.003 local terms energy: -88.009320 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -11.403 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -25.454 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: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -181.058441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.058441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.198450 (E_RNA) where: Base-Base interactions energy: -104.325 where: short stacking energy: -48.869 Base-Backbone interact. energy: -0.327 local terms energy: -76.546832 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -14.175 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -9.506 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: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -148.363843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.363843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.363843 (E_RNA) where: Base-Base interactions energy: -73.326 where: short stacking energy: -47.392 Base-Backbone interact. energy: -0.295 local terms energy: -74.742570 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -4.672 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: 9, replica: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -161.279906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.279906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.498469 (E_RNA) where: Base-Base interactions energy: -81.166 where: short stacking energy: -54.436 Base-Backbone interact. energy: 0.230 local terms energy: -80.562257 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -15.277 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -9.216 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -128.731467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.731467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.731467 (E_RNA) where: Base-Base interactions energy: -61.895 where: short stacking energy: -37.930 Base-Backbone interact. energy: -0.249 local terms energy: -66.588179 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -1.735 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: 1, replica: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -304.235217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.235217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.243683 (E_RNA) where: Base-Base interactions energy: -194.380 where: short stacking energy: -114.211 Base-Backbone interact. energy: -0.007 local terms energy: -109.856408 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -32.009 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -269.036079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.036079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.363374 (E_RNA) where: Base-Base interactions energy: -165.069 where: short stacking energy: -86.425 Base-Backbone interact. energy: 0.106 local terms energy: -104.400559 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -20.421 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -267.070884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.070884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.070884 (E_RNA) where: Base-Base interactions energy: -160.709 where: short stacking energy: -88.228 Base-Backbone interact. energy: -0.007 local terms energy: -106.355034 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -25.016 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -229.919316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.919316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.938209 (E_RNA) where: Base-Base interactions energy: -137.867 where: short stacking energy: -69.782 Base-Backbone interact. energy: -0.488 local terms energy: -91.582599 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -15.592 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -254.456304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.456304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.588979 (E_RNA) where: Base-Base interactions energy: -158.215 where: short stacking energy: -89.680 Base-Backbone interact. energy: -0.061 local terms energy: -96.313117 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -26.520 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -210.810150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.810150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.831746 (E_RNA) where: Base-Base interactions energy: -124.474 where: short stacking energy: -65.126 Base-Backbone interact. energy: -0.963 local terms energy: -85.395333 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -15.230 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: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -160.272440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.272440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.282689 (E_RNA) where: Base-Base interactions energy: -82.467 where: short stacking energy: -53.334 Base-Backbone interact. energy: 0.729 local terms energy: -78.545388 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -6.526 tors. eta vs tors. theta energy: -11.933 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: 231 Temperature: 1.250000 Total energy: -161.010311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.010311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.010311 (E_RNA) where: Base-Base interactions energy: -96.608 where: short stacking energy: -55.016 Base-Backbone interact. energy: -0.120 local terms energy: -64.282130 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -13.472 flat angles C4'-P-C4' energy: -14.072 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -11.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -143.147610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.147610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.147610 (E_RNA) where: Base-Base interactions energy: -75.784 where: short stacking energy: -46.926 Base-Backbone interact. energy: -0.319 local terms energy: -67.044841 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -7.971 tors. eta vs tors. theta energy: -4.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -139.044358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.044358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.127633 (E_RNA) where: Base-Base interactions energy: -70.315 where: short stacking energy: -31.881 Base-Backbone interact. energy: 1.122 local terms energy: -69.934368 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -13.621 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: 0.655 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -285.114817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.114817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.114817 (E_RNA) where: Base-Base interactions energy: -185.323 where: short stacking energy: -103.340 Base-Backbone interact. energy: -0.028 local terms energy: -99.764388 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -27.723 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: 2, replica: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -290.282264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.282264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.282264 (E_RNA) where: Base-Base interactions energy: -179.724 where: short stacking energy: -101.349 Base-Backbone interact. energy: -0.010 local terms energy: -110.548387 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -31.044 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -283.768197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.768197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.780383 (E_RNA) where: Base-Base interactions energy: -175.584 where: short stacking energy: -96.093 Base-Backbone interact. energy: -0.005 local terms energy: -108.191034 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -30.773 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: 232 Temperature: 1.050000 Total energy: -250.079720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.079720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.218745 (E_RNA) where: Base-Base interactions energy: -155.697 where: short stacking energy: -84.944 Base-Backbone interact. energy: -0.549 local terms energy: -93.973508 where: bonds (distance) C4'-P energy: -12.982 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -26.049 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -249.959274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.959274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.959474 (E_RNA) where: Base-Base interactions energy: -146.185 where: short stacking energy: -73.107 Base-Backbone interact. energy: -0.201 local terms energy: -103.573237 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -19.332 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: 6, replica: 6 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -227.718993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.718993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.718993 (E_RNA) where: Base-Base interactions energy: -142.516 where: short stacking energy: -69.692 Base-Backbone interact. energy: -0.145 local terms energy: -85.058474 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -16.100 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: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -164.263564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.263564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.379453 (E_RNA) where: Base-Base interactions energy: -91.287 where: short stacking energy: -50.336 Base-Backbone interact. energy: -0.042 local terms energy: -73.050134 where: bonds (distance) C4'-P energy: -12.216 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -11.173 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -140.599978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.599978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.776413 (E_RNA) where: Base-Base interactions energy: -65.717 where: short stacking energy: -31.720 Base-Backbone interact. energy: -0.064 local terms energy: -74.995335 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -9.948 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -15.090 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -145.726245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.726245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.726245 (E_RNA) where: Base-Base interactions energy: -76.851 where: short stacking energy: -48.467 Base-Backbone interact. energy: -0.114 local terms energy: -68.760636 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -4.629 tors. eta vs tors. theta energy: -12.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -143.609390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.609390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.611331 (E_RNA) where: Base-Base interactions energy: -78.709 where: short stacking energy: -36.941 Base-Backbone interact. energy: -0.366 local terms energy: -64.535863 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -9.480 tors. eta vs tors. theta energy: -3.115 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: 233 Temperature: 0.900000 Total energy: -292.710157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.710157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.710157 (E_RNA) where: Base-Base interactions energy: -182.601 where: short stacking energy: -96.699 Base-Backbone interact. energy: -0.104 local terms energy: -110.004434 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -31.134 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: 2, replica: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -297.841537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.841537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.841537 (E_RNA) where: Base-Base interactions energy: -187.651 where: short stacking energy: -101.513 Base-Backbone interact. energy: -0.228 local terms energy: -109.963173 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -32.625 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: 3, replica: 4 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -290.112949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.112949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.112949 (E_RNA) where: Base-Base interactions energy: -177.185 where: short stacking energy: -91.339 Base-Backbone interact. energy: -0.010 local terms energy: -112.917447 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -30.430 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: 4, replica: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -260.006933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.006933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.006933 (E_RNA) where: Base-Base interactions energy: -155.591 where: short stacking energy: -84.928 Base-Backbone interact. energy: -0.206 local terms energy: -104.210037 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -22.310 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: 5, replica: 1 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -270.523295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.523295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.523295 (E_RNA) where: Base-Base interactions energy: -161.052 where: short stacking energy: -86.907 Base-Backbone interact. energy: -0.030 local terms energy: -109.440670 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -30.538 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: 6, replica: 6 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -227.858646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.858646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.887004 (E_RNA) where: Base-Base interactions energy: -145.898 where: short stacking energy: -68.577 Base-Backbone interact. energy: 1.066 local terms energy: -83.055553 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -12.893 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: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -150.683113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.683113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.683113 (E_RNA) where: Base-Base interactions energy: -78.301 where: short stacking energy: -53.563 Base-Backbone interact. energy: -0.309 local terms energy: -72.072648 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -8.649 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: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -157.093112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.093112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.113893 (E_RNA) where: Base-Base interactions energy: -77.804 where: short stacking energy: -51.420 Base-Backbone interact. energy: 0.987 local terms energy: -80.297116 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -4.474 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -122.514867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.514867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.793503 (E_RNA) where: Base-Base interactions energy: -57.800 where: short stacking energy: -35.063 Base-Backbone interact. energy: 0.246 local terms energy: -65.239834 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -14.553 flat angles P-C4'-P energy: -4.551 tors. eta vs tors. theta energy: -8.083 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -132.872462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.872462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.092283 (E_RNA) where: Base-Base interactions energy: -68.686 where: short stacking energy: -40.937 Base-Backbone interact. energy: -0.177 local terms energy: -64.229597 where: bonds (distance) C4'-P energy: -12.672 bonds (distance) P-C4' energy: -13.408 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -7.067 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: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -304.442187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.442187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.526698 (E_RNA) where: Base-Base interactions energy: -190.111 where: short stacking energy: -111.554 Base-Backbone interact. energy: -0.132 local terms energy: -114.284184 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -28.863 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -273.521628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.521628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.521628 (E_RNA) where: Base-Base interactions energy: -165.541 where: short stacking energy: -86.158 Base-Backbone interact. energy: -0.012 local terms energy: -107.968543 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -26.318 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: 3, replica: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -287.188951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.188951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.311089 (E_RNA) where: Base-Base interactions energy: -185.215 where: short stacking energy: -102.017 Base-Backbone interact. energy: -0.211 local terms energy: -101.885673 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -29.103 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -260.529439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.529439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.529439 (E_RNA) where: Base-Base interactions energy: -160.143 where: short stacking energy: -84.856 Base-Backbone interact. energy: -0.137 local terms energy: -100.249504 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -23.608 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: 5, replica: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -239.710914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.710914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.827528 (E_RNA) where: Base-Base interactions energy: -147.554 where: short stacking energy: -75.690 Base-Backbone interact. energy: 0.913 local terms energy: -93.185962 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -24.418 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -226.540193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.540193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.540193 (E_RNA) where: Base-Base interactions energy: -129.384 where: short stacking energy: -74.603 Base-Backbone interact. energy: -0.033 local terms energy: -97.123662 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -24.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -163.992492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.992492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.087237 (E_RNA) where: Base-Base interactions energy: -97.083 where: short stacking energy: -49.467 Base-Backbone interact. energy: 0.534 local terms energy: -67.537869 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -15.042 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -8.635 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: 234 Temperature: 1.250000 Total energy: -155.917364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.917364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.917364 (E_RNA) where: Base-Base interactions energy: -81.674 where: short stacking energy: -51.335 Base-Backbone interact. energy: 0.093 local terms energy: -74.336126 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -14.943 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -8.735 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: 9, replica: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -154.158957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.158957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.158957 (E_RNA) where: Base-Base interactions energy: -81.922 where: short stacking energy: -52.467 Base-Backbone interact. energy: -0.024 local terms energy: -72.212706 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -9.290 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: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -99.173981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.173981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.323540 (E_RNA) where: Base-Base interactions energy: -37.937 where: short stacking energy: -35.010 Base-Backbone interact. energy: -0.178 local terms energy: -63.208425 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -6.715 tors. eta vs tors. theta energy: -1.369 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -277.343269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.343269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.390406 (E_RNA) where: Base-Base interactions energy: -163.839 where: short stacking energy: -89.483 Base-Backbone interact. energy: -0.113 local terms energy: -113.438388 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -30.328 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: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -286.231075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.231075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.233000 (E_RNA) where: Base-Base interactions energy: -174.902 where: short stacking energy: -95.065 Base-Backbone interact. energy: 1.537 local terms energy: -112.868304 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -31.208 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -269.002153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.002153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.002153 (E_RNA) where: Base-Base interactions energy: -164.994 where: short stacking energy: -90.400 Base-Backbone interact. energy: -0.065 local terms energy: -103.943377 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -26.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -239.734808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.734808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.775970 (E_RNA) where: Base-Base interactions energy: -143.535 where: short stacking energy: -75.138 Base-Backbone interact. energy: -0.160 local terms energy: -96.080775 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -17.572 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: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -239.235891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.235891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.246648 (E_RNA) where: Base-Base interactions energy: -155.724 where: short stacking energy: -75.109 Base-Backbone interact. energy: -0.798 local terms energy: -82.724362 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -12.544 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -17.773 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: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -206.721462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.721462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.721462 (E_RNA) where: Base-Base interactions energy: -134.393 where: short stacking energy: -60.422 Base-Backbone interact. energy: -0.474 local terms energy: -71.853998 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -12.527 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -8.926 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: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -183.546099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.546099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.657221 (E_RNA) where: Base-Base interactions energy: -97.300 where: short stacking energy: -58.808 Base-Backbone interact. energy: -0.158 local terms energy: -86.198645 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -11.706 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: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -142.713842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.713842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.713842 (E_RNA) where: Base-Base interactions energy: -74.679 where: short stacking energy: -42.798 Base-Backbone interact. energy: -0.596 local terms energy: -67.439172 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -7.876 tors. eta vs tors. theta energy: -2.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -139.643645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.643645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.643645 (E_RNA) where: Base-Base interactions energy: -76.183 where: short stacking energy: -45.723 Base-Backbone interact. energy: -0.120 local terms energy: -63.340490 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -4.515 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: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -141.507074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.507074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.509598 (E_RNA) where: Base-Base interactions energy: -74.345 where: short stacking energy: -50.813 Base-Backbone interact. energy: -0.227 local terms energy: -66.937708 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -5.089 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: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -290.932697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.932697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.932697 (E_RNA) where: Base-Base interactions energy: -189.729 where: short stacking energy: -95.718 Base-Backbone interact. energy: -0.080 local terms energy: -101.123976 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -10.987 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: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -267.262225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.262225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.308769 (E_RNA) where: Base-Base interactions energy: -168.273 where: short stacking energy: -86.904 Base-Backbone interact. energy: -0.142 local terms energy: -98.893804 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -22.527 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: 236 Temperature: 1.000000 Total energy: -270.186525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.186525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.186801 (E_RNA) where: Base-Base interactions energy: -157.986 where: short stacking energy: -90.203 Base-Backbone interact. energy: -0.216 local terms energy: -111.984456 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -29.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -249.374944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.374944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.380827 (E_RNA) where: Base-Base interactions energy: -154.840 where: short stacking energy: -89.838 Base-Backbone interact. energy: -0.009 local terms energy: -94.531557 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -21.280 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: 236 Temperature: 1.100000 Total energy: -255.105198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.105198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.182616 (E_RNA) where: Base-Base interactions energy: -150.959 where: short stacking energy: -80.566 Base-Backbone interact. energy: -0.007 local terms energy: -104.216683 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -25.955 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: 236 Temperature: 1.150000 Total energy: -207.321425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.321425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.458815 (E_RNA) where: Base-Base interactions energy: -128.485 where: short stacking energy: -62.394 Base-Backbone interact. energy: -0.102 local terms energy: -78.871378 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -16.515 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: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -147.903021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.903021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.944548 (E_RNA) where: Base-Base interactions energy: -75.951 where: short stacking energy: -35.707 Base-Backbone interact. energy: -0.255 local terms energy: -71.738256 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -14.276 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: -5.447 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: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -147.231124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.231124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.530533 (E_RNA) where: Base-Base interactions energy: -79.858 where: short stacking energy: -48.133 Base-Backbone interact. energy: -0.146 local terms energy: -67.526712 where: bonds (distance) C4'-P energy: -13.082 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -5.714 tors. eta vs tors. theta energy: -5.725 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -133.839091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.839091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.863360 (E_RNA) where: Base-Base interactions energy: -68.405 where: short stacking energy: -41.877 Base-Backbone interact. energy: -0.275 local terms energy: -65.184172 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -7.684 tors. eta vs tors. theta energy: -5.202 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -126.814310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.814310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.856643 (E_RNA) where: Base-Base interactions energy: -62.988 where: short stacking energy: -39.185 Base-Backbone interact. energy: -0.180 local terms energy: -63.689244 where: bonds (distance) C4'-P energy: -10.698 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -7.996 tors. eta vs tors. theta energy: -4.457 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -298.113348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.113348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.116337 (E_RNA) where: Base-Base interactions energy: -187.160 where: short stacking energy: -104.443 Base-Backbone interact. energy: -0.001 local terms energy: -110.954919 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -28.178 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: 237 Temperature: 0.950000 Total energy: -272.674019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.674019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.674019 (E_RNA) where: Base-Base interactions energy: -166.666 where: short stacking energy: -93.420 Base-Backbone interact. energy: -0.074 local terms energy: -105.934580 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -27.006 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: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -258.270638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.270638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.315046 (E_RNA) where: Base-Base interactions energy: -156.609 where: short stacking energy: -81.860 Base-Backbone interact. energy: -0.118 local terms energy: -101.587745 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -24.388 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: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -258.946615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.946615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.946615 (E_RNA) where: Base-Base interactions energy: -163.865 where: short stacking energy: -85.400 Base-Backbone interact. energy: -0.035 local terms energy: -95.046532 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -20.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -246.923223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.923223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.923223 (E_RNA) where: Base-Base interactions energy: -155.785 where: short stacking energy: -87.142 Base-Backbone interact. energy: -0.066 local terms energy: -91.072497 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -25.543 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: 6, replica: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -213.961297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.961297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.984424 (E_RNA) where: Base-Base interactions energy: -130.380 where: short stacking energy: -64.366 Base-Backbone interact. energy: -0.669 local terms energy: -82.935472 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -13.866 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: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -150.130411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.130411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.131695 (E_RNA) where: Base-Base interactions energy: -90.861 where: short stacking energy: -49.052 Base-Backbone interact. energy: -0.417 local terms energy: -58.853597 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -13.225 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: 0.306 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: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -151.667358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.667358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.667358 (E_RNA) where: Base-Base interactions energy: -85.200 where: short stacking energy: -43.948 Base-Backbone interact. energy: -0.182 local terms energy: -66.286077 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -14.052 flat angles P-C4'-P energy: -7.327 tors. eta vs tors. theta energy: -5.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -143.718151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.718151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.790772 (E_RNA) where: Base-Base interactions energy: -66.787 where: short stacking energy: -42.413 Base-Backbone interact. energy: -0.066 local terms energy: -76.937203 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -6.612 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -144.456658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.456658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.456658 (E_RNA) where: Base-Base interactions energy: -76.012 where: short stacking energy: -46.532 Base-Backbone interact. energy: -0.661 local terms energy: -67.783160 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -2.758 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -296.804952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.804952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.804952 (E_RNA) where: Base-Base interactions energy: -182.752 where: short stacking energy: -102.970 Base-Backbone interact. energy: -0.038 local terms energy: -114.014791 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -30.782 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: 238 Temperature: 0.950000 Total energy: -277.351802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.351802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.365285 (E_RNA) where: Base-Base interactions energy: -165.309 where: short stacking energy: -89.252 Base-Backbone interact. energy: -0.008 local terms energy: -112.048560 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -27.351 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: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -272.569717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.569717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.589101 (E_RNA) where: Base-Base interactions energy: -172.515 where: short stacking energy: -95.544 Base-Backbone interact. energy: -0.026 local terms energy: -100.048098 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -27.292 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: 238 Temperature: 1.050000 Total energy: -258.484765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.484765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.494470 (E_RNA) where: Base-Base interactions energy: -164.943 where: short stacking energy: -89.213 Base-Backbone interact. energy: -0.037 local terms energy: -93.514402 where: bonds (distance) C4'-P energy: -12.781 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -22.261 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -257.976138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.976138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.043413 (E_RNA) where: Base-Base interactions energy: -156.433 where: short stacking energy: -85.626 Base-Backbone interact. energy: -0.127 local terms energy: -101.483396 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -25.612 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -196.518343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.518343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.526213 (E_RNA) where: Base-Base interactions energy: -117.493 where: short stacking energy: -52.317 Base-Backbone interact. energy: -0.338 local terms energy: -78.694876 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -9.002 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -159.582603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.582603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.793654 (E_RNA) where: Base-Base interactions energy: -80.937 where: short stacking energy: -56.604 Base-Backbone interact. energy: -0.087 local terms energy: -78.769527 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -14.604 flat angles P-C4'-P energy: -8.700 tors. eta vs tors. theta energy: -14.667 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: 238 Temperature: 1.250000 Total energy: -152.681547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.681547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.730671 (E_RNA) where: Base-Base interactions energy: -79.942 where: short stacking energy: -56.021 Base-Backbone interact. energy: -0.467 local terms energy: -72.321824 where: bonds (distance) C4'-P energy: -12.437 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -6.449 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: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -145.912921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.912921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.912921 (E_RNA) where: Base-Base interactions energy: -85.132 where: short stacking energy: -44.210 Base-Backbone interact. energy: -0.459 local terms energy: -60.322609 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -5.478 tors. eta vs tors. theta energy: -4.372 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: 238 Temperature: 1.350000 Total energy: -151.888773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.888773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.959161 (E_RNA) where: Base-Base interactions energy: -77.272 where: short stacking energy: -41.960 Base-Backbone interact. energy: -0.260 local terms energy: -74.427781 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -7.075 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -293.810978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.810978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.933828 (E_RNA) where: Base-Base interactions energy: -188.210 where: short stacking energy: -109.072 Base-Backbone interact. energy: -0.032 local terms energy: -105.692440 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -30.529 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: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -285.208820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.208820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.282899 (E_RNA) where: Base-Base interactions energy: -184.153 where: short stacking energy: -92.894 Base-Backbone interact. energy: 0.150 local terms energy: -101.279884 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -10.778 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -31.587 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -252.648839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.648839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.714581 (E_RNA) where: Base-Base interactions energy: -155.659 where: short stacking energy: -81.543 Base-Backbone interact. energy: -0.039 local terms energy: -97.016522 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -20.796 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -257.489910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.489910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.666933 (E_RNA) where: Base-Base interactions energy: -164.872 where: short stacking energy: -87.225 Base-Backbone interact. energy: -0.166 local terms energy: -92.628746 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -22.772 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: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -255.533715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.533715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.062153 (E_RNA) where: Base-Base interactions energy: -163.709 where: short stacking energy: -85.636 Base-Backbone interact. energy: -0.064 local terms energy: -92.289843 where: bonds (distance) C4'-P energy: -11.457 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -22.578 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -162.216230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.216230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.654878 (E_RNA) where: Base-Base interactions energy: -79.208 where: short stacking energy: -44.054 Base-Backbone interact. energy: -0.090 local terms energy: -83.357618 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -6.589 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -188.008992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.008992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.008992 (E_RNA) where: Base-Base interactions energy: -109.103 where: short stacking energy: -50.481 Base-Backbone interact. energy: -0.832 local terms energy: -78.073769 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -13.246 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: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -147.869846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.869846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.869846 (E_RNA) where: Base-Base interactions energy: -71.994 where: short stacking energy: -41.745 Base-Backbone interact. energy: -0.968 local terms energy: -74.906983 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -0.319 Dist. restrs. and SS energy: 0.000 (S_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: 239 Temperature: 1.300000 Total energy: -140.599485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.599485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.599485 (E_RNA) where: Base-Base interactions energy: -68.438 where: short stacking energy: -36.876 Base-Backbone interact. energy: -0.265 local terms energy: -71.896064 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -6.670 tors. eta vs tors. theta energy: -2.250 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: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -140.445755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.445755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.482583 (E_RNA) where: Base-Base interactions energy: -71.865 where: short stacking energy: -42.792 Base-Backbone interact. energy: -0.867 local terms energy: -67.750440 where: bonds (distance) C4'-P energy: -12.020 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -5.716 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: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -299.929095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.929095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.929095 (E_RNA) where: Base-Base interactions energy: -194.053 where: short stacking energy: -104.954 Base-Backbone interact. energy: -0.150 local terms energy: -105.726046 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -31.927 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: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -282.378646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.378646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.474880 (E_RNA) where: Base-Base interactions energy: -175.008 where: short stacking energy: -102.594 Base-Backbone interact. energy: -0.014 local terms energy: -107.453569 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -30.701 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -276.464109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.464109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.470265 (E_RNA) where: Base-Base interactions energy: -166.033 where: short stacking energy: -93.413 Base-Backbone interact. energy: 1.059 local terms energy: -111.496384 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -30.375 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: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -259.704568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.704568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.749116 (E_RNA) where: Base-Base interactions energy: -165.132 where: short stacking energy: -81.991 Base-Backbone interact. energy: -0.455 local terms energy: -94.161437 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -20.921 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: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -258.518925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.518925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.534630 (E_RNA) where: Base-Base interactions energy: -161.149 where: short stacking energy: -80.501 Base-Backbone interact. energy: -0.047 local terms energy: -97.338149 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -23.019 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -181.650441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.650441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.650441 (E_RNA) where: Base-Base interactions energy: -105.959 where: short stacking energy: -51.695 Base-Backbone interact. energy: -0.321 local terms energy: -75.370620 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -7.210 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: 7, replica: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -215.970713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.970713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.006611 (E_RNA) where: Base-Base interactions energy: -133.484 where: short stacking energy: -75.898 Base-Backbone interact. energy: -0.177 local terms energy: -82.346087 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -18.222 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: 240 Temperature: 1.250000 Total energy: -157.467618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.467618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.467618 (E_RNA) where: Base-Base interactions energy: -77.699 where: short stacking energy: -48.030 Base-Backbone interact. energy: -0.194 local terms energy: -79.574875 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -7.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -137.789970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.789970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.789970 (E_RNA) where: Base-Base interactions energy: -83.266 where: short stacking energy: -41.446 Base-Backbone interact. energy: 0.322 local terms energy: -54.845887 where: bonds (distance) C4'-P energy: -12.910 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -13.669 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: 0.041 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: 10, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -138.204989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.204989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.315895 (E_RNA) where: Base-Base interactions energy: -74.340 where: short stacking energy: -44.193 Base-Backbone interact. energy: -0.650 local terms energy: -63.326350 where: bonds (distance) C4'-P energy: -11.565 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -5.122 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -296.820434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.820434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.875424 (E_RNA) where: Base-Base interactions energy: -184.024 where: short stacking energy: -104.154 Base-Backbone interact. energy: -0.003 local terms energy: -112.848437 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -32.567 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: 241 Temperature: 0.950000 Total energy: -280.791016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.791016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.791016 (E_RNA) where: Base-Base interactions energy: -173.054 where: short stacking energy: -96.670 Base-Backbone interact. energy: -0.009 local terms energy: -107.727412 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -27.467 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: 3, replica: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -268.053252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.053252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.072311 (E_RNA) where: Base-Base interactions energy: -168.685 where: short stacking energy: -92.081 Base-Backbone interact. energy: -0.083 local terms energy: -99.304946 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -26.285 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: 241 Temperature: 1.050000 Total energy: -270.929538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.929538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.929538 (E_RNA) where: Base-Base interactions energy: -166.861 where: short stacking energy: -80.782 Base-Backbone interact. energy: -0.302 local terms energy: -103.766172 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -24.911 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: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -250.154103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.154103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.155129 (E_RNA) where: Base-Base interactions energy: -158.255 where: short stacking energy: -79.575 Base-Backbone interact. energy: -0.002 local terms energy: -91.898260 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -22.182 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: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -213.976581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.976581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.323067 (E_RNA) where: Base-Base interactions energy: -123.425 where: short stacking energy: -72.849 Base-Backbone interact. energy: -0.517 local terms energy: -90.381473 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -18.335 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -156.184453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.184453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.184453 (E_RNA) where: Base-Base interactions energy: -83.786 where: short stacking energy: -45.894 Base-Backbone interact. energy: 0.326 local terms energy: -72.724026 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -9.324 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: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -159.518616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.518616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.569859 (E_RNA) where: Base-Base interactions energy: -91.174 where: short stacking energy: -63.676 Base-Backbone interact. energy: -0.105 local terms energy: -68.291171 where: bonds (distance) C4'-P energy: -12.438 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -8.561 tors. eta vs tors. theta energy: -7.388 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -157.227843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.227843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.227843 (E_RNA) where: Base-Base interactions energy: -87.151 where: short stacking energy: -46.534 Base-Backbone interact. energy: 0.032 local terms energy: -70.109034 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -5.331 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: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -136.885421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.885421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.977505 (E_RNA) where: Base-Base interactions energy: -64.603 where: short stacking energy: -34.983 Base-Backbone interact. energy: 0.558 local terms energy: -72.932170 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -1.368 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -287.758352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.758352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.768464 (E_RNA) where: Base-Base interactions energy: -178.623 where: short stacking energy: -96.591 Base-Backbone interact. energy: -0.027 local terms energy: -109.119169 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -30.229 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: 242 Temperature: 0.950000 Total energy: -277.005340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.005340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.032895 (E_RNA) where: Base-Base interactions energy: -172.556 where: short stacking energy: -96.606 Base-Backbone interact. energy: 2.590 local terms energy: -107.066446 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -25.671 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: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -267.621356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.621356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.637363 (E_RNA) where: Base-Base interactions energy: -167.903 where: short stacking energy: -87.434 Base-Backbone interact. energy: -0.007 local terms energy: -99.727853 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -25.707 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -255.214109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.214109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.214109 (E_RNA) where: Base-Base interactions energy: -162.807 where: short stacking energy: -88.389 Base-Backbone interact. energy: 0.622 local terms energy: -93.029802 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -26.288 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: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -255.029169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.029169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.041756 (E_RNA) where: Base-Base interactions energy: -163.143 where: short stacking energy: -85.804 Base-Backbone interact. energy: -0.197 local terms energy: -91.701416 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -12.869 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -27.268 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: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -201.929679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.929679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.092305 (E_RNA) where: Base-Base interactions energy: -118.890 where: short stacking energy: -61.031 Base-Backbone interact. energy: -0.297 local terms energy: -82.905401 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -13.015 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: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -163.742319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.742319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.742319 (E_RNA) where: Base-Base interactions energy: -92.109 where: short stacking energy: -49.035 Base-Backbone interact. energy: 0.066 local terms energy: -71.699323 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -4.698 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: 8, replica: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -142.929820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.929820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.430580 (E_RNA) where: Base-Base interactions energy: -66.150 where: short stacking energy: -40.068 Base-Backbone interact. energy: -0.339 local terms energy: -76.942379 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -5.377 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -137.286337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.286337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.333522 (E_RNA) where: Base-Base interactions energy: -69.555 where: short stacking energy: -43.196 Base-Backbone interact. energy: -0.115 local terms energy: -67.663491 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -16.155 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: -6.478 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: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -140.630568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.630568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.673946 (E_RNA) where: Base-Base interactions energy: -81.054 where: short stacking energy: -36.943 Base-Backbone interact. energy: 4.429 local terms energy: -64.048687 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -14.235 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -6.958 tors. eta vs tors. theta energy: -7.337 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -280.496774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.496774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.496774 (E_RNA) where: Base-Base interactions energy: -173.003 where: short stacking energy: -95.319 Base-Backbone interact. energy: -0.020 local terms energy: -107.473757 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -25.381 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: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -280.746002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.746002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.779081 (E_RNA) where: Base-Base interactions energy: -180.604 where: short stacking energy: -94.950 Base-Backbone interact. energy: -0.077 local terms energy: -100.098333 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -27.789 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -266.790970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.790970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.826314 (E_RNA) where: Base-Base interactions energy: -174.035 where: short stacking energy: -91.999 Base-Backbone interact. energy: -0.073 local terms energy: -92.718132 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -25.794 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: 243 Temperature: 1.050000 Total energy: -262.964901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.964901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.985494 (E_RNA) where: Base-Base interactions energy: -165.872 where: short stacking energy: -94.995 Base-Backbone interact. energy: -0.014 local terms energy: -97.099094 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -28.221 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: 243 Temperature: 1.100000 Total energy: -243.791985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.791985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.791985 (E_RNA) where: Base-Base interactions energy: -158.887 where: short stacking energy: -84.617 Base-Backbone interact. energy: -0.141 local terms energy: -84.764061 where: bonds (distance) C4'-P energy: -11.804 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -18.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -212.733527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.733527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.884884 (E_RNA) where: Base-Base interactions energy: -126.920 where: short stacking energy: -62.208 Base-Backbone interact. energy: -0.383 local terms energy: -85.581166 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -15.444 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: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -173.854016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.854016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.854016 (E_RNA) where: Base-Base interactions energy: -91.710 where: short stacking energy: -62.933 Base-Backbone interact. energy: -0.771 local terms energy: -81.372469 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -14.266 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: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -143.894501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.894501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.894501 (E_RNA) where: Base-Base interactions energy: -77.779 where: short stacking energy: -52.159 Base-Backbone interact. energy: -0.922 local terms energy: -65.193120 where: bonds (distance) C4'-P energy: -10.393 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -6.659 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: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -144.172805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.172805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.172805 (E_RNA) where: Base-Base interactions energy: -83.769 where: short stacking energy: -54.163 Base-Backbone interact. energy: -0.267 local terms energy: -60.137176 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -1.535 tors. eta vs tors. theta energy: -3.737 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: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -136.824589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.824589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.434353 (E_RNA) where: Base-Base interactions energy: -73.212 where: short stacking energy: -42.154 Base-Backbone interact. energy: -0.322 local terms energy: -63.899734 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -15.397 flat angles C4'-P-C4' energy: -14.425 flat angles P-C4'-P energy: -0.286 tors. eta vs tors. theta energy: -11.918 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -291.800477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.800477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.800477 (E_RNA) where: Base-Base interactions energy: -184.826 where: short stacking energy: -96.915 Base-Backbone interact. energy: 0.148 local terms energy: -107.122496 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -29.857 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: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -267.863794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.863794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.890416 (E_RNA) where: Base-Base interactions energy: -164.877 where: short stacking energy: -86.692 Base-Backbone interact. energy: -0.048 local terms energy: -102.965366 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -26.036 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: 3, replica: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -267.388139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.388139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.425781 (E_RNA) where: Base-Base interactions energy: -166.044 where: short stacking energy: -94.336 Base-Backbone interact. energy: -0.108 local terms energy: -101.273500 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -23.979 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: 244 Temperature: 1.050000 Total energy: -270.985710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.985710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.333460 (E_RNA) where: Base-Base interactions energy: -175.608 where: short stacking energy: -94.648 Base-Backbone interact. energy: 0.169 local terms energy: -95.894313 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -28.718 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: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -234.938877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.938877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.950776 (E_RNA) where: Base-Base interactions energy: -144.577 where: short stacking energy: -75.598 Base-Backbone interact. energy: -0.140 local terms energy: -90.233073 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -19.791 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: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -180.262900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.262900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.283809 (E_RNA) where: Base-Base interactions energy: -107.002 where: short stacking energy: -53.995 Base-Backbone interact. energy: -0.146 local terms energy: -73.135822 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -8.740 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -6.880 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -149.710374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.710374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.005095 (E_RNA) where: Base-Base interactions energy: -77.829 where: short stacking energy: -45.682 Base-Backbone interact. energy: -0.035 local terms energy: -72.140231 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -9.465 tors. eta vs tors. theta energy: -5.965 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -159.582198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.582198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.590986 (E_RNA) where: Base-Base interactions energy: -95.741 where: short stacking energy: -57.070 Base-Backbone interact. energy: 1.320 local terms energy: -65.169908 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -7.042 flat angles P-C4'-P energy: -2.217 tors. eta vs tors. theta energy: -14.586 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: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -137.008468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.008468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.260936 (E_RNA) where: Base-Base interactions energy: -73.910 where: short stacking energy: -47.484 Base-Backbone interact. energy: -0.228 local terms energy: -63.123275 where: bonds (distance) C4'-P energy: -12.086 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -3.292 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: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -140.902996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.902996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.923955 (E_RNA) where: Base-Base interactions energy: -72.081 where: short stacking energy: -43.903 Base-Backbone interact. energy: -0.029 local terms energy: -68.813576 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -6.014 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -291.214487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.214487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.454173 (E_RNA) where: Base-Base interactions energy: -179.675 where: short stacking energy: -103.028 Base-Backbone interact. energy: -0.016 local terms energy: -111.763039 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -33.495 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: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -275.893037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.893037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.911210 (E_RNA) where: Base-Base interactions energy: -175.665 where: short stacking energy: -100.548 Base-Backbone interact. energy: -0.009 local terms energy: -100.237179 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -28.184 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: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -270.764281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.764281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.764281 (E_RNA) where: Base-Base interactions energy: -163.919 where: short stacking energy: -86.928 Base-Backbone interact. energy: -0.011 local terms energy: -106.834592 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -14.835 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: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -262.812626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.812626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.898217 (E_RNA) where: Base-Base interactions energy: -160.802 where: short stacking energy: -90.497 Base-Backbone interact. energy: -0.352 local terms energy: -101.744637 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -25.297 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -256.496988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.496988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.496988 (E_RNA) where: Base-Base interactions energy: -163.189 where: short stacking energy: -86.462 Base-Backbone interact. energy: -0.071 local terms energy: -93.236882 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -13.629 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -25.065 Dist. restrs. and SS energy: 0.000 (S_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: 245 Temperature: 1.150000 Total energy: -151.239465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.239465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.304900 (E_RNA) where: Base-Base interactions energy: -79.969 where: short stacking energy: -49.124 Base-Backbone interact. energy: 1.052 local terms energy: -72.388473 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -5.834 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: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -177.680421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.680421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.709440 (E_RNA) where: Base-Base interactions energy: -96.706 where: short stacking energy: -53.709 Base-Backbone interact. energy: -0.769 local terms energy: -80.234596 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -7.876 tors. eta vs tors. theta energy: -13.274 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: 245 Temperature: 1.250000 Total energy: -149.865524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.865524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.879502 (E_RNA) where: Base-Base interactions energy: -81.692 where: short stacking energy: -38.395 Base-Backbone interact. energy: -0.454 local terms energy: -67.733862 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -8.314 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: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -143.167836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.167836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.455484 (E_RNA) where: Base-Base interactions energy: -76.724 where: short stacking energy: -50.502 Base-Backbone interact. energy: -0.276 local terms energy: -66.455506 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -9.898 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -6.995 tors. eta vs tors. theta energy: -12.243 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -141.089532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.089532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.089532 (E_RNA) where: Base-Base interactions energy: -72.335 where: short stacking energy: -38.550 Base-Backbone interact. energy: -0.211 local terms energy: -68.543004 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -11.106 flat angles P-C4'-P energy: -5.495 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: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -288.878843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.878843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.878843 (E_RNA) where: Base-Base interactions energy: -178.450 where: short stacking energy: -100.611 Base-Backbone interact. energy: -0.256 local terms energy: -110.171998 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -28.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -280.086246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.086246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.086246 (E_RNA) where: Base-Base interactions energy: -185.152 where: short stacking energy: -101.653 Base-Backbone interact. energy: 0.505 local terms energy: -95.439092 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -24.773 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -284.326146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.326146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.341056 (E_RNA) where: Base-Base interactions energy: -174.229 where: short stacking energy: -98.159 Base-Backbone interact. energy: -0.014 local terms energy: -110.098117 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -30.609 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: 246 Temperature: 1.050000 Total energy: -268.492687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.492687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.492687 (E_RNA) where: Base-Base interactions energy: -171.213 where: short stacking energy: -96.690 Base-Backbone interact. energy: -0.021 local terms energy: -97.258200 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -8.343 tors. eta vs tors. theta energy: -25.428 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: 5, replica: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -253.104884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.104884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.111753 (E_RNA) where: Base-Base interactions energy: -150.349 where: short stacking energy: -77.041 Base-Backbone interact. energy: -0.005 local terms energy: -102.757162 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -21.578 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: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -188.101270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.101270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.101270 (E_RNA) where: Base-Base interactions energy: -98.651 where: short stacking energy: -68.425 Base-Backbone interact. energy: -0.765 local terms energy: -88.684440 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -14.456 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -23.461 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: 7, replica: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -184.158163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.158163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.242696 (E_RNA) where: Base-Base interactions energy: -100.692 where: short stacking energy: -45.687 Base-Backbone interact. energy: -1.065 local terms energy: -82.486277 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -9.224 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -146.946277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.946277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.115758 (E_RNA) where: Base-Base interactions energy: -72.591 where: short stacking energy: -36.733 Base-Backbone interact. energy: 0.873 local terms energy: -75.397717 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -3.767 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: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -144.130552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.130552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.130552 (E_RNA) where: Base-Base interactions energy: -73.590 where: short stacking energy: -36.262 Base-Backbone interact. energy: -0.461 local terms energy: -70.079858 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -7.261 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: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -123.381154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.381154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.390617 (E_RNA) where: Base-Base interactions energy: -59.287 where: short stacking energy: -33.956 Base-Backbone interact. energy: 0.126 local terms energy: -64.229525 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -17.179 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: 1.942 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: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -289.914180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.914180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.938313 (E_RNA) where: Base-Base interactions energy: -179.939 where: short stacking energy: -101.987 Base-Backbone interact. energy: -0.014 local terms energy: -109.985291 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -29.974 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: 2, replica: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -281.444631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.444631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.444631 (E_RNA) where: Base-Base interactions energy: -174.546 where: short stacking energy: -93.971 Base-Backbone interact. energy: -0.075 local terms energy: -106.824346 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -28.025 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -276.975930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.975930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.975930 (E_RNA) where: Base-Base interactions energy: -171.616 where: short stacking energy: -91.631 Base-Backbone interact. energy: -0.148 local terms energy: -105.212368 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -24.588 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: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -257.859659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.859659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.863452 (E_RNA) where: Base-Base interactions energy: -165.371 where: short stacking energy: -90.695 Base-Backbone interact. energy: 0.651 local terms energy: -93.144005 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -20.276 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: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -260.606000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.606000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.606000 (E_RNA) where: Base-Base interactions energy: -165.587 where: short stacking energy: -91.387 Base-Backbone interact. energy: -0.064 local terms energy: -94.955508 where: bonds (distance) C4'-P energy: -11.728 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -29.727 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: 6, replica: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -192.599691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.599691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.627166 (E_RNA) where: Base-Base interactions energy: -110.029 where: short stacking energy: -46.998 Base-Backbone interact. energy: 0.144 local terms energy: -82.741909 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -4.254 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -163.117675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.117675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.117675 (E_RNA) where: Base-Base interactions energy: -91.949 where: short stacking energy: -59.187 Base-Backbone interact. energy: -0.294 local terms energy: -70.874529 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -6.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -170.840144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.840144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.906312 (E_RNA) where: Base-Base interactions energy: -90.546 where: short stacking energy: -44.188 Base-Backbone interact. energy: -0.184 local terms energy: -80.176126 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -8.517 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: 247 Temperature: 1.300000 Total energy: -151.412509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.412509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.474703 (E_RNA) where: Base-Base interactions energy: -80.172 where: short stacking energy: -36.739 Base-Backbone interact. energy: -1.056 local terms energy: -70.246188 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -8.668 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: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -131.639531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.639531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.683708 (E_RNA) where: Base-Base interactions energy: -60.280 where: short stacking energy: -34.742 Base-Backbone interact. energy: 1.360 local terms energy: -72.763985 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -3.506 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: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -288.143741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.143741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.143741 (E_RNA) where: Base-Base interactions energy: -182.156 where: short stacking energy: -101.927 Base-Backbone interact. energy: -0.001 local terms energy: -105.986748 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -31.561 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -277.919632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.919632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.925794 (E_RNA) where: Base-Base interactions energy: -167.402 where: short stacking energy: -96.029 Base-Backbone interact. energy: -0.164 local terms energy: -110.359827 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -27.885 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: 248 Temperature: 1.000000 Total energy: -270.645494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.645494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.645494 (E_RNA) where: Base-Base interactions energy: -164.352 where: short stacking energy: -86.687 Base-Backbone interact. energy: -0.176 local terms energy: -106.117277 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -25.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -267.864199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.864199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.870423 (E_RNA) where: Base-Base interactions energy: -162.015 where: short stacking energy: -86.049 Base-Backbone interact. energy: -0.096 local terms energy: -105.759618 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -21.677 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: 248 Temperature: 1.100000 Total energy: -249.086735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.086735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.086735 (E_RNA) where: Base-Base interactions energy: -159.755 where: short stacking energy: -88.911 Base-Backbone interact. energy: -0.033 local terms energy: -89.298770 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -25.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -203.998410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.998410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.998410 (E_RNA) where: Base-Base interactions energy: -122.695 where: short stacking energy: -62.963 Base-Backbone interact. energy: -1.175 local terms energy: -80.128791 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -3.662 tors. eta vs tors. theta energy: -15.886 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: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -239.642830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.642830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.856301 (E_RNA) where: Base-Base interactions energy: -147.152 where: short stacking energy: -83.602 Base-Backbone interact. energy: -0.263 local terms energy: -92.441040 where: bonds (distance) C4'-P energy: -12.691 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -26.427 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: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -155.043912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.043912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.078887 (E_RNA) where: Base-Base interactions energy: -81.354 where: short stacking energy: -48.503 Base-Backbone interact. energy: 0.118 local terms energy: -73.843473 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -6.625 tors. eta vs tors. theta energy: -7.510 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: 248 Temperature: 1.300000 Total energy: -142.732316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.732316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.747651 (E_RNA) where: Base-Base interactions energy: -79.556 where: short stacking energy: -47.936 Base-Backbone interact. energy: -0.275 local terms energy: -62.915875 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -13.786 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -5.659 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: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -144.424783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.424783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.458488 (E_RNA) where: Base-Base interactions energy: -65.089 where: short stacking energy: -39.591 Base-Backbone interact. energy: -0.035 local terms energy: -79.333841 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -5.917 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: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -288.140896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.140896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.224737 (E_RNA) where: Base-Base interactions energy: -174.834 where: short stacking energy: -98.971 Base-Backbone interact. energy: 1.955 local terms energy: -115.345569 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -31.344 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: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -276.922807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.922807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.985333 (E_RNA) where: Base-Base interactions energy: -169.386 where: short stacking energy: -89.579 Base-Backbone interact. energy: -0.216 local terms energy: -107.383580 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -25.184 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -270.190388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.190388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.190388 (E_RNA) where: Base-Base interactions energy: -170.543 where: short stacking energy: -84.204 Base-Backbone interact. energy: -0.130 local terms energy: -99.517049 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -28.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -255.312693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.312693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.369453 (E_RNA) where: Base-Base interactions energy: -158.893 where: short stacking energy: -76.060 Base-Backbone interact. energy: 0.219 local terms energy: -96.695866 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -22.402 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: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -262.311279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.311279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.368779 (E_RNA) where: Base-Base interactions energy: -161.881 where: short stacking energy: -83.765 Base-Backbone interact. energy: -0.023 local terms energy: -100.464869 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -28.120 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -219.146272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.146272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.146272 (E_RNA) where: Base-Base interactions energy: -136.377 where: short stacking energy: -76.361 Base-Backbone interact. energy: -0.555 local terms energy: -82.214472 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -12.938 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -20.441 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: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -192.545812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.545812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.642696 (E_RNA) where: Base-Base interactions energy: -112.327 where: short stacking energy: -49.977 Base-Backbone interact. energy: -0.037 local terms energy: -80.278708 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -7.667 tors. eta vs tors. theta energy: -14.141 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -150.604885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.604885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.630280 (E_RNA) where: Base-Base interactions energy: -77.276 where: short stacking energy: -50.987 Base-Backbone interact. energy: 0.656 local terms energy: -74.010479 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -15.324 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -10.972 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -147.554969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.554969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.622898 (E_RNA) where: Base-Base interactions energy: -74.333 where: short stacking energy: -50.229 Base-Backbone interact. energy: -0.531 local terms energy: -72.758883 where: bonds (distance) C4'-P energy: -12.670 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -15.283 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -7.848 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -147.194298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.194298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.215179 (E_RNA) where: Base-Base interactions energy: -70.372 where: short stacking energy: -29.551 Base-Backbone interact. energy: -0.271 local terms energy: -76.572159 where: bonds (distance) C4'-P energy: -12.239 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -10.118 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: 250 Temperature: 0.900000 Total energy: -291.980687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.980687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.980687 (E_RNA) where: Base-Base interactions energy: -185.405 where: short stacking energy: -98.958 Base-Backbone interact. energy: -0.166 local terms energy: -106.409159 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -29.239 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: 2, replica: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -276.299106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.299106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.437889 (E_RNA) where: Base-Base interactions energy: -175.078 where: short stacking energy: -92.631 Base-Backbone interact. energy: -0.032 local terms energy: -101.327801 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -24.985 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -267.521514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.521514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.522731 (E_RNA) where: Base-Base interactions energy: -164.048 where: short stacking energy: -91.017 Base-Backbone interact. energy: 0.415 local terms energy: -103.890158 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -29.020 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: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -260.197455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.197455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.197455 (E_RNA) where: Base-Base interactions energy: -156.940 where: short stacking energy: -83.805 Base-Backbone interact. energy: 0.451 local terms energy: -103.708863 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -26.163 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: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -261.295307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.295307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.295307 (E_RNA) where: Base-Base interactions energy: -157.113 where: short stacking energy: -86.380 Base-Backbone interact. energy: -0.060 local terms energy: -104.122026 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -24.279 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: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -191.192805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.192805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.231582 (E_RNA) where: Base-Base interactions energy: -125.300 where: short stacking energy: -65.704 Base-Backbone interact. energy: -0.290 local terms energy: -65.641991 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -13.547 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -5.467 tors. eta vs tors. theta energy: -10.028 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: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -162.189151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.189151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.191780 (E_RNA) where: Base-Base interactions energy: -88.890 where: short stacking energy: -54.494 Base-Backbone interact. energy: -0.261 local terms energy: -73.040020 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -8.260 tors. eta vs tors. theta energy: -10.053 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: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -158.048494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.048494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.111148 (E_RNA) where: Base-Base interactions energy: -82.515 where: short stacking energy: -50.606 Base-Backbone interact. energy: -0.314 local terms energy: -75.281708 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -7.726 tors. eta vs tors. theta energy: -9.928 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: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -156.811698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.811698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.263532 (E_RNA) where: Base-Base interactions energy: -85.731 where: short stacking energy: -36.915 Base-Backbone interact. energy: -0.272 local terms energy: -71.260167 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -3.916 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: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -154.906515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.906515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.973892 (E_RNA) where: Base-Base interactions energy: -90.632 where: short stacking energy: -43.795 Base-Backbone interact. energy: 0.052 local terms energy: -64.393254 where: bonds (distance) C4'-P energy: -12.522 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -5.891 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: 251 Temperature: 0.900000 Total energy: -289.085039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.085039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.224087 (E_RNA) where: Base-Base interactions energy: -183.917 where: short stacking energy: -99.528 Base-Backbone interact. energy: 0.683 local terms energy: -105.989651 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -26.146 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: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -281.489111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.489111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.586005 (E_RNA) where: Base-Base interactions energy: -172.851 where: short stacking energy: -96.704 Base-Backbone interact. energy: -0.050 local terms energy: -108.685284 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -29.145 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: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -265.094916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.094916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.145908 (E_RNA) where: Base-Base interactions energy: -165.110 where: short stacking energy: -90.161 Base-Backbone interact. energy: -0.193 local terms energy: -99.842750 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -25.122 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: 251 Temperature: 1.050000 Total energy: -264.263905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.263905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.266549 (E_RNA) where: Base-Base interactions energy: -162.915 where: short stacking energy: -90.318 Base-Backbone interact. energy: -0.012 local terms energy: -101.339915 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -26.793 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: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -261.090171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.090171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.109769 (E_RNA) where: Base-Base interactions energy: -163.335 where: short stacking energy: -91.436 Base-Backbone interact. energy: -0.009 local terms energy: -97.765788 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -26.659 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -208.057134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.057134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.070881 (E_RNA) where: Base-Base interactions energy: -123.708 where: short stacking energy: -65.502 Base-Backbone interact. energy: -0.058 local terms energy: -84.304219 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -15.239 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: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -157.241173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.241173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.277606 (E_RNA) where: Base-Base interactions energy: -83.521 where: short stacking energy: -47.812 Base-Backbone interact. energy: -0.057 local terms energy: -73.699716 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -6.904 tors. eta vs tors. theta energy: -9.537 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: 251 Temperature: 1.250000 Total energy: -142.258679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.258679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.258679 (E_RNA) where: Base-Base interactions energy: -71.631 where: short stacking energy: -40.450 Base-Backbone interact. energy: -0.118 local terms energy: -70.509781 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -7.175 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: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -148.184799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.184799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.283243 (E_RNA) where: Base-Base interactions energy: -72.794 where: short stacking energy: -37.810 Base-Backbone interact. energy: -0.910 local terms energy: -74.578547 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -6.697 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: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -136.697788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.697788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.742129 (E_RNA) where: Base-Base interactions energy: -65.165 where: short stacking energy: -29.778 Base-Backbone interact. energy: -0.256 local terms energy: -71.321526 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: 0.258 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: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -283.109632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.109632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.109632 (E_RNA) where: Base-Base interactions energy: -174.139 where: short stacking energy: -97.907 Base-Backbone interact. energy: 0.258 local terms energy: -109.228590 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -29.239 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: 2, replica: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -285.807855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.807855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.871962 (E_RNA) where: Base-Base interactions energy: -179.582 where: short stacking energy: -106.494 Base-Backbone interact. energy: -0.016 local terms energy: -106.274087 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -30.333 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: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -258.249147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.249147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.249147 (E_RNA) where: Base-Base interactions energy: -155.191 where: short stacking energy: -83.388 Base-Backbone interact. energy: -0.134 local terms energy: -102.923732 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -20.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -271.285477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.285477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.307963 (E_RNA) where: Base-Base interactions energy: -163.173 where: short stacking energy: -95.120 Base-Backbone interact. energy: -0.609 local terms energy: -107.525749 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -27.256 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: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -224.486490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.486490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.486490 (E_RNA) where: Base-Base interactions energy: -139.571 where: short stacking energy: -68.569 Base-Backbone interact. energy: -1.221 local terms energy: -83.694602 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -15.893 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: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -247.326900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.326900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.326900 (E_RNA) where: Base-Base interactions energy: -157.232 where: short stacking energy: -80.476 Base-Backbone interact. energy: -0.006 local terms energy: -90.088857 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -20.808 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: 7, replica: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -163.520818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.520818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.639835 (E_RNA) where: Base-Base interactions energy: -84.220 where: short stacking energy: -40.402 Base-Backbone interact. energy: -0.883 local terms energy: -78.536915 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -5.669 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: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -137.719599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.719599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.719599 (E_RNA) where: Base-Base interactions energy: -73.908 where: short stacking energy: -48.159 Base-Backbone interact. energy: -0.146 local terms energy: -63.665558 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -4.702 Dist. restrs. and SS energy: -0.000 (S_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: 252 Temperature: 1.300000 Total energy: -146.790193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.790193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.873797 (E_RNA) where: Base-Base interactions energy: -74.988 where: short stacking energy: -48.855 Base-Backbone interact. energy: -0.319 local terms energy: -71.567164 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -15.937 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: -11.780 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: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -137.671010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.671010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.739546 (E_RNA) where: Base-Base interactions energy: -71.076 where: short stacking energy: -34.538 Base-Backbone interact. energy: -0.279 local terms energy: -66.384092 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -0.382 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -291.602775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.602775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.651341 (E_RNA) where: Base-Base interactions energy: -173.893 where: short stacking energy: -100.056 Base-Backbone interact. energy: -0.017 local terms energy: -117.742104 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -30.506 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: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -284.190942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.190942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.242883 (E_RNA) where: Base-Base interactions energy: -168.883 where: short stacking energy: -95.532 Base-Backbone interact. energy: -0.098 local terms energy: -115.262714 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -27.632 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: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -278.719453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.719453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.724371 (E_RNA) where: Base-Base interactions energy: -170.683 where: short stacking energy: -90.493 Base-Backbone interact. energy: -0.127 local terms energy: -107.914089 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -28.069 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: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -239.631354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.631354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.641823 (E_RNA) where: Base-Base interactions energy: -145.311 where: short stacking energy: -72.777 Base-Backbone interact. energy: 0.032 local terms energy: -94.362864 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -21.377 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -271.993988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.993988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.016021 (E_RNA) where: Base-Base interactions energy: -166.965 where: short stacking energy: -96.968 Base-Backbone interact. energy: -0.011 local terms energy: -105.040120 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -32.699 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -244.913212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.913212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.947363 (E_RNA) where: Base-Base interactions energy: -152.329 where: short stacking energy: -81.121 Base-Backbone interact. energy: -0.066 local terms energy: -92.551526 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -26.026 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: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -158.995528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.995528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.114607 (E_RNA) where: Base-Base interactions energy: -75.273 where: short stacking energy: -43.757 Base-Backbone interact. energy: -0.146 local terms energy: -83.695788 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -9.834 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: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -150.061014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.061014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.061014 (E_RNA) where: Base-Base interactions energy: -91.122 where: short stacking energy: -60.619 Base-Backbone interact. energy: -0.205 local terms energy: -58.734293 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -7.670 flat angles C4'-P-C4' energy: -16.166 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: -4.234 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: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -140.158014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.158014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.170887 (E_RNA) where: Base-Base interactions energy: -70.498 where: short stacking energy: -42.296 Base-Backbone interact. energy: -0.235 local terms energy: -69.437671 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -14.354 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -3.412 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: 253 Temperature: 1.350000 Total energy: -137.587806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.587806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.588086 (E_RNA) where: Base-Base interactions energy: -73.460 where: short stacking energy: -43.271 Base-Backbone interact. energy: -0.134 local terms energy: -63.994419 where: bonds (distance) C4'-P energy: -13.653 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -12.454 flat angles P-C4'-P energy: -12.939 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: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -308.277350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.277350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.313343 (E_RNA) where: Base-Base interactions energy: -187.996 where: short stacking energy: -114.156 Base-Backbone interact. energy: -0.001 local terms energy: -120.316751 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -32.278 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: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -283.141154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.141154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.141154 (E_RNA) where: Base-Base interactions energy: -175.991 where: short stacking energy: -98.909 Base-Backbone interact. energy: 0.148 local terms energy: -107.298148 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -28.672 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: 3, replica: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -278.658089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.658089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.734038 (E_RNA) where: Base-Base interactions energy: -169.353 where: short stacking energy: -98.260 Base-Backbone interact. energy: -0.038 local terms energy: -109.343280 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -26.059 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -271.188822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.188822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.188822 (E_RNA) where: Base-Base interactions energy: -168.375 where: short stacking energy: -92.527 Base-Backbone interact. energy: -0.430 local terms energy: -102.383106 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -26.067 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: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -254.577379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.577379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.577379 (E_RNA) where: Base-Base interactions energy: -155.670 where: short stacking energy: -84.093 Base-Backbone interact. energy: -0.053 local terms energy: -98.854039 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -28.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -232.631975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.631975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.653161 (E_RNA) where: Base-Base interactions energy: -142.816 where: short stacking energy: -76.173 Base-Backbone interact. energy: -0.284 local terms energy: -89.552994 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -13.623 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -161.077306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.077306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.077306 (E_RNA) where: Base-Base interactions energy: -84.437 where: short stacking energy: -54.022 Base-Backbone interact. energy: -0.199 local terms energy: -76.441389 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -8.254 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: 8, replica: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -165.439716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.439716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.439716 (E_RNA) where: Base-Base interactions energy: -93.612 where: short stacking energy: -53.457 Base-Backbone interact. energy: -0.216 local terms energy: -71.611859 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -9.042 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: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -152.967089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.967089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.967089 (E_RNA) where: Base-Base interactions energy: -75.660 where: short stacking energy: -47.913 Base-Backbone interact. energy: -0.270 local terms energy: -77.037231 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -7.186 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: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -132.394769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.394769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.573313 (E_RNA) where: Base-Base interactions energy: -79.294 where: short stacking energy: -50.868 Base-Backbone interact. energy: -0.175 local terms energy: -53.104432 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -14.035 flat angles C4'-P-C4' energy: -13.381 flat angles P-C4'-P energy: -8.100 tors. eta vs tors. theta energy: -3.137 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -308.817266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.817266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.820491 (E_RNA) where: Base-Base interactions energy: -199.279 where: short stacking energy: -108.573 Base-Backbone interact. energy: -0.007 local terms energy: -109.534715 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -31.208 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: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -280.705070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.705070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.705070 (E_RNA) where: Base-Base interactions energy: -175.206 where: short stacking energy: -100.697 Base-Backbone interact. energy: -0.029 local terms energy: -105.470079 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -30.904 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: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -270.994598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.994598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.994598 (E_RNA) where: Base-Base interactions energy: -169.211 where: short stacking energy: -85.156 Base-Backbone interact. energy: -0.085 local terms energy: -101.698895 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -23.584 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: 4, replica: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -264.527642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.527642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.527642 (E_RNA) where: Base-Base interactions energy: -166.506 where: short stacking energy: -89.433 Base-Backbone interact. energy: -0.025 local terms energy: -97.996923 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -28.027 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: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -252.709971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.709971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.859129 (E_RNA) where: Base-Base interactions energy: -160.610 where: short stacking energy: -71.814 Base-Backbone interact. energy: -0.254 local terms energy: -91.995203 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -22.080 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -252.898046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.898046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.898046 (E_RNA) where: Base-Base interactions energy: -155.877 where: short stacking energy: -84.597 Base-Backbone interact. energy: -0.006 local terms energy: -97.014924 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -25.457 Dist. restrs. and SS energy: -0.000 (S_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: 255 Temperature: 1.200000 Total energy: -178.681376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.681376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.835847 (E_RNA) where: Base-Base interactions energy: -92.312 where: short stacking energy: -55.893 Base-Backbone interact. energy: -0.082 local terms energy: -86.441935 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -14.965 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -161.125490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.125490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.177412 (E_RNA) where: Base-Base interactions energy: -87.789 where: short stacking energy: -53.947 Base-Backbone interact. energy: 1.141 local terms energy: -74.529325 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -10.041 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: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -154.582085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.582085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.675902 (E_RNA) where: Base-Base interactions energy: -81.490 where: short stacking energy: -43.980 Base-Backbone interact. energy: -1.755 local terms energy: -71.430808 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -9.587 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -151.156892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.156892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.156892 (E_RNA) where: Base-Base interactions energy: -78.733 where: short stacking energy: -42.216 Base-Backbone interact. energy: -0.539 local terms energy: -71.885526 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -10.651 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -9.513 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: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -285.932659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.932659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.932659 (E_RNA) where: Base-Base interactions energy: -185.981 where: short stacking energy: -101.959 Base-Backbone interact. energy: -0.006 local terms energy: -99.945984 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -32.978 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -285.137770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.137770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.137770 (E_RNA) where: Base-Base interactions energy: -181.375 where: short stacking energy: -96.032 Base-Backbone interact. energy: -0.047 local terms energy: -103.715944 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -28.801 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: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -259.933562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.933562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.941666 (E_RNA) where: Base-Base interactions energy: -163.521 where: short stacking energy: -91.248 Base-Backbone interact. energy: -0.066 local terms energy: -96.355288 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -26.146 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: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -261.335520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.335520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.335520 (E_RNA) where: Base-Base interactions energy: -161.400 where: short stacking energy: -93.441 Base-Backbone interact. energy: 0.653 local terms energy: -100.588571 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -13.725 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: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -252.876088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.876088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.996832 (E_RNA) where: Base-Base interactions energy: -159.530 where: short stacking energy: -94.255 Base-Backbone interact. energy: -0.005 local terms energy: -93.460950 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -25.171 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: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -232.980004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.980004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.980004 (E_RNA) where: Base-Base interactions energy: -140.017 where: short stacking energy: -79.259 Base-Backbone interact. energy: -0.504 local terms energy: -92.458918 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -25.089 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: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -167.304310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.304310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.362799 (E_RNA) where: Base-Base interactions energy: -95.790 where: short stacking energy: -50.733 Base-Backbone interact. energy: -0.164 local terms energy: -71.409590 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -13.724 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -11.808 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: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -157.781761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.781761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.781761 (E_RNA) where: Base-Base interactions energy: -83.046 where: short stacking energy: -46.149 Base-Backbone interact. energy: 0.680 local terms energy: -75.415621 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -14.227 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: -13.828 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: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -141.708560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.708560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.841233 (E_RNA) where: Base-Base interactions energy: -76.557 where: short stacking energy: -48.841 Base-Backbone interact. energy: -0.405 local terms energy: -64.879319 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -9.176 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -8.319 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: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -137.252819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.252819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.291934 (E_RNA) where: Base-Base interactions energy: -68.211 where: short stacking energy: -39.518 Base-Backbone interact. energy: -0.201 local terms energy: -68.880144 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -8.028 tors. eta vs tors. theta energy: -4.382 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -297.397722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.397722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.398033 (E_RNA) where: Base-Base interactions energy: -181.220 where: short stacking energy: -107.667 Base-Backbone interact. energy: 0.006 local terms energy: -116.184451 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -28.163 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: 2, replica: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -274.198233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.198233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.311613 (E_RNA) where: Base-Base interactions energy: -166.981 where: short stacking energy: -92.540 Base-Backbone interact. energy: -0.137 local terms energy: -107.193184 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -27.828 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -265.775485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.775485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.833265 (E_RNA) where: Base-Base interactions energy: -174.952 where: short stacking energy: -92.467 Base-Backbone interact. energy: -0.256 local terms energy: -90.625093 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -25.332 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: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -222.749368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.749368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.777719 (E_RNA) where: Base-Base interactions energy: -135.648 where: short stacking energy: -71.497 Base-Backbone interact. energy: -0.199 local terms energy: -86.931001 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -17.557 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -262.423365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.423365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.465005 (E_RNA) where: Base-Base interactions energy: -166.558 where: short stacking energy: -91.121 Base-Backbone interact. energy: -0.070 local terms energy: -95.837076 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -25.788 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -226.053588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.053588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.096673 (E_RNA) where: Base-Base interactions energy: -136.632 where: short stacking energy: -65.756 Base-Backbone interact. energy: -0.213 local terms energy: -89.252308 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -17.441 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: 257 Temperature: 1.200000 Total energy: -174.801799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.801799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.846620 (E_RNA) where: Base-Base interactions energy: -97.502 where: short stacking energy: -60.588 Base-Backbone interact. energy: -0.151 local terms energy: -77.193163 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -12.788 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -12.104 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: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -155.161007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.161007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.193130 (E_RNA) where: Base-Base interactions energy: -84.098 where: short stacking energy: -37.140 Base-Backbone interact. energy: -0.222 local terms energy: -70.873080 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -4.794 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -150.832869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.832869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.154363 (E_RNA) where: Base-Base interactions energy: -78.225 where: short stacking energy: -44.885 Base-Backbone interact. energy: 0.209 local terms energy: -73.138168 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -14.476 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -5.592 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -135.158519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.158519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.176876 (E_RNA) where: Base-Base interactions energy: -68.122 where: short stacking energy: -41.942 Base-Backbone interact. energy: -0.269 local terms energy: -66.785681 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -2.293 tors. eta vs tors. theta energy: -5.751 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -295.244697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.244697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.270982 (E_RNA) where: Base-Base interactions energy: -184.860 where: short stacking energy: -104.370 Base-Backbone interact. energy: -0.001 local terms energy: -110.409261 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -31.739 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: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -286.672269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.672269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.672269 (E_RNA) where: Base-Base interactions energy: -178.616 where: short stacking energy: -106.407 Base-Backbone interact. energy: -0.064 local terms energy: -107.992809 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -30.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -284.721685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.721685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.737076 (E_RNA) where: Base-Base interactions energy: -181.479 where: short stacking energy: -92.763 Base-Backbone interact. energy: -0.099 local terms energy: -103.159651 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -30.921 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: 258 Temperature: 1.050000 Total energy: -187.570708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.570708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.570708 (E_RNA) where: Base-Base interactions energy: -100.554 where: short stacking energy: -71.700 Base-Backbone interact. energy: -0.367 local terms energy: -86.649547 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -14.324 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: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -239.735828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.735828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.735828 (E_RNA) where: Base-Base interactions energy: -148.304 where: short stacking energy: -78.119 Base-Backbone interact. energy: -0.150 local terms energy: -91.282310 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -21.280 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: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -242.512843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.512843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.774039 (E_RNA) where: Base-Base interactions energy: -140.810 where: short stacking energy: -75.580 Base-Backbone interact. energy: -0.014 local terms energy: -101.950162 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -27.125 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: 7, replica: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -170.257766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.257766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.276347 (E_RNA) where: Base-Base interactions energy: -88.509 where: short stacking energy: -42.948 Base-Backbone interact. energy: -0.362 local terms energy: -81.405335 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -8.895 tors. eta vs tors. theta energy: -6.859 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: 258 Temperature: 1.250000 Total energy: -147.996177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.996177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.076574 (E_RNA) where: Base-Base interactions energy: -77.364 where: short stacking energy: -46.787 Base-Backbone interact. energy: -0.057 local terms energy: -70.655401 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -7.935 tors. eta vs tors. theta energy: -7.665 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: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -150.604466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.604466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.604877 (E_RNA) where: Base-Base interactions energy: -76.751 where: short stacking energy: -41.986 Base-Backbone interact. energy: -0.217 local terms energy: -73.637786 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -5.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -148.625343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.625343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.671226 (E_RNA) where: Base-Base interactions energy: -64.917 where: short stacking energy: -40.802 Base-Backbone interact. energy: -0.437 local terms energy: -83.317778 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -10.408 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: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -298.434180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.434180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.434180 (E_RNA) where: Base-Base interactions energy: -183.970 where: short stacking energy: -97.431 Base-Backbone interact. energy: -0.109 local terms energy: -114.355642 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -31.505 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: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -279.701861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.701861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.711136 (E_RNA) where: Base-Base interactions energy: -176.770 where: short stacking energy: -95.948 Base-Backbone interact. energy: 0.652 local terms energy: -103.593357 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -29.778 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: 259 Temperature: 1.000000 Total energy: -289.830270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.830270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.830270 (E_RNA) where: Base-Base interactions energy: -178.953 where: short stacking energy: -100.729 Base-Backbone interact. energy: -0.004 local terms energy: -110.873442 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -32.413 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: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -250.435183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.435183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.448656 (E_RNA) where: Base-Base interactions energy: -147.705 where: short stacking energy: -81.028 Base-Backbone interact. energy: 0.028 local terms energy: -102.772461 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -23.357 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: 259 Temperature: 1.100000 Total energy: -187.614447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.614447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.651441 (E_RNA) where: Base-Base interactions energy: -96.422 where: short stacking energy: -54.281 Base-Backbone interact. energy: -0.108 local terms energy: -91.121189 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -11.819 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: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -244.904047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.904047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.015123 (E_RNA) where: Base-Base interactions energy: -152.564 where: short stacking energy: -83.272 Base-Backbone interact. energy: -0.220 local terms energy: -92.230845 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -20.749 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: 7, replica: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -170.387650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.387650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.401915 (E_RNA) where: Base-Base interactions energy: -91.295 where: short stacking energy: -45.109 Base-Backbone interact. energy: -0.638 local terms energy: -78.468659 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -5.290 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: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -153.372521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.372521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.586168 (E_RNA) where: Base-Base interactions energy: -72.693 where: short stacking energy: -47.095 Base-Backbone interact. energy: 2.497 local terms energy: -83.390683 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -18.080 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -11.598 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: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -140.936777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.936777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.186656 (E_RNA) where: Base-Base interactions energy: -78.066 where: short stacking energy: -48.794 Base-Backbone interact. energy: 1.302 local terms energy: -64.423302 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -3.253 tors. eta vs tors. theta energy: -5.140 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: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -140.942620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.942620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.946600 (E_RNA) where: Base-Base interactions energy: -74.161 where: short stacking energy: -43.475 Base-Backbone interact. energy: -0.187 local terms energy: -66.598281 where: bonds (distance) C4'-P energy: -12.728 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -0.772 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -284.901238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.901238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.901238 (E_RNA) where: Base-Base interactions energy: -180.515 where: short stacking energy: -99.976 Base-Backbone interact. energy: -0.002 local terms energy: -104.384136 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -26.323 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: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -285.509448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.509448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.518511 (E_RNA) where: Base-Base interactions energy: -180.154 where: short stacking energy: -96.675 Base-Backbone interact. energy: -0.199 local terms energy: -105.165670 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -27.543 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: 260 Temperature: 1.000000 Total energy: -285.444787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.444787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.799331 (E_RNA) where: Base-Base interactions energy: -185.297 where: short stacking energy: -101.010 Base-Backbone interact. energy: -0.069 local terms energy: -100.432557 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -8.472 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -30.179 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: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -260.538138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.538138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.746616 (E_RNA) where: Base-Base interactions energy: -163.163 where: short stacking energy: -90.468 Base-Backbone interact. energy: 0.496 local terms energy: -98.079394 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -16.025 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -26.169 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -260.663439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.663439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.686988 (E_RNA) where: Base-Base interactions energy: -153.890 where: short stacking energy: -80.623 Base-Backbone interact. energy: -0.054 local terms energy: -106.742941 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -29.497 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -158.613300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.613300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.613300 (E_RNA) where: Base-Base interactions energy: -83.147 where: short stacking energy: -42.135 Base-Backbone interact. energy: -0.313 local terms energy: -75.152938 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -11.049 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: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -167.136671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.136671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.503792 (E_RNA) where: Base-Base interactions energy: -90.757 where: short stacking energy: -40.808 Base-Backbone interact. energy: -0.384 local terms energy: -76.362294 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -5.821 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: 8, replica: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -154.138052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.138052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.138052 (E_RNA) where: Base-Base interactions energy: -83.390 where: short stacking energy: -29.786 Base-Backbone interact. energy: 0.429 local terms energy: -71.177250 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: 0.456 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: 9, replica: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -148.861062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.861062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.870064 (E_RNA) where: Base-Base interactions energy: -73.718 where: short stacking energy: -43.065 Base-Backbone interact. energy: -0.181 local terms energy: -74.971091 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -7.566 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -149.167028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.167028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.169906 (E_RNA) where: Base-Base interactions energy: -78.749 where: short stacking energy: -47.527 Base-Backbone interact. energy: 1.624 local terms energy: -72.044315 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -6.326 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: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -298.694965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.694965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.745362 (E_RNA) where: Base-Base interactions energy: -186.780 where: short stacking energy: -103.985 Base-Backbone interact. energy: -0.182 local terms energy: -111.783725 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -30.284 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -287.582222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.582222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.582831 (E_RNA) where: Base-Base interactions energy: -180.335 where: short stacking energy: -99.163 Base-Backbone interact. energy: -0.044 local terms energy: -107.204582 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -30.877 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -272.777786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.777786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.848833 (E_RNA) where: Base-Base interactions energy: -172.247 where: short stacking energy: -98.032 Base-Backbone interact. energy: -0.079 local terms energy: -100.522188 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -29.343 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: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -259.038480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.038480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.066724 (E_RNA) where: Base-Base interactions energy: -163.732 where: short stacking energy: -85.472 Base-Backbone interact. energy: 1.203 local terms energy: -96.538230 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -22.953 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: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -262.164296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.164296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.253096 (E_RNA) where: Base-Base interactions energy: -160.422 where: short stacking energy: -88.735 Base-Backbone interact. energy: -0.191 local terms energy: -101.640354 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -23.359 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: 261 Temperature: 1.150000 Total energy: -180.129099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.129099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.129099 (E_RNA) where: Base-Base interactions energy: -92.952 where: short stacking energy: -56.446 Base-Backbone interact. energy: 0.806 local terms energy: -87.982761 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -12.368 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -185.902673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.902673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.902673 (E_RNA) where: Base-Base interactions energy: -100.441 where: short stacking energy: -70.809 Base-Backbone interact. energy: -0.038 local terms energy: -85.424082 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -14.053 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -14.156 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: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -156.921202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.921202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.305852 (E_RNA) where: Base-Base interactions energy: -91.516 where: short stacking energy: -51.388 Base-Backbone interact. energy: -0.305 local terms energy: -65.485488 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -14.116 flat angles P-C4'-P energy: -5.100 tors. eta vs tors. theta energy: -10.702 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: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -145.976639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.976639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.977495 (E_RNA) where: Base-Base interactions energy: -82.156 where: short stacking energy: -48.597 Base-Backbone interact. energy: -0.056 local terms energy: -63.764987 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -9.984 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -4.476 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: 261 Temperature: 1.350000 Total energy: -134.137212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.137212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.204040 (E_RNA) where: Base-Base interactions energy: -66.692 where: short stacking energy: -33.724 Base-Backbone interact. energy: 1.445 local terms energy: -68.957549 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: 1.353 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: 262 Temperature: 0.900000 Total energy: -305.577380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.577380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.577380 (E_RNA) where: Base-Base interactions energy: -191.612 where: short stacking energy: -106.979 Base-Backbone interact. energy: -0.007 local terms energy: -113.958516 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -32.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -277.877788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.877788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.917369 (E_RNA) where: Base-Base interactions energy: -168.779 where: short stacking energy: -93.502 Base-Backbone interact. energy: -0.035 local terms energy: -109.103889 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -30.128 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: 262 Temperature: 1.000000 Total energy: -275.380172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.380172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.670957 (E_RNA) where: Base-Base interactions energy: -166.848 where: short stacking energy: -85.199 Base-Backbone interact. energy: -0.004 local terms energy: -108.819103 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -27.046 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: 4, replica: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -268.248360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.248360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.254042 (E_RNA) where: Base-Base interactions energy: -159.875 where: short stacking energy: -85.025 Base-Backbone interact. energy: -0.719 local terms energy: -107.659457 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -27.038 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: 262 Temperature: 1.100000 Total energy: -250.282177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.282177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.282177 (E_RNA) where: Base-Base interactions energy: -154.881 where: short stacking energy: -77.436 Base-Backbone interact. energy: -0.130 local terms energy: -95.271492 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -25.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -163.051350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.051350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.108909 (E_RNA) where: Base-Base interactions energy: -86.944 where: short stacking energy: -54.689 Base-Backbone interact. energy: 4.247 local terms energy: -80.411892 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -10.261 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: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -159.709758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.709758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.720768 (E_RNA) where: Base-Base interactions energy: -79.035 where: short stacking energy: -41.699 Base-Backbone interact. energy: 0.075 local terms energy: -80.760444 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -7.864 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -147.434459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.434459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.434459 (E_RNA) where: Base-Base interactions energy: -79.104 where: short stacking energy: -48.178 Base-Backbone interact. energy: -0.235 local terms energy: -68.095504 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -5.272 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: 9 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -173.592657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.592657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.706106 (E_RNA) where: Base-Base interactions energy: -93.982 where: short stacking energy: -61.438 Base-Backbone interact. energy: -0.116 local terms energy: -79.608341 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: -20.783 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: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -148.553770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.553770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.576512 (E_RNA) where: Base-Base interactions energy: -91.802 where: short stacking energy: -55.293 Base-Backbone interact. energy: 0.300 local terms energy: -57.074763 where: bonds (distance) C4'-P energy: -12.866 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -10.716 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -3.438 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: 263 Temperature: 0.900000 Total energy: -305.575103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.575103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.602193 (E_RNA) where: Base-Base interactions energy: -195.226 where: short stacking energy: -102.049 Base-Backbone interact. energy: -0.028 local terms energy: -110.347675 where: bonds (distance) C4'-P energy: -12.944 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -34.200 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: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -277.604081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.604081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.646545 (E_RNA) where: Base-Base interactions energy: -175.255 where: short stacking energy: -93.859 Base-Backbone interact. energy: 0.092 local terms energy: -102.483472 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -28.019 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -277.536032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.536032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.550001 (E_RNA) where: Base-Base interactions energy: -174.791 where: short stacking energy: -94.770 Base-Backbone interact. energy: 0.011 local terms energy: -102.770157 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -27.191 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -269.504960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.504960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.599846 (E_RNA) where: Base-Base interactions energy: -158.833 where: short stacking energy: -88.036 Base-Backbone interact. energy: -0.731 local terms energy: -110.035393 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -28.261 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: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -254.447802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.447802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.481512 (E_RNA) where: Base-Base interactions energy: -159.977 where: short stacking energy: -81.000 Base-Backbone interact. energy: 0.699 local terms energy: -95.202560 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -24.237 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: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -174.946516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.946516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.946516 (E_RNA) where: Base-Base interactions energy: -98.559 where: short stacking energy: -38.806 Base-Backbone interact. energy: -0.614 local terms energy: -75.773717 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -2.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -171.600554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.600554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.640680 (E_RNA) where: Base-Base interactions energy: -88.761 where: short stacking energy: -56.745 Base-Backbone interact. energy: -0.080 local terms energy: -82.799554 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -7.100 tors. eta vs tors. theta energy: -13.626 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: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -172.897219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.897219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.946482 (E_RNA) where: Base-Base interactions energy: -103.766 where: short stacking energy: -63.205 Base-Backbone interact. energy: -0.174 local terms energy: -69.006047 where: bonds (distance) C4'-P energy: -13.392 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -6.221 tors. eta vs tors. theta energy: -13.077 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: 263 Temperature: 1.300000 Total energy: -128.078492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.078492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.233392 (E_RNA) where: Base-Base interactions energy: -60.134 where: short stacking energy: -29.727 Base-Backbone interact. energy: -0.180 local terms energy: -67.919791 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -8.205 tors. eta vs tors. theta energy: 0.838 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: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -136.069270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.069270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.069270 (E_RNA) where: Base-Base interactions energy: -67.663 where: short stacking energy: -35.154 Base-Backbone interact. energy: -0.161 local terms energy: -68.244885 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -1.409 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: 1, replica: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -284.493563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.493563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.531435 (E_RNA) where: Base-Base interactions energy: -172.713 where: short stacking energy: -95.119 Base-Backbone interact. energy: -0.690 local terms energy: -111.128592 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -28.019 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: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -300.288218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.288218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.303798 (E_RNA) where: Base-Base interactions energy: -198.274 where: short stacking energy: -112.135 Base-Backbone interact. energy: -0.111 local terms energy: -101.919057 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -31.496 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -284.818715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.818715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.073768 (E_RNA) where: Base-Base interactions energy: -181.904 where: short stacking energy: -102.196 Base-Backbone interact. energy: -0.005 local terms energy: -103.164628 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -28.125 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: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -265.659244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.659244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.659244 (E_RNA) where: Base-Base interactions energy: -164.758 where: short stacking energy: -90.100 Base-Backbone interact. energy: -0.120 local terms energy: -100.781085 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -26.368 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: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -244.062291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.062291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.071747 (E_RNA) where: Base-Base interactions energy: -149.204 where: short stacking energy: -74.836 Base-Backbone interact. energy: -0.103 local terms energy: -94.764648 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -23.025 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: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -200.543329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.543329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.559104 (E_RNA) where: Base-Base interactions energy: -121.661 where: short stacking energy: -74.824 Base-Backbone interact. energy: -1.107 local terms energy: -77.791162 where: bonds (distance) C4'-P energy: -9.939 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -18.353 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -171.137131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.137131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.188299 (E_RNA) where: Base-Base interactions energy: -103.192 where: short stacking energy: -63.075 Base-Backbone interact. energy: -0.474 local terms energy: -67.522497 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -8.425 tors. eta vs tors. theta energy: -12.325 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: 264 Temperature: 1.250000 Total energy: -147.528637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.528637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.528637 (E_RNA) where: Base-Base interactions energy: -75.316 where: short stacking energy: -41.663 Base-Backbone interact. energy: -0.588 local terms energy: -71.625059 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -13.123 flat angles P-C4'-P energy: -12.102 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: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -140.696841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.696841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.696841 (E_RNA) where: Base-Base interactions energy: -69.587 where: short stacking energy: -33.368 Base-Backbone interact. energy: -0.439 local terms energy: -70.670711 where: bonds (distance) C4'-P energy: -13.293 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -5.551 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: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -133.473680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.473680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.473680 (E_RNA) where: Base-Base interactions energy: -63.272 where: short stacking energy: -37.107 Base-Backbone interact. energy: -0.525 local terms energy: -69.676460 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -16.717 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -6.879 Dist. restrs. and SS energy: 0.000 (S_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: 265 Temperature: 0.900000 Total energy: -305.668863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.668863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.668863 (E_RNA) where: Base-Base interactions energy: -194.478 where: short stacking energy: -104.857 Base-Backbone interact. energy: -0.025 local terms energy: -111.165947 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -31.568 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: 2, replica: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -281.174916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.174916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.206376 (E_RNA) where: Base-Base interactions energy: -174.280 where: short stacking energy: -97.739 Base-Backbone interact. energy: -0.402 local terms energy: -106.524210 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -25.992 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -287.181417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.181417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.181417 (E_RNA) where: Base-Base interactions energy: -183.281 where: short stacking energy: -106.059 Base-Backbone interact. energy: -0.081 local terms energy: -103.819368 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -29.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -285.732248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.732248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.858822 (E_RNA) where: Base-Base interactions energy: -180.241 where: short stacking energy: -94.134 Base-Backbone interact. energy: -0.007 local terms energy: -105.610726 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -30.218 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: 5, replica: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -237.210471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.210471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.210471 (E_RNA) where: Base-Base interactions energy: -146.131 where: short stacking energy: -69.304 Base-Backbone interact. energy: -0.373 local terms energy: -90.706300 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -11.694 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: 6, replica: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -186.227681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.227681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.239794 (E_RNA) where: Base-Base interactions energy: -109.964 where: short stacking energy: -49.715 Base-Backbone interact. energy: -0.474 local terms energy: -75.801523 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -12.771 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -5.011 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -162.726362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.726362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.756575 (E_RNA) where: Base-Base interactions energy: -102.223 where: short stacking energy: -61.269 Base-Backbone interact. energy: -0.417 local terms energy: -60.116305 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -9.213 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -9.922 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: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -147.330225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.330225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.371738 (E_RNA) where: Base-Base interactions energy: -87.424 where: short stacking energy: -37.963 Base-Backbone interact. energy: -0.231 local terms energy: -59.716394 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -13.910 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -5.201 tors. eta vs tors. theta energy: -3.938 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -143.761345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.761345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.884775 (E_RNA) where: Base-Base interactions energy: -74.391 where: short stacking energy: -41.340 Base-Backbone interact. energy: -0.382 local terms energy: -69.111680 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -1.610 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -133.974723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.974723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.095119 (E_RNA) where: Base-Base interactions energy: -66.534 where: short stacking energy: -39.532 Base-Backbone interact. energy: -0.751 local terms energy: -66.809887 where: bonds (distance) C4'-P energy: -12.244 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -9.685 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: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -306.804124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.804124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.804124 (E_RNA) where: Base-Base interactions energy: -194.479 where: short stacking energy: -102.513 Base-Backbone interact. energy: -0.003 local terms energy: -112.321704 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -29.742 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: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -278.559760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.559760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.635653 (E_RNA) where: Base-Base interactions energy: -174.750 where: short stacking energy: -97.832 Base-Backbone interact. energy: -0.098 local terms energy: -103.786828 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -25.646 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -273.347406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.347406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.347406 (E_RNA) where: Base-Base interactions energy: -167.837 where: short stacking energy: -97.165 Base-Backbone interact. energy: -0.038 local terms energy: -105.472274 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -32.224 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: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -276.216362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.216362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.216362 (E_RNA) where: Base-Base interactions energy: -177.115 where: short stacking energy: -99.458 Base-Backbone interact. energy: -0.301 local terms energy: -98.800090 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -29.190 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: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -239.515584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.515584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.578311 (E_RNA) where: Base-Base interactions energy: -146.483 where: short stacking energy: -81.246 Base-Backbone interact. energy: 0.977 local terms energy: -94.072816 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -18.670 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: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -205.755270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.755270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.772735 (E_RNA) where: Base-Base interactions energy: -119.075 where: short stacking energy: -58.402 Base-Backbone interact. energy: -0.222 local terms energy: -86.475218 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -12.605 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: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -179.433438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.433438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.433438 (E_RNA) where: Base-Base interactions energy: -91.704 where: short stacking energy: -55.601 Base-Backbone interact. energy: 1.335 local terms energy: -89.065083 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -14.506 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -15.290 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: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -171.144065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.144065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.148844 (E_RNA) where: Base-Base interactions energy: -95.111 where: short stacking energy: -54.804 Base-Backbone interact. energy: 6.151 local terms energy: -82.188668 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -10.889 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -139.048060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.048060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.048060 (E_RNA) where: Base-Base interactions energy: -69.092 where: short stacking energy: -38.338 Base-Backbone interact. energy: -0.208 local terms energy: -69.747571 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -8.712 tors. eta vs tors. theta energy: -0.665 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: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -142.145136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.145136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.145136 (E_RNA) where: Base-Base interactions energy: -70.224 where: short stacking energy: -29.470 Base-Backbone interact. energy: -1.053 local terms energy: -70.867925 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -3.831 tors. eta vs tors. theta energy: -2.448 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: 1, replica: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -290.552634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.552634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.553887 (E_RNA) where: Base-Base interactions energy: -181.560 where: short stacking energy: -94.079 Base-Backbone interact. energy: -0.609 local terms energy: -108.385122 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -28.757 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: 267 Temperature: 0.950000 Total energy: -271.104085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.104085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.150919 (E_RNA) where: Base-Base interactions energy: -170.133 where: short stacking energy: -94.697 Base-Backbone interact. energy: -0.014 local terms energy: -101.004165 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -25.876 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: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -259.306697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.306697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.435911 (E_RNA) where: Base-Base interactions energy: -158.264 where: short stacking energy: -88.841 Base-Backbone interact. energy: -0.069 local terms energy: -101.103092 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -24.287 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: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -262.654271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.654271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.654271 (E_RNA) where: Base-Base interactions energy: -156.641 where: short stacking energy: -82.970 Base-Backbone interact. energy: -0.072 local terms energy: -105.941123 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -16.264 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: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -249.318373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.318373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.492590 (E_RNA) where: Base-Base interactions energy: -155.981 where: short stacking energy: -78.581 Base-Backbone interact. energy: -0.085 local terms energy: -93.426385 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -22.030 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -163.526068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.526068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.526068 (E_RNA) where: Base-Base interactions energy: -85.458 where: short stacking energy: -45.855 Base-Backbone interact. energy: -0.230 local terms energy: -77.838187 where: bonds (distance) C4'-P energy: -12.845 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -11.292 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: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -187.131371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.131371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.131371 (E_RNA) where: Base-Base interactions energy: -109.563 where: short stacking energy: -60.043 Base-Backbone interact. energy: -0.350 local terms energy: -77.218632 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -13.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -159.519414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.519414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.519834 (E_RNA) where: Base-Base interactions energy: -82.786 where: short stacking energy: -54.285 Base-Backbone interact. energy: -0.038 local terms energy: -76.696072 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -10.410 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: 9, replica: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -145.898631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.898631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.914252 (E_RNA) where: Base-Base interactions energy: -89.101 where: short stacking energy: -46.686 Base-Backbone interact. energy: 1.308 local terms energy: -58.121369 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -2.396 tors. eta vs tors. theta energy: -4.351 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: 267 Temperature: 1.350000 Total energy: -137.263621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.263621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.263621 (E_RNA) where: Base-Base interactions energy: -70.246 where: short stacking energy: -40.631 Base-Backbone interact. energy: 0.364 local terms energy: -67.381246 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -8.524 tors. eta vs tors. theta energy: -1.756 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: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -298.289035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.289035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.289035 (E_RNA) where: Base-Base interactions energy: -184.807 where: short stacking energy: -96.366 Base-Backbone interact. energy: 3.196 local terms energy: -116.678184 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -32.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -269.531512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.531512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.584552 (E_RNA) where: Base-Base interactions energy: -167.791 where: short stacking energy: -92.642 Base-Backbone interact. energy: -0.234 local terms energy: -101.559823 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -22.780 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -277.993831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.993831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.995706 (E_RNA) where: Base-Base interactions energy: -173.351 where: short stacking energy: -103.146 Base-Backbone interact. energy: 0.281 local terms energy: -104.925944 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -28.391 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -246.841412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.841412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.841412 (E_RNA) where: Base-Base interactions energy: -147.945 where: short stacking energy: -78.554 Base-Backbone interact. energy: 0.439 local terms energy: -99.335588 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -20.617 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: 5, replica: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -262.266941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.266941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.329870 (E_RNA) where: Base-Base interactions energy: -157.685 where: short stacking energy: -89.974 Base-Backbone interact. energy: -0.003 local terms energy: -104.642581 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -25.174 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: 268 Temperature: 1.150000 Total energy: -167.903206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.903206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.910963 (E_RNA) where: Base-Base interactions energy: -84.555 where: short stacking energy: -54.235 Base-Backbone interact. energy: -0.083 local terms energy: -83.273153 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -12.822 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: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -163.149784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.149784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.149784 (E_RNA) where: Base-Base interactions energy: -86.376 where: short stacking energy: -49.538 Base-Backbone interact. energy: -0.222 local terms energy: -76.551461 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -7.402 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: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -163.516889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.516889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.739362 (E_RNA) where: Base-Base interactions energy: -82.013 where: short stacking energy: -45.548 Base-Backbone interact. energy: -0.106 local terms energy: -81.620803 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -7.177 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: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -148.516058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.516058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.516058 (E_RNA) where: Base-Base interactions energy: -79.470 where: short stacking energy: -37.868 Base-Backbone interact. energy: 1.813 local terms energy: -70.858696 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -7.186 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: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -139.683236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.683236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.686293 (E_RNA) where: Base-Base interactions energy: -69.990 where: short stacking energy: -39.713 Base-Backbone interact. energy: -1.352 local terms energy: -68.344225 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -3.918 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: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -297.928503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.928503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.928503 (E_RNA) where: Base-Base interactions energy: -182.153 where: short stacking energy: -100.082 Base-Backbone interact. energy: -0.008 local terms energy: -115.768263 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -32.220 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: 2, replica: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -275.883122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.883122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.883122 (E_RNA) where: Base-Base interactions energy: -169.753 where: short stacking energy: -91.391 Base-Backbone interact. energy: -0.061 local terms energy: -106.068328 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -27.125 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: 3, replica: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -271.087547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.087547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.134985 (E_RNA) where: Base-Base interactions energy: -172.169 where: short stacking energy: -96.840 Base-Backbone interact. energy: -0.096 local terms energy: -98.869733 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -24.116 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: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -251.672671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.672671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.674636 (E_RNA) where: Base-Base interactions energy: -162.777 where: short stacking energy: -83.720 Base-Backbone interact. energy: -0.031 local terms energy: -88.867328 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -6.838 tors. eta vs tors. theta energy: -24.141 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -237.374752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.374752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.374752 (E_RNA) where: Base-Base interactions energy: -144.549 where: short stacking energy: -74.885 Base-Backbone interact. energy: 0.031 local terms energy: -92.856399 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -19.150 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: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -166.914845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.914845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.943245 (E_RNA) where: Base-Base interactions energy: -90.078 where: short stacking energy: -50.302 Base-Backbone interact. energy: -0.065 local terms energy: -76.800081 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -15.172 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -8.491 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -158.178742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.178742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.231586 (E_RNA) where: Base-Base interactions energy: -80.566 where: short stacking energy: -51.649 Base-Backbone interact. energy: -0.406 local terms energy: -77.259442 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -4.957 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: 269 Temperature: 1.250000 Total energy: -155.669673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.669673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.724207 (E_RNA) where: Base-Base interactions energy: -75.212 where: short stacking energy: -46.068 Base-Backbone interact. energy: -0.819 local terms energy: -79.693219 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -8.800 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -139.076997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.076997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.125002 (E_RNA) where: Base-Base interactions energy: -63.726 where: short stacking energy: -35.636 Base-Backbone interact. energy: -0.402 local terms energy: -74.997124 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: 1.386 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: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -137.244390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.244390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.244390 (E_RNA) where: Base-Base interactions energy: -73.062 where: short stacking energy: -42.479 Base-Backbone interact. energy: 0.113 local terms energy: -64.295038 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -13.718 flat angles P-C4'-P energy: -6.230 tors. eta vs tors. theta energy: -9.158 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: 1, replica: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -294.894886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.894886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.948761 (E_RNA) where: Base-Base interactions energy: -184.310 where: short stacking energy: -107.258 Base-Backbone interact. energy: -0.213 local terms energy: -110.424976 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -28.904 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: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -287.437844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.437844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.450552 (E_RNA) where: Base-Base interactions energy: -180.719 where: short stacking energy: -103.271 Base-Backbone interact. energy: -0.046 local terms energy: -106.685121 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -30.842 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: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -279.542478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.542478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.580606 (E_RNA) where: Base-Base interactions energy: -179.625 where: short stacking energy: -102.126 Base-Backbone interact. energy: -0.019 local terms energy: -99.937091 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -28.231 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: 270 Temperature: 1.050000 Total energy: -265.416637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.416637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.416637 (E_RNA) where: Base-Base interactions energy: -163.301 where: short stacking energy: -91.594 Base-Backbone interact. energy: -0.091 local terms energy: -102.025174 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -23.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -247.647598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.647598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.677823 (E_RNA) where: Base-Base interactions energy: -159.199 where: short stacking energy: -83.839 Base-Backbone interact. energy: -0.063 local terms energy: -88.415501 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -6.690 tors. eta vs tors. theta energy: -24.402 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: 270 Temperature: 1.150000 Total energy: -185.212386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.212386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.234280 (E_RNA) where: Base-Base interactions energy: -108.208 where: short stacking energy: -62.173 Base-Backbone interact. energy: -0.058 local terms energy: -76.968623 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -6.832 tors. eta vs tors. theta energy: -19.384 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: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -152.906696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.906696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.906696 (E_RNA) where: Base-Base interactions energy: -83.023 where: short stacking energy: -44.417 Base-Backbone interact. energy: 0.308 local terms energy: -70.191347 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -13.048 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -4.644 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: 270 Temperature: 1.250000 Total energy: -150.240439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.240439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.258823 (E_RNA) where: Base-Base interactions energy: -85.642 where: short stacking energy: -47.618 Base-Backbone interact. energy: -0.404 local terms energy: -64.213165 where: bonds (distance) C4'-P energy: -11.869 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -15.720 flat angles P-C4'-P energy: -7.481 tors. eta vs tors. theta energy: -7.531 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -140.811055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.811055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.839899 (E_RNA) where: Base-Base interactions energy: -76.819 where: short stacking energy: -38.514 Base-Backbone interact. energy: -0.763 local terms energy: -63.257260 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -6.974 tors. eta vs tors. theta energy: -1.351 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -133.931069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.931069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.110347 (E_RNA) where: Base-Base interactions energy: -70.755 where: short stacking energy: -39.108 Base-Backbone interact. energy: 0.190 local terms energy: -63.545034 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -13.360 flat angles P-C4'-P energy: -3.852 tors. eta vs tors. theta energy: -1.535 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -289.091709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.091709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.182738 (E_RNA) where: Base-Base interactions energy: -184.095 where: short stacking energy: -98.433 Base-Backbone interact. energy: -0.008 local terms energy: -105.080351 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -25.061 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -287.377972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.377972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.438903 (E_RNA) where: Base-Base interactions energy: -176.784 where: short stacking energy: -93.439 Base-Backbone interact. energy: -0.123 local terms energy: -110.532377 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -27.023 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: 3, replica: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -273.084224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.084224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.084224 (E_RNA) where: Base-Base interactions energy: -179.433 where: short stacking energy: -97.787 Base-Backbone interact. energy: -0.098 local terms energy: -93.552892 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -14.189 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -23.322 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: 5 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -249.399922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.399922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.676128 (E_RNA) where: Base-Base interactions energy: -148.709 where: short stacking energy: -76.674 Base-Backbone interact. energy: -0.195 local terms energy: -100.771847 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -16.842 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: 5, replica: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -252.671442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.671442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.892115 (E_RNA) where: Base-Base interactions energy: -151.210 where: short stacking energy: -86.159 Base-Backbone interact. energy: -1.072 local terms energy: -100.609858 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -24.476 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: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -171.622367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.622367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.670653 (E_RNA) where: Base-Base interactions energy: -86.409 where: short stacking energy: -55.486 Base-Backbone interact. energy: -0.044 local terms energy: -85.217117 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -11.852 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: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -159.726429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.726429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.995794 (E_RNA) where: Base-Base interactions energy: -83.850 where: short stacking energy: -52.613 Base-Backbone interact. energy: -0.113 local terms energy: -76.033205 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -9.378 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -161.806930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.806930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.806930 (E_RNA) where: Base-Base interactions energy: -88.719 where: short stacking energy: -43.435 Base-Backbone interact. energy: -0.211 local terms energy: -72.877032 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -1.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -155.996644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.996644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.996644 (E_RNA) where: Base-Base interactions energy: -86.317 where: short stacking energy: -57.270 Base-Backbone interact. energy: -0.111 local terms energy: -69.568866 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -8.789 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: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -135.362691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.362691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.649660 (E_RNA) where: Base-Base interactions energy: -70.848 where: short stacking energy: -33.294 Base-Backbone interact. energy: -0.468 local terms energy: -64.334029 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -9.871 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -3.784 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: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -296.889848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.889848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.889848 (E_RNA) where: Base-Base interactions energy: -185.120 where: short stacking energy: -106.357 Base-Backbone interact. energy: -0.017 local terms energy: -111.752892 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -31.002 Dist. restrs. and SS energy: 0.000 (S_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: 272 Temperature: 0.950000 Total energy: -283.749809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.749809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.772415 (E_RNA) where: Base-Base interactions energy: -175.834 where: short stacking energy: -96.951 Base-Backbone interact. energy: -0.595 local terms energy: -107.343232 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -30.770 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: 272 Temperature: 1.000000 Total energy: -255.122853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.122853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.141113 (E_RNA) where: Base-Base interactions energy: -158.281 where: short stacking energy: -84.311 Base-Backbone interact. energy: -0.009 local terms energy: -96.851150 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -18.861 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: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -258.584392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.584392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.588444 (E_RNA) where: Base-Base interactions energy: -160.630 where: short stacking energy: -89.627 Base-Backbone interact. energy: 1.403 local terms energy: -99.360943 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -25.632 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: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -254.625643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.625643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.625643 (E_RNA) where: Base-Base interactions energy: -154.754 where: short stacking energy: -83.551 Base-Backbone interact. energy: 0.848 local terms energy: -100.719525 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -23.778 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: 6, replica: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -183.580918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.580918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.580918 (E_RNA) where: Base-Base interactions energy: -102.054 where: short stacking energy: -61.899 Base-Backbone interact. energy: -0.072 local terms energy: -81.454409 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -14.414 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: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -150.806765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.806765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.928307 (E_RNA) where: Base-Base interactions energy: -79.991 where: short stacking energy: -42.008 Base-Backbone interact. energy: -0.474 local terms energy: -70.463556 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -11.890 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -9.196 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -148.478882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.478882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.478882 (E_RNA) where: Base-Base interactions energy: -87.926 where: short stacking energy: -48.053 Base-Backbone interact. energy: -0.540 local terms energy: -60.012216 where: bonds (distance) C4'-P energy: -12.060 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -12.688 flat angles P-C4'-P energy: -6.375 tors. eta vs tors. theta energy: -7.094 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: 9, replica: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -152.673205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.673205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.716533 (E_RNA) where: Base-Base interactions energy: -83.156 where: short stacking energy: -45.562 Base-Backbone interact. energy: -0.137 local terms energy: -69.423443 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -15.196 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -7.796 tors. eta vs tors. theta energy: -6.794 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -134.300927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.300927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.300927 (E_RNA) where: Base-Base interactions energy: -74.445 where: short stacking energy: -37.214 Base-Backbone interact. energy: -1.260 local terms energy: -58.595409 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -14.252 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -5.938 tors. eta vs tors. theta energy: 0.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -298.504362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.504362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.510451 (E_RNA) where: Base-Base interactions energy: -189.251 where: short stacking energy: -108.790 Base-Backbone interact. energy: 0.062 local terms energy: -109.321025 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -29.548 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: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -271.813309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.813309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.896991 (E_RNA) where: Base-Base interactions energy: -183.090 where: short stacking energy: -85.911 Base-Backbone interact. energy: 1.739 local terms energy: -90.546074 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -8.400 tors. eta vs tors. theta energy: -22.278 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: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -256.204007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.204007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.231088 (E_RNA) where: Base-Base interactions energy: -161.837 where: short stacking energy: -91.675 Base-Backbone interact. energy: -0.074 local terms energy: -94.319491 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -24.311 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: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -251.752658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.752658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.098682 (E_RNA) where: Base-Base interactions energy: -156.312 where: short stacking energy: -81.680 Base-Backbone interact. energy: -0.274 local terms energy: -95.513355 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -22.722 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -242.483692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.483692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.483692 (E_RNA) where: Base-Base interactions energy: -145.246 where: short stacking energy: -79.549 Base-Backbone interact. energy: -0.019 local terms energy: -97.218159 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -22.203 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: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -168.386138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.386138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.459643 (E_RNA) where: Base-Base interactions energy: -82.662 where: short stacking energy: -42.610 Base-Backbone interact. energy: -1.018 local terms energy: -84.779260 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -7.773 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -162.215452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.215452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.254305 (E_RNA) where: Base-Base interactions energy: -96.919 where: short stacking energy: -48.422 Base-Backbone interact. energy: -0.771 local terms energy: -64.564526 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -11.714 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -5.231 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: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -156.899950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.899950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.899950 (E_RNA) where: Base-Base interactions energy: -81.032 where: short stacking energy: -51.941 Base-Backbone interact. energy: -0.407 local terms energy: -75.460693 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -9.385 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: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -149.495967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.495967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.514101 (E_RNA) where: Base-Base interactions energy: -80.683 where: short stacking energy: -53.423 Base-Backbone interact. energy: -0.254 local terms energy: -68.576690 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -12.190 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -9.604 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: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -140.803141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.803141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.102544 (E_RNA) where: Base-Base interactions energy: -79.887 where: short stacking energy: -38.816 Base-Backbone interact. energy: 0.444 local terms energy: -61.659158 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -16.344 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: 2.448 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: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -297.407064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.407064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.470440 (E_RNA) where: Base-Base interactions energy: -187.028 where: short stacking energy: -102.770 Base-Backbone interact. energy: 0.879 local terms energy: -111.321713 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -15.703 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -31.996 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: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -274.879191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.879191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.371402 (E_RNA) where: Base-Base interactions energy: -172.245 where: short stacking energy: -78.868 Base-Backbone interact. energy: -0.288 local terms energy: -102.838740 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -22.108 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -275.982796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.982796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.982796 (E_RNA) where: Base-Base interactions energy: -172.301 where: short stacking energy: -95.296 Base-Backbone interact. energy: 0.352 local terms energy: -104.034265 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -27.471 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: 4, replica: 5 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -246.689740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.689740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.689740 (E_RNA) where: Base-Base interactions energy: -154.583 where: short stacking energy: -83.702 Base-Backbone interact. energy: -0.130 local terms energy: -91.975950 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -16.096 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: 5, replica: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -241.662219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.662219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.669077 (E_RNA) where: Base-Base interactions energy: -145.286 where: short stacking energy: -73.032 Base-Backbone interact. energy: -0.078 local terms energy: -96.304731 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -21.046 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: 274 Temperature: 1.150000 Total energy: -162.934059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.934059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.934059 (E_RNA) where: Base-Base interactions energy: -89.605 where: short stacking energy: -49.916 Base-Backbone interact. energy: -0.083 local terms energy: -73.245588 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -7.697 tors. eta vs tors. theta energy: -10.048 Dist. restrs. and SS energy: -0.000 (S_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: 274 Temperature: 1.200000 Total energy: -163.123603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.123603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.123603 (E_RNA) where: Base-Base interactions energy: -90.153 where: short stacking energy: -42.606 Base-Backbone interact. energy: -1.010 local terms energy: -71.961210 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -8.004 tors. eta vs tors. theta energy: -8.062 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: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -136.150942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.150942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.150942 (E_RNA) where: Base-Base interactions energy: -67.433 where: short stacking energy: -36.206 Base-Backbone interact. energy: -0.595 local terms energy: -68.122959 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -6.641 tors. eta vs tors. theta energy: -5.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -144.385130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.385130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.385130 (E_RNA) where: Base-Base interactions energy: -67.135 where: short stacking energy: -35.538 Base-Backbone interact. energy: -0.245 local terms energy: -77.005061 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -13.421 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -5.255 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: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -149.259639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.259639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.259639 (E_RNA) where: Base-Base interactions energy: -80.523 where: short stacking energy: -45.532 Base-Backbone interact. energy: -0.136 local terms energy: -68.600696 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -6.273 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: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -287.473318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.473318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.494993 (E_RNA) where: Base-Base interactions energy: -184.161 where: short stacking energy: -99.824 Base-Backbone interact. energy: -0.036 local terms energy: -103.298460 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -28.389 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: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -285.342441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.342441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.349645 (E_RNA) where: Base-Base interactions energy: -181.920 where: short stacking energy: -98.770 Base-Backbone interact. energy: -0.007 local terms energy: -103.422237 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -26.995 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: 275 Temperature: 1.000000 Total energy: -249.848100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.848100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.031753 (E_RNA) where: Base-Base interactions energy: -151.747 where: short stacking energy: -79.168 Base-Backbone interact. energy: -0.071 local terms energy: -98.213880 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -23.306 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -246.583117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.583117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.583117 (E_RNA) where: Base-Base interactions energy: -145.102 where: short stacking energy: -80.304 Base-Backbone interact. energy: -0.051 local terms energy: -101.429362 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -22.560 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: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -254.723742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.723742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.729505 (E_RNA) where: Base-Base interactions energy: -163.761 where: short stacking energy: -86.620 Base-Backbone interact. energy: -0.408 local terms energy: -90.560124 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -13.323 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -22.925 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: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -159.512889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.512889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.530466 (E_RNA) where: Base-Base interactions energy: -82.548 where: short stacking energy: -46.390 Base-Backbone interact. energy: -0.591 local terms energy: -76.391589 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -11.466 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -11.863 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: 2 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -153.715491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.715491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.715491 (E_RNA) where: Base-Base interactions energy: -71.124 where: short stacking energy: -42.326 Base-Backbone interact. energy: -0.143 local terms energy: -82.447833 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -13.242 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: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -138.804907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.804907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.831141 (E_RNA) where: Base-Base interactions energy: -63.762 where: short stacking energy: -33.378 Base-Backbone interact. energy: -0.623 local terms energy: -74.445729 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -2.887 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: 275 Temperature: 1.300000 Total energy: -139.460302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.460302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.626624 (E_RNA) where: Base-Base interactions energy: -65.104 where: short stacking energy: -38.212 Base-Backbone interact. energy: -0.307 local terms energy: -74.216058 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -13.631 flat angles P-C4'-P energy: -9.054 tors. eta vs tors. theta energy: -7.243 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -129.104392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.104392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.117793 (E_RNA) where: Base-Base interactions energy: -65.014 where: short stacking energy: -34.711 Base-Backbone interact. energy: 0.977 local terms energy: -65.080244 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -6.174 tors. eta vs tors. theta energy: -1.943 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: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -291.502261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.502261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.502261 (E_RNA) where: Base-Base interactions energy: -176.400 where: short stacking energy: -103.795 Base-Backbone interact. energy: -0.001 local terms energy: -115.101538 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -29.723 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: 2, replica: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -289.359099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.359099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.359099 (E_RNA) where: Base-Base interactions energy: -172.758 where: short stacking energy: -93.928 Base-Backbone interact. energy: -0.008 local terms energy: -116.593160 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -30.051 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: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -262.387092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.387092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.416487 (E_RNA) where: Base-Base interactions energy: -165.278 where: short stacking energy: -83.688 Base-Backbone interact. energy: -1.128 local terms energy: -96.010632 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -23.567 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: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -232.508883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.508883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.582693 (E_RNA) where: Base-Base interactions energy: -143.501 where: short stacking energy: -78.877 Base-Backbone interact. energy: -0.011 local terms energy: -89.070153 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -18.418 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: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -277.361840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.361840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.361840 (E_RNA) where: Base-Base interactions energy: -167.929 where: short stacking energy: -92.326 Base-Backbone interact. energy: -0.430 local terms energy: -109.002538 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -26.772 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: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -180.993643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.993643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.047035 (E_RNA) where: Base-Base interactions energy: -98.095 where: short stacking energy: -53.481 Base-Backbone interact. energy: -1.252 local terms energy: -81.699296 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -13.423 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: 276 Temperature: 1.200000 Total energy: -158.250121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.250121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.250121 (E_RNA) where: Base-Base interactions energy: -78.554 where: short stacking energy: -47.139 Base-Backbone interact. energy: -0.414 local terms energy: -79.282182 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -7.527 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -139.219645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.219645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.294533 (E_RNA) where: Base-Base interactions energy: -71.880 where: short stacking energy: -45.273 Base-Backbone interact. energy: -0.074 local terms energy: -67.340856 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -11.824 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -9.820 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -143.144809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.144809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.144809 (E_RNA) where: Base-Base interactions energy: -65.584 where: short stacking energy: -43.830 Base-Backbone interact. energy: -0.212 local terms energy: -77.348240 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -1.310 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: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -131.012308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.012308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.032605 (E_RNA) where: Base-Base interactions energy: -70.534 where: short stacking energy: -42.743 Base-Backbone interact. energy: 0.212 local terms energy: -60.710487 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -15.588 flat angles P-C4'-P energy: -6.199 tors. eta vs tors. theta energy: -4.806 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: 277 Temperature: 0.900000 Total energy: -296.829787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.829787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.072079 (E_RNA) where: Base-Base interactions energy: -194.677 where: short stacking energy: -109.770 Base-Backbone interact. energy: -0.025 local terms energy: -102.369545 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -28.464 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -292.113386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.113386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.222980 (E_RNA) where: Base-Base interactions energy: -187.506 where: short stacking energy: -109.859 Base-Backbone interact. energy: -0.018 local terms energy: -104.699174 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -30.854 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: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -265.889251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.889251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.895044 (E_RNA) where: Base-Base interactions energy: -167.557 where: short stacking energy: -89.311 Base-Backbone interact. energy: -0.041 local terms energy: -98.296570 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -22.836 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -256.074489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.074489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.089849 (E_RNA) where: Base-Base interactions energy: -161.180 where: short stacking energy: -82.593 Base-Backbone interact. energy: -0.162 local terms energy: -94.747420 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -15.460 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -24.067 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: 277 Temperature: 1.100000 Total energy: -244.907482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.907482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.920592 (E_RNA) where: Base-Base interactions energy: -150.623 where: short stacking energy: -76.668 Base-Backbone interact. energy: -0.305 local terms energy: -93.992052 where: bonds (distance) C4'-P energy: -11.862 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -19.991 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: 6, replica: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -161.986963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.986963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.986963 (E_RNA) where: Base-Base interactions energy: -85.859 where: short stacking energy: -55.491 Base-Backbone interact. energy: -0.311 local terms energy: -75.816731 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -8.951 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: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -156.666622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.666622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.666622 (E_RNA) where: Base-Base interactions energy: -80.822 where: short stacking energy: -44.448 Base-Backbone interact. energy: 0.245 local terms energy: -76.090352 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -15.239 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -8.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -135.523316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.523316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.534367 (E_RNA) where: Base-Base interactions energy: -67.671 where: short stacking energy: -37.919 Base-Backbone interact. energy: 0.741 local terms energy: -68.604492 where: bonds (distance) C4'-P energy: -9.361 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: 0.580 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: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -145.523828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.523828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.523828 (E_RNA) where: Base-Base interactions energy: -72.035 where: short stacking energy: -40.686 Base-Backbone interact. energy: -0.636 local terms energy: -72.852339 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -12.586 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: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -136.352040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.352040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.352040 (E_RNA) where: Base-Base interactions energy: -73.247 where: short stacking energy: -34.163 Base-Backbone interact. energy: 0.384 local terms energy: -63.489259 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -4.271 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: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -291.738685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.738685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.738685 (E_RNA) where: Base-Base interactions energy: -184.091 where: short stacking energy: -102.779 Base-Backbone interact. energy: -0.006 local terms energy: -107.642373 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -31.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -282.336271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.336271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.336271 (E_RNA) where: Base-Base interactions energy: -171.269 where: short stacking energy: -99.590 Base-Backbone interact. energy: -0.079 local terms energy: -110.987620 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -29.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -275.730213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.730213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.730366 (E_RNA) where: Base-Base interactions energy: -173.153 where: short stacking energy: -95.621 Base-Backbone interact. energy: -0.009 local terms energy: -102.567952 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -27.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -276.350195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.350195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.350195 (E_RNA) where: Base-Base interactions energy: -170.592 where: short stacking energy: -96.405 Base-Backbone interact. energy: -0.038 local terms energy: -105.720172 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -14.208 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: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -265.249131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.249131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.251536 (E_RNA) where: Base-Base interactions energy: -164.660 where: short stacking energy: -95.957 Base-Backbone interact. energy: -0.008 local terms energy: -100.583362 where: bonds (distance) C4'-P energy: -14.101 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -30.306 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: 278 Temperature: 1.150000 Total energy: -173.923013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.923013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.089861 (E_RNA) where: Base-Base interactions energy: -97.562 where: short stacking energy: -62.332 Base-Backbone interact. energy: 0.567 local terms energy: -77.094764 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -14.852 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: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -171.372563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.372563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.493666 (E_RNA) where: Base-Base interactions energy: -92.846 where: short stacking energy: -55.974 Base-Backbone interact. energy: -0.336 local terms energy: -78.311675 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -9.047 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -157.520640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.520640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.626694 (E_RNA) where: Base-Base interactions energy: -80.919 where: short stacking energy: -47.092 Base-Backbone interact. energy: -0.122 local terms energy: -76.585062 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -14.055 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: 278 Temperature: 1.300000 Total energy: -141.720686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.720686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.720686 (E_RNA) where: Base-Base interactions energy: -67.848 where: short stacking energy: -40.910 Base-Backbone interact. energy: -0.080 local terms energy: -73.792446 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -14.891 flat angles P-C4'-P energy: -15.338 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: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -150.871413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.871413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.972923 (E_RNA) where: Base-Base interactions energy: -82.075 where: short stacking energy: -45.354 Base-Backbone interact. energy: -0.172 local terms energy: -68.726006 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -13.733 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -8.758 tors. eta vs tors. theta energy: -12.462 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: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -301.641014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.641014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.725581 (E_RNA) where: Base-Base interactions energy: -191.910 where: short stacking energy: -112.171 Base-Backbone interact. energy: -0.002 local terms energy: -109.814405 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -32.317 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -280.764260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.764260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.764260 (E_RNA) where: Base-Base interactions energy: -176.648 where: short stacking energy: -99.195 Base-Backbone interact. energy: -0.110 local terms energy: -104.006212 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -12.979 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: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -276.318092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.318092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.318092 (E_RNA) where: Base-Base interactions energy: -170.194 where: short stacking energy: -95.861 Base-Backbone interact. energy: -0.006 local terms energy: -106.118096 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -29.598 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: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -277.200608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.200608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.200608 (E_RNA) where: Base-Base interactions energy: -178.697 where: short stacking energy: -92.501 Base-Backbone interact. energy: -0.011 local terms energy: -98.492683 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -25.213 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: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -248.568617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.568617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.568617 (E_RNA) where: Base-Base interactions energy: -155.443 where: short stacking energy: -83.543 Base-Backbone interact. energy: -0.049 local terms energy: -93.077093 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -13.353 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -24.530 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: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -169.951396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.951396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.951396 (E_RNA) where: Base-Base interactions energy: -87.997 where: short stacking energy: -55.602 Base-Backbone interact. energy: -0.125 local terms energy: -81.829686 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -10.473 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: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -156.186807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.186807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.189417 (E_RNA) where: Base-Base interactions energy: -81.545 where: short stacking energy: -46.222 Base-Backbone interact. energy: -0.258 local terms energy: -74.386464 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -5.304 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: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -148.348371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.348371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.348371 (E_RNA) where: Base-Base interactions energy: -81.308 where: short stacking energy: -50.499 Base-Backbone interact. energy: -0.146 local terms energy: -66.893856 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -11.965 flat angles P-C4'-P energy: -6.772 tors. eta vs tors. theta energy: -6.443 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: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -137.046894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.046894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.046894 (E_RNA) where: Base-Base interactions energy: -79.970 where: short stacking energy: -43.870 Base-Backbone interact. energy: 2.245 local terms energy: -59.322132 where: bonds (distance) C4'-P energy: -10.692 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -1.909 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: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -149.339623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.339623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.664306 (E_RNA) where: Base-Base interactions energy: -77.105 where: short stacking energy: -43.127 Base-Backbone interact. energy: -0.085 local terms energy: -72.474311 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -7.804 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: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -293.685306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.685306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.807795 (E_RNA) where: Base-Base interactions energy: -185.025 where: short stacking energy: -98.207 Base-Backbone interact. energy: -0.510 local terms energy: -108.273165 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -30.788 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: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -285.576168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.576168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.720144 (E_RNA) where: Base-Base interactions energy: -172.997 where: short stacking energy: -97.607 Base-Backbone interact. energy: -0.096 local terms energy: -112.627356 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -30.792 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: 3, replica: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -266.112908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.112908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.158348 (E_RNA) where: Base-Base interactions energy: -170.183 where: short stacking energy: -89.828 Base-Backbone interact. energy: -0.471 local terms energy: -95.505168 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -22.591 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: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -254.319866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.319866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.340976 (E_RNA) where: Base-Base interactions energy: -161.910 where: short stacking energy: -93.122 Base-Backbone interact. energy: -0.040 local terms energy: -92.391050 where: bonds (distance) C4'-P energy: -10.674 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -23.783 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: 280 Temperature: 1.100000 Total energy: -255.638832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.638832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.739701 (E_RNA) where: Base-Base interactions energy: -159.476 where: short stacking energy: -91.124 Base-Backbone interact. energy: -0.254 local terms energy: -96.009215 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -25.877 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -181.401654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.401654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.418529 (E_RNA) where: Base-Base interactions energy: -98.378 where: short stacking energy: -56.633 Base-Backbone interact. energy: -0.096 local terms energy: -82.944841 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -11.373 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -150.216368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.216368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.216368 (E_RNA) where: Base-Base interactions energy: -79.851 where: short stacking energy: -46.817 Base-Backbone interact. energy: -0.255 local terms energy: -70.110491 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -7.817 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: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -152.187054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.187054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.187054 (E_RNA) where: Base-Base interactions energy: -83.065 where: short stacking energy: -44.318 Base-Backbone interact. energy: -0.176 local terms energy: -68.945360 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -5.189 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: 9, replica: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -142.340291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.340291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.365014 (E_RNA) where: Base-Base interactions energy: -83.752 where: short stacking energy: -41.826 Base-Backbone interact. energy: -0.864 local terms energy: -57.749278 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -13.007 flat angles C4'-P-C4' energy: -11.459 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -4.417 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: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -144.307306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.307306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.413190 (E_RNA) where: Base-Base interactions energy: -71.424 where: short stacking energy: -45.825 Base-Backbone interact. energy: -0.209 local terms energy: -72.780521 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -7.811 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -283.810515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.810515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.810515 (E_RNA) where: Base-Base interactions energy: -175.121 where: short stacking energy: -92.267 Base-Backbone interact. energy: -0.206 local terms energy: -108.484214 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -15.271 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: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -280.501734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.501734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.501734 (E_RNA) where: Base-Base interactions energy: -175.474 where: short stacking energy: -98.844 Base-Backbone interact. energy: -0.007 local terms energy: -105.020887 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -27.394 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -258.801841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.801841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.814790 (E_RNA) where: Base-Base interactions energy: -165.284 where: short stacking energy: -80.430 Base-Backbone interact. energy: -0.212 local terms energy: -93.318693 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -19.494 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: 281 Temperature: 1.050000 Total energy: -265.537079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.537079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.537079 (E_RNA) where: Base-Base interactions energy: -165.347 where: short stacking energy: -85.249 Base-Backbone interact. energy: 0.628 local terms energy: -100.818938 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -24.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -246.906571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.906571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.939966 (E_RNA) where: Base-Base interactions energy: -146.516 where: short stacking energy: -71.046 Base-Backbone interact. energy: -0.006 local terms energy: -100.417865 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -24.222 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: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -154.731232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.731232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.879383 (E_RNA) where: Base-Base interactions energy: -79.466 where: short stacking energy: -45.666 Base-Backbone interact. energy: 1.106 local terms energy: -76.519901 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -3.420 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -173.518184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.518184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.527572 (E_RNA) where: Base-Base interactions energy: -100.919 where: short stacking energy: -57.666 Base-Backbone interact. energy: -0.178 local terms energy: -72.431375 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -4.255 tors. eta vs tors. theta energy: -14.158 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: 281 Temperature: 1.250000 Total energy: -150.779876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.779876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.784404 (E_RNA) where: Base-Base interactions energy: -72.914 where: short stacking energy: -30.628 Base-Backbone interact. energy: -0.297 local terms energy: -77.573487 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -1.013 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: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -133.989915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.989915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.989915 (E_RNA) where: Base-Base interactions energy: -69.618 where: short stacking energy: -26.688 Base-Backbone interact. energy: 0.754 local terms energy: -65.125747 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -14.791 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -0.632 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: 281 Temperature: 1.350000 Total energy: -134.930644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.930644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.246759 (E_RNA) where: Base-Base interactions energy: -57.824 where: short stacking energy: -42.880 Base-Backbone interact. energy: -0.392 local terms energy: -77.031083 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -12.569 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -8.544 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: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -285.131685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.131685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.135741 (E_RNA) where: Base-Base interactions energy: -182.064 where: short stacking energy: -100.545 Base-Backbone interact. energy: 0.366 local terms energy: -103.437088 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -28.254 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: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -275.209364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.209364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.321535 (E_RNA) where: Base-Base interactions energy: -178.368 where: short stacking energy: -99.248 Base-Backbone interact. energy: -0.185 local terms energy: -96.768773 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -28.448 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -268.286223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.286223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.359617 (E_RNA) where: Base-Base interactions energy: -168.393 where: short stacking energy: -94.419 Base-Backbone interact. energy: -0.062 local terms energy: -99.904203 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -26.993 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: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -247.231568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.231568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.263210 (E_RNA) where: Base-Base interactions energy: -150.414 where: short stacking energy: -76.990 Base-Backbone interact. energy: -0.407 local terms energy: -96.442657 where: bonds (distance) C4'-P energy: -14.158 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -22.056 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: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -269.146855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.146855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.146855 (E_RNA) where: Base-Base interactions energy: -166.342 where: short stacking energy: -88.377 Base-Backbone interact. energy: -0.106 local terms energy: -102.698832 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -25.815 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: 6, replica: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -153.221377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.221377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.369811 (E_RNA) where: Base-Base interactions energy: -78.335 where: short stacking energy: -48.971 Base-Backbone interact. energy: -0.391 local terms energy: -74.643692 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -17.114 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -8.825 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -163.074989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.074989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.202691 (E_RNA) where: Base-Base interactions energy: -85.877 where: short stacking energy: -47.686 Base-Backbone interact. energy: -0.348 local terms energy: -76.978218 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -3.794 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -159.062039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.062039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.067801 (E_RNA) where: Base-Base interactions energy: -81.856 where: short stacking energy: -50.182 Base-Backbone interact. energy: -0.110 local terms energy: -77.100959 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -15.882 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -10.725 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: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -162.869159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.869159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.078117 (E_RNA) where: Base-Base interactions energy: -90.653 where: short stacking energy: -49.075 Base-Backbone interact. energy: 0.135 local terms energy: -72.559611 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -11.352 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -12.172 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: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -149.286602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.286602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.415450 (E_RNA) where: Base-Base interactions energy: -78.944 where: short stacking energy: -52.153 Base-Backbone interact. energy: -0.752 local terms energy: -69.719401 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -7.651 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: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -286.965666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.965666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.029716 (E_RNA) where: Base-Base interactions energy: -173.882 where: short stacking energy: -99.086 Base-Backbone interact. energy: -1.310 local terms energy: -111.837834 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -30.296 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: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -278.555792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.555792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.625007 (E_RNA) where: Base-Base interactions energy: -172.221 where: short stacking energy: -94.145 Base-Backbone interact. energy: -0.010 local terms energy: -106.393814 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -24.011 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: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -271.637854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.637854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.637854 (E_RNA) where: Base-Base interactions energy: -166.152 where: short stacking energy: -85.709 Base-Backbone interact. energy: -0.127 local terms energy: -105.358728 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -19.150 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: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -275.731858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.731858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.731858 (E_RNA) where: Base-Base interactions energy: -173.107 where: short stacking energy: -94.368 Base-Backbone interact. energy: 0.331 local terms energy: -102.955732 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -15.386 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: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -254.790873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.790873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.800120 (E_RNA) where: Base-Base interactions energy: -156.081 where: short stacking energy: -88.181 Base-Backbone interact. energy: -0.338 local terms energy: -98.381530 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -9.448 tors. eta vs tors. theta energy: -27.688 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: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -178.595360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.595360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.595360 (E_RNA) where: Base-Base interactions energy: -107.038 where: short stacking energy: -55.244 Base-Backbone interact. energy: -0.261 local terms energy: -71.295577 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -13.077 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -7.918 tors. eta vs tors. theta energy: -12.813 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: 7, replica: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -165.587515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.587515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.618182 (E_RNA) where: Base-Base interactions energy: -87.200 where: short stacking energy: -62.049 Base-Backbone interact. energy: 0.108 local terms energy: -78.526273 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -13.154 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: 283 Temperature: 1.250000 Total energy: -152.502070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.502070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.519056 (E_RNA) where: Base-Base interactions energy: -77.831 where: short stacking energy: -39.673 Base-Backbone interact. energy: -0.705 local terms energy: -73.982736 where: bonds (distance) C4'-P energy: -13.335 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -10.253 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -141.699926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.699926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.818453 (E_RNA) where: Base-Base interactions energy: -82.747 where: short stacking energy: -53.441 Base-Backbone interact. energy: 1.459 local terms energy: -60.530979 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -13.997 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -5.567 tors. eta vs tors. theta energy: -5.368 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -151.036256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.036256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.137129 (E_RNA) where: Base-Base interactions energy: -80.787 where: short stacking energy: -53.289 Base-Backbone interact. energy: -0.314 local terms energy: -70.035468 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -7.708 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -286.690490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.690490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.736262 (E_RNA) where: Base-Base interactions energy: -178.740 where: short stacking energy: -92.464 Base-Backbone interact. energy: -0.171 local terms energy: -107.825026 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -28.786 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: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -299.707237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.707237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.707237 (E_RNA) where: Base-Base interactions energy: -186.949 where: short stacking energy: -100.759 Base-Backbone interact. energy: -0.010 local terms energy: -112.748151 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -32.250 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: 3, replica: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -284.825890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.825890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.941444 (E_RNA) where: Base-Base interactions energy: -176.670 where: short stacking energy: -98.620 Base-Backbone interact. energy: -0.010 local terms energy: -108.261639 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -29.488 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: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -243.838016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.838016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.856769 (E_RNA) where: Base-Base interactions energy: -148.598 where: short stacking energy: -77.501 Base-Backbone interact. energy: 0.942 local terms energy: -96.200301 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -19.525 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -252.903342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.903342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.056205 (E_RNA) where: Base-Base interactions energy: -158.099 where: short stacking energy: -80.396 Base-Backbone interact. energy: -0.237 local terms energy: -94.720267 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -22.913 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: 6, replica: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -185.047838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.047838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.097743 (E_RNA) where: Base-Base interactions energy: -99.745 where: short stacking energy: -56.439 Base-Backbone interact. energy: -0.325 local terms energy: -85.028519 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -12.457 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: 284 Temperature: 1.200000 Total energy: -167.231944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.231944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.238941 (E_RNA) where: Base-Base interactions energy: -80.537 where: short stacking energy: -48.916 Base-Backbone interact. energy: -0.251 local terms energy: -86.450368 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -11.727 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: 284 Temperature: 1.250000 Total energy: -144.820640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.820640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.086144 (E_RNA) where: Base-Base interactions energy: -69.896 where: short stacking energy: -43.014 Base-Backbone interact. energy: 0.753 local terms energy: -75.942724 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -6.341 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: 9, replica: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -158.865967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.865967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.865967 (E_RNA) where: Base-Base interactions energy: -81.658 where: short stacking energy: -49.897 Base-Backbone interact. energy: -0.360 local terms energy: -76.848010 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -10.923 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: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -139.702421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.702421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.748446 (E_RNA) where: Base-Base interactions energy: -63.781 where: short stacking energy: -29.384 Base-Backbone interact. energy: -0.114 local terms energy: -75.853631 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -6.430 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -279.751642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.751642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.915187 (E_RNA) where: Base-Base interactions energy: -173.955 where: short stacking energy: -93.645 Base-Backbone interact. energy: -0.207 local terms energy: -105.753733 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -24.704 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -280.049049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.049049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.160504 (E_RNA) where: Base-Base interactions energy: -175.289 where: short stacking energy: -100.036 Base-Backbone interact. energy: -0.010 local terms energy: -104.861478 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -28.632 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: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -278.377483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.377483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.377483 (E_RNA) where: Base-Base interactions energy: -178.216 where: short stacking energy: -93.312 Base-Backbone interact. energy: -1.095 local terms energy: -99.066845 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -30.149 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: 4, replica: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -268.021411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.021411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.081070 (E_RNA) where: Base-Base interactions energy: -164.417 where: short stacking energy: -83.390 Base-Backbone interact. energy: -0.634 local terms energy: -103.029565 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -23.363 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -244.293999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.293999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.293999 (E_RNA) where: Base-Base interactions energy: -152.593 where: short stacking energy: -80.527 Base-Backbone interact. energy: -0.063 local terms energy: -91.637437 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -19.917 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -188.573549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.573549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.575413 (E_RNA) where: Base-Base interactions energy: -97.809 where: short stacking energy: -64.081 Base-Backbone interact. energy: -0.617 local terms energy: -90.149902 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -20.140 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -148.008079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.008079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.024846 (E_RNA) where: Base-Base interactions energy: -77.031 where: short stacking energy: -50.619 Base-Backbone interact. energy: 0.252 local terms energy: -71.245540 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -3.399 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: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -162.604648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.604648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.910852 (E_RNA) where: Base-Base interactions energy: -97.391 where: short stacking energy: -56.668 Base-Backbone interact. energy: -0.351 local terms energy: -65.168716 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -15.539 flat angles P-C4'-P energy: -2.623 tors. eta vs tors. theta energy: -6.725 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: 285 Temperature: 1.300000 Total energy: -140.018520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.018520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.018520 (E_RNA) where: Base-Base interactions energy: -58.849 where: short stacking energy: -35.284 Base-Backbone interact. energy: -0.223 local terms energy: -80.946226 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -8.777 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: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -133.873218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.873218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.899830 (E_RNA) where: Base-Base interactions energy: -69.847 where: short stacking energy: -38.127 Base-Backbone interact. energy: -0.180 local terms energy: -63.872285 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -7.818 tors. eta vs tors. theta energy: -0.927 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -302.506236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.506236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.685317 (E_RNA) where: Base-Base interactions energy: -182.853 where: short stacking energy: -109.955 Base-Backbone interact. energy: -0.057 local terms energy: -119.775628 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -35.662 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -284.048760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.048760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.048760 (E_RNA) where: Base-Base interactions energy: -177.382 where: short stacking energy: -94.109 Base-Backbone interact. energy: -0.072 local terms energy: -106.594423 where: bonds (distance) C4'-P energy: -11.458 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -15.539 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: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -285.217760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.217760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.217760 (E_RNA) where: Base-Base interactions energy: -174.760 where: short stacking energy: -95.689 Base-Backbone interact. energy: -0.042 local terms energy: -110.416077 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -27.969 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: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -266.429126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.429126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.535381 (E_RNA) where: Base-Base interactions energy: -164.021 where: short stacking energy: -87.679 Base-Backbone interact. energy: -0.552 local terms energy: -101.961850 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -25.097 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -247.596210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.596210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.596210 (E_RNA) where: Base-Base interactions energy: -156.297 where: short stacking energy: -88.149 Base-Backbone interact. energy: -0.007 local terms energy: -91.292218 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -24.498 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: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -195.547856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.547856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.555845 (E_RNA) where: Base-Base interactions energy: -104.325 where: short stacking energy: -68.846 Base-Backbone interact. energy: -0.015 local terms energy: -91.215876 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -21.455 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: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -156.251675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.251675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.272454 (E_RNA) where: Base-Base interactions energy: -86.802 where: short stacking energy: -53.060 Base-Backbone interact. energy: 0.108 local terms energy: -69.578360 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -0.691 tors. eta vs tors. theta energy: -7.164 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: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -155.938056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.938056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.953793 (E_RNA) where: Base-Base interactions energy: -74.739 where: short stacking energy: -49.781 Base-Backbone interact. energy: -0.218 local terms energy: -80.996501 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -10.499 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: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -131.128022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.128022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.179550 (E_RNA) where: Base-Base interactions energy: -65.410 where: short stacking energy: -36.290 Base-Backbone interact. energy: -0.303 local terms energy: -65.466841 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -12.665 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: 0.865 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: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -146.594325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.594325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.595964 (E_RNA) where: Base-Base interactions energy: -73.547 where: short stacking energy: -41.314 Base-Backbone interact. energy: -0.268 local terms energy: -72.780487 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -4.110 tors. eta vs tors. theta energy: -12.796 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: 287 Temperature: 0.900000 Total energy: -297.755814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.755814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.755814 (E_RNA) where: Base-Base interactions energy: -185.072 where: short stacking energy: -102.615 Base-Backbone interact. energy: -0.012 local terms energy: -112.672171 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -32.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -295.332873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.332873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.387621 (E_RNA) where: Base-Base interactions energy: -181.254 where: short stacking energy: -98.745 Base-Backbone interact. energy: -0.121 local terms energy: -114.012160 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -26.460 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: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -286.940485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.940485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.940485 (E_RNA) where: Base-Base interactions energy: -179.890 where: short stacking energy: -99.346 Base-Backbone interact. energy: -0.160 local terms energy: -106.890654 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -30.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -275.826686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.826686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.827038 (E_RNA) where: Base-Base interactions energy: -167.905 where: short stacking energy: -97.182 Base-Backbone interact. energy: -0.033 local terms energy: -107.889169 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -29.246 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: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -259.034640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.034640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.034640 (E_RNA) where: Base-Base interactions energy: -158.827 where: short stacking energy: -86.028 Base-Backbone interact. energy: -0.080 local terms energy: -100.126749 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -23.321 Dist. restrs. and SS energy: 0.000 (S_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: 287 Temperature: 1.150000 Total energy: -171.648034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.648034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.699504 (E_RNA) where: Base-Base interactions energy: -86.758 where: short stacking energy: -46.884 Base-Backbone interact. energy: -0.629 local terms energy: -84.312700 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -8.345 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: 287 Temperature: 1.200000 Total energy: -174.199408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.199408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.311915 (E_RNA) where: Base-Base interactions energy: -101.609 where: short stacking energy: -48.269 Base-Backbone interact. energy: -0.014 local terms energy: -72.689577 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -13.469 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -10.265 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: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -137.328184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.328184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.328184 (E_RNA) where: Base-Base interactions energy: -65.476 where: short stacking energy: -38.911 Base-Backbone interact. energy: -0.549 local terms energy: -71.302901 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -3.006 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: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -142.270000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.270000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.270000 (E_RNA) where: Base-Base interactions energy: -66.332 where: short stacking energy: -37.182 Base-Backbone interact. energy: 0.659 local terms energy: -76.596298 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -2.043 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: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -137.998608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.998608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.100881 (E_RNA) where: Base-Base interactions energy: -75.524 where: short stacking energy: -36.675 Base-Backbone interact. energy: -0.129 local terms energy: -62.447883 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -14.658 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -7.109 tors. eta vs tors. theta energy: -7.137 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: 1, replica: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -297.222874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.222874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.224467 (E_RNA) where: Base-Base interactions energy: -183.327 where: short stacking energy: -103.070 Base-Backbone interact. energy: -0.105 local terms energy: -113.792136 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -29.468 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -283.912017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.912017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.912017 (E_RNA) where: Base-Base interactions energy: -178.400 where: short stacking energy: -96.026 Base-Backbone interact. energy: -0.005 local terms energy: -105.506828 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -30.838 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: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -277.630424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.630424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.630424 (E_RNA) where: Base-Base interactions energy: -175.421 where: short stacking energy: -97.764 Base-Backbone interact. energy: -0.090 local terms energy: -102.119431 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -26.521 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -256.170761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.170761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.317966 (E_RNA) where: Base-Base interactions energy: -158.917 where: short stacking energy: -84.047 Base-Backbone interact. energy: -0.109 local terms energy: -97.291370 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -24.310 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -189.144051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.144051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.144051 (E_RNA) where: Base-Base interactions energy: -104.497 where: short stacking energy: -73.047 Base-Backbone interact. energy: -0.010 local terms energy: -84.636998 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -14.193 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: 6, replica: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -220.593946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.593946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.633673 (E_RNA) where: Base-Base interactions energy: -133.409 where: short stacking energy: -74.802 Base-Backbone interact. energy: -0.441 local terms energy: -86.783119 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -15.779 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -19.638 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: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -162.010529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.010529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.010529 (E_RNA) where: Base-Base interactions energy: -88.100 where: short stacking energy: -48.989 Base-Backbone interact. energy: -0.177 local terms energy: -73.732911 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -7.905 tors. eta vs tors. theta energy: -11.242 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: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -143.119738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.119738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.119738 (E_RNA) where: Base-Base interactions energy: -70.672 where: short stacking energy: -35.651 Base-Backbone interact. energy: -0.418 local terms energy: -72.029796 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -5.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -151.527957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.527957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.527957 (E_RNA) where: Base-Base interactions energy: -81.719 where: short stacking energy: -39.942 Base-Backbone interact. energy: 1.617 local terms energy: -71.425897 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -10.242 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: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -128.437918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.437918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.490172 (E_RNA) where: Base-Base interactions energy: -63.167 where: short stacking energy: -39.449 Base-Backbone interact. energy: 1.483 local terms energy: -66.805801 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -1.491 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: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -290.868510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.868510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.868510 (E_RNA) where: Base-Base interactions energy: -183.044 where: short stacking energy: -97.888 Base-Backbone interact. energy: -0.001 local terms energy: -107.823133 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -30.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -278.301000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.301000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.382890 (E_RNA) where: Base-Base interactions energy: -165.863 where: short stacking energy: -92.222 Base-Backbone interact. energy: -0.007 local terms energy: -112.513103 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -26.704 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -283.833397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.833397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.856397 (E_RNA) where: Base-Base interactions energy: -179.615 where: short stacking energy: -104.287 Base-Backbone interact. energy: 0.128 local terms energy: -104.368640 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -31.143 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -268.125462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.125462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.189324 (E_RNA) where: Base-Base interactions energy: -160.981 where: short stacking energy: -83.261 Base-Backbone interact. energy: -0.128 local terms energy: -107.080175 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -24.482 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -164.909006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.909006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.950031 (E_RNA) where: Base-Base interactions energy: -86.904 where: short stacking energy: -59.832 Base-Backbone interact. energy: -0.076 local terms energy: -77.969674 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -6.169 tors. eta vs tors. theta energy: -11.091 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: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -205.217031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.217031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.306590 (E_RNA) where: Base-Base interactions energy: -120.351 where: short stacking energy: -64.750 Base-Backbone interact. energy: -0.364 local terms energy: -84.591359 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -13.988 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -13.776 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: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -154.491156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.491156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.491156 (E_RNA) where: Base-Base interactions energy: -82.470 where: short stacking energy: -54.008 Base-Backbone interact. energy: 1.031 local terms energy: -73.051906 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -13.191 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -9.099 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: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -162.717454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.717454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.752249 (E_RNA) where: Base-Base interactions energy: -84.757 where: short stacking energy: -44.876 Base-Backbone interact. energy: -0.660 local terms energy: -77.335827 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -8.833 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -153.749937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.749937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.790405 (E_RNA) where: Base-Base interactions energy: -81.550 where: short stacking energy: -51.366 Base-Backbone interact. energy: -0.179 local terms energy: -72.060605 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -9.871 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -11.099 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -141.245949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.245949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.245949 (E_RNA) where: Base-Base interactions energy: -69.123 where: short stacking energy: -36.194 Base-Backbone interact. energy: -0.042 local terms energy: -72.080849 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -5.077 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: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -286.602674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.602674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.602674 (E_RNA) where: Base-Base interactions energy: -172.620 where: short stacking energy: -101.365 Base-Backbone interact. energy: -0.100 local terms energy: -113.881867 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -28.136 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: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -295.565343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.565343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.720515 (E_RNA) where: Base-Base interactions energy: -184.562 where: short stacking energy: -101.411 Base-Backbone interact. energy: -0.102 local terms energy: -111.055744 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -28.835 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -286.989100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.989100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.034590 (E_RNA) where: Base-Base interactions energy: -179.660 where: short stacking energy: -101.628 Base-Backbone interact. energy: 0.137 local terms energy: -107.511245 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -32.152 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: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -252.832656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.832656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.832656 (E_RNA) where: Base-Base interactions energy: -150.865 where: short stacking energy: -83.753 Base-Backbone interact. energy: -0.303 local terms energy: -101.664757 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -24.122 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: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -259.025144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.025144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.137110 (E_RNA) where: Base-Base interactions energy: -165.800 where: short stacking energy: -95.017 Base-Backbone interact. energy: -0.017 local terms energy: -93.319666 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -11.959 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -23.527 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: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -164.418596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.418596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.418596 (E_RNA) where: Base-Base interactions energy: -82.441 where: short stacking energy: -57.411 Base-Backbone interact. energy: -0.354 local terms energy: -81.623303 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -9.325 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: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -175.958814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.958814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.965598 (E_RNA) where: Base-Base interactions energy: -84.175 where: short stacking energy: -49.279 Base-Backbone interact. energy: -0.153 local terms energy: -91.637834 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -14.688 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: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -152.701228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.701228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.725630 (E_RNA) where: Base-Base interactions energy: -74.786 where: short stacking energy: -50.205 Base-Backbone interact. energy: -0.216 local terms energy: -77.724144 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -10.251 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: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -152.902903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.902903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.920565 (E_RNA) where: Base-Base interactions energy: -82.676 where: short stacking energy: -48.564 Base-Backbone interact. energy: -0.229 local terms energy: -70.015613 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -13.953 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -4.638 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: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -147.146117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.146117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.146117 (E_RNA) where: Base-Base interactions energy: -63.289 where: short stacking energy: -37.104 Base-Backbone interact. energy: -0.073 local terms energy: -83.784022 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -11.122 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: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -294.593159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.593159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.715347 (E_RNA) where: Base-Base interactions energy: -179.451 where: short stacking energy: -102.977 Base-Backbone interact. energy: -0.002 local terms energy: -115.262073 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -29.337 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: 291 Temperature: 0.950000 Total energy: -295.909921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.909921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.909921 (E_RNA) where: Base-Base interactions energy: -181.139 where: short stacking energy: -102.118 Base-Backbone interact. energy: 1.682 local terms energy: -116.453031 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -32.788 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: 291 Temperature: 1.000000 Total energy: -295.069487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.069487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.113823 (E_RNA) where: Base-Base interactions energy: -181.414 where: short stacking energy: -99.454 Base-Backbone interact. energy: -0.036 local terms energy: -113.664113 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -30.084 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: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -261.402649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.402649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.468445 (E_RNA) where: Base-Base interactions energy: -159.385 where: short stacking energy: -84.113 Base-Backbone interact. energy: -0.042 local terms energy: -102.040762 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -25.196 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -255.427823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.427823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.427823 (E_RNA) where: Base-Base interactions energy: -157.727 where: short stacking energy: -88.130 Base-Backbone interact. energy: 0.299 local terms energy: -97.999648 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -25.707 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: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -234.282284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.282284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.282284 (E_RNA) where: Base-Base interactions energy: -136.284 where: short stacking energy: -69.678 Base-Backbone interact. energy: -0.781 local terms energy: -97.217030 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -22.105 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: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -175.344603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.344603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.397162 (E_RNA) where: Base-Base interactions energy: -95.599 where: short stacking energy: -55.367 Base-Backbone interact. energy: -0.197 local terms energy: -79.601075 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -14.656 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -13.124 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -150.854188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.854188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.854188 (E_RNA) where: Base-Base interactions energy: -75.128 where: short stacking energy: -51.811 Base-Backbone interact. energy: 0.374 local terms energy: -76.100062 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -6.230 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: 9, replica: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -148.562453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.562453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.762611 (E_RNA) where: Base-Base interactions energy: -73.633 where: short stacking energy: -47.775 Base-Backbone interact. energy: -0.818 local terms energy: -74.311280 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -13.409 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -9.909 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -134.324330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.324330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.324330 (E_RNA) where: Base-Base interactions energy: -71.678 where: short stacking energy: -38.383 Base-Backbone interact. energy: -0.867 local terms energy: -61.779607 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -16.935 flat angles C4'-P-C4' energy: -13.069 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -4.308 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: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -302.861118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.861118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.861118 (E_RNA) where: Base-Base interactions energy: -194.636 where: short stacking energy: -109.763 Base-Backbone interact. energy: -0.030 local terms energy: -108.195113 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -27.919 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: 2, replica: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -280.261354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.261354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.342507 (E_RNA) where: Base-Base interactions energy: -174.523 where: short stacking energy: -97.245 Base-Backbone interact. energy: 0.942 local terms energy: -106.760721 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -26.703 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: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -260.424009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.424009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.447761 (E_RNA) where: Base-Base interactions energy: -158.619 where: short stacking energy: -86.713 Base-Backbone interact. energy: -0.498 local terms energy: -101.330385 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -27.215 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: 292 Temperature: 1.050000 Total energy: -269.789096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.789096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.789096 (E_RNA) where: Base-Base interactions energy: -160.806 where: short stacking energy: -90.798 Base-Backbone interact. energy: -0.001 local terms energy: -108.981445 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -29.322 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: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -245.769456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.769456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.769456 (E_RNA) where: Base-Base interactions energy: -150.965 where: short stacking energy: -81.562 Base-Backbone interact. energy: -0.523 local terms energy: -94.281183 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -21.342 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: 6, replica: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -243.937125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.937125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.937125 (E_RNA) where: Base-Base interactions energy: -146.597 where: short stacking energy: -73.681 Base-Backbone interact. energy: -0.168 local terms energy: -97.172426 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -21.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -144.589279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.589279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.589279 (E_RNA) where: Base-Base interactions energy: -77.682 where: short stacking energy: -47.499 Base-Backbone interact. energy: -0.237 local terms energy: -66.670076 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -8.407 tors. eta vs tors. theta energy: -3.769 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: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -149.683257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.683257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.723230 (E_RNA) where: Base-Base interactions energy: -78.818 where: short stacking energy: -48.537 Base-Backbone interact. energy: -0.299 local terms energy: -70.606060 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -4.699 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -155.785829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.785829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.785829 (E_RNA) where: Base-Base interactions energy: -79.738 where: short stacking energy: -45.750 Base-Backbone interact. energy: -0.140 local terms energy: -75.907961 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -13.279 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: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -123.328235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.328235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.328235 (E_RNA) where: Base-Base interactions energy: -53.863 where: short stacking energy: -29.711 Base-Backbone interact. energy: -0.233 local terms energy: -69.232658 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: 2.260 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: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -296.657226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.657226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.836086 (E_RNA) where: Base-Base interactions energy: -187.162 where: short stacking energy: -101.228 Base-Backbone interact. energy: -0.004 local terms energy: -109.670205 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -28.582 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -295.862320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.862320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.896046 (E_RNA) where: Base-Base interactions energy: -185.987 where: short stacking energy: -103.480 Base-Backbone interact. energy: -0.002 local terms energy: -109.906607 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -28.070 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: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -268.674544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.674544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.674544 (E_RNA) where: Base-Base interactions energy: -167.648 where: short stacking energy: -92.909 Base-Backbone interact. energy: 0.212 local terms energy: -101.238238 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -25.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -253.574187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.574187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.662521 (E_RNA) where: Base-Base interactions energy: -154.010 where: short stacking energy: -79.697 Base-Backbone interact. energy: -0.064 local terms energy: -99.589095 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -22.908 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: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -265.085513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.085513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.085513 (E_RNA) where: Base-Base interactions energy: -158.083 where: short stacking energy: -81.882 Base-Backbone interact. energy: -0.013 local terms energy: -106.989270 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -23.681 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: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -237.728941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.728941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.728941 (E_RNA) where: Base-Base interactions energy: -144.385 where: short stacking energy: -75.260 Base-Backbone interact. energy: -0.013 local terms energy: -93.330223 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -17.324 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: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -147.703634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.703634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.871758 (E_RNA) where: Base-Base interactions energy: -72.128 where: short stacking energy: -43.538 Base-Backbone interact. energy: -0.191 local terms energy: -75.552291 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -2.928 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: 8, replica: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -165.502070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.502070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.578197 (E_RNA) where: Base-Base interactions energy: -83.965 where: short stacking energy: -51.309 Base-Backbone interact. energy: -0.122 local terms energy: -81.491175 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -14.505 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -13.666 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: 9 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -160.793198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.793198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.793198 (E_RNA) where: Base-Base interactions energy: -84.195 where: short stacking energy: -51.878 Base-Backbone interact. energy: 1.692 local terms energy: -78.290968 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -10.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -147.945895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.945895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.945895 (E_RNA) where: Base-Base interactions energy: -81.812 where: short stacking energy: -44.726 Base-Backbone interact. energy: -0.252 local terms energy: -65.881466 where: bonds (distance) C4'-P energy: -12.286 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -8.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -309.034107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.034107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.085385 (E_RNA) where: Base-Base interactions energy: -197.655 where: short stacking energy: -114.691 Base-Backbone interact. energy: -0.248 local terms energy: -111.182574 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -30.308 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: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -281.058098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.058098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.150277 (E_RNA) where: Base-Base interactions energy: -176.177 where: short stacking energy: -102.222 Base-Backbone interact. energy: -0.040 local terms energy: -104.932617 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -24.867 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -269.908864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.908864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.908864 (E_RNA) where: Base-Base interactions energy: -175.852 where: short stacking energy: -88.491 Base-Backbone interact. energy: -0.056 local terms energy: -94.001221 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -12.854 flat angles C4'-P-C4' energy: -18.113 flat angles P-C4'-P energy: -16.763 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: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -251.189455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.189455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.203509 (E_RNA) where: Base-Base interactions energy: -148.807 where: short stacking energy: -85.094 Base-Backbone interact. energy: 1.161 local terms energy: -103.556877 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -26.266 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -253.953423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.953423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.953423 (E_RNA) where: Base-Base interactions energy: -153.314 where: short stacking energy: -82.136 Base-Backbone interact. energy: -0.389 local terms energy: -100.250653 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -25.424 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: 294 Temperature: 1.150000 Total energy: -229.838013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.838013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.847972 (E_RNA) where: Base-Base interactions energy: -140.541 where: short stacking energy: -66.750 Base-Backbone interact. energy: -0.124 local terms energy: -89.182420 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -16.218 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -28.092 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: 294 Temperature: 1.200000 Total energy: -158.350336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.350336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.350336 (E_RNA) where: Base-Base interactions energy: -82.780 where: short stacking energy: -58.885 Base-Backbone interact. energy: -0.152 local terms energy: -75.417593 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -8.726 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -13.902 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: 8, replica: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -156.697839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.697839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.181473 (E_RNA) where: Base-Base interactions energy: -83.006 where: short stacking energy: -43.323 Base-Backbone interact. energy: -0.212 local terms energy: -73.963588 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -7.892 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: 9, replica: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -156.531434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.531434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.560992 (E_RNA) where: Base-Base interactions energy: -84.640 where: short stacking energy: -47.597 Base-Backbone interact. energy: 0.158 local terms energy: -72.078914 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -8.434 tors. eta vs tors. theta energy: -10.129 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: 294 Temperature: 1.350000 Total energy: -140.564905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.564905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.600430 (E_RNA) where: Base-Base interactions energy: -79.217 where: short stacking energy: -45.019 Base-Backbone interact. energy: 1.107 local terms energy: -62.491092 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -7.969 tors. eta vs tors. theta energy: -1.488 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -303.124354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.124354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.133246 (E_RNA) where: Base-Base interactions energy: -188.269 where: short stacking energy: -105.479 Base-Backbone interact. energy: -0.069 local terms energy: -114.795636 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -29.364 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -284.186362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.186362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.224525 (E_RNA) where: Base-Base interactions energy: -181.171 where: short stacking energy: -101.330 Base-Backbone interact. energy: -0.149 local terms energy: -102.904849 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -28.180 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -283.819194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.819194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.819194 (E_RNA) where: Base-Base interactions energy: -179.087 where: short stacking energy: -101.162 Base-Backbone interact. energy: -0.001 local terms energy: -104.731203 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -30.481 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: 4, replica: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -247.686067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.686067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.686067 (E_RNA) where: Base-Base interactions energy: -147.466 where: short stacking energy: -75.683 Base-Backbone interact. energy: -0.395 local terms energy: -99.825826 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -17.482 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: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -244.527462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.527462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.527462 (E_RNA) where: Base-Base interactions energy: -151.476 where: short stacking energy: -81.010 Base-Backbone interact. energy: -0.181 local terms energy: -92.870361 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -24.722 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: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -254.711748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.711748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.711748 (E_RNA) where: Base-Base interactions energy: -151.287 where: short stacking energy: -77.413 Base-Backbone interact. energy: -0.106 local terms energy: -103.318682 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -25.522 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: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -164.482479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.482479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.531622 (E_RNA) where: Base-Base interactions energy: -86.371 where: short stacking energy: -43.273 Base-Backbone interact. energy: -0.115 local terms energy: -78.045482 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -13.181 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -9.054 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -162.389735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.389735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.389735 (E_RNA) where: Base-Base interactions energy: -88.986 where: short stacking energy: -50.614 Base-Backbone interact. energy: -0.237 local terms energy: -73.166363 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -8.227 tors. eta vs tors. theta energy: -12.985 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: 9, replica: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -118.177487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.177487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.456137 (E_RNA) where: Base-Base interactions energy: -63.754 where: short stacking energy: -46.386 Base-Backbone interact. energy: 6.335 local terms energy: -61.036512 where: bonds (distance) C4'-P energy: -11.747 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -14.539 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -4.991 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -139.543471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.543471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.572514 (E_RNA) where: Base-Base interactions energy: -71.956 where: short stacking energy: -45.596 Base-Backbone interact. energy: -0.224 local terms energy: -67.393062 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -14.278 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -7.886 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: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -303.249144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.249144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.249144 (E_RNA) where: Base-Base interactions energy: -197.223 where: short stacking energy: -109.374 Base-Backbone interact. energy: -0.003 local terms energy: -106.024006 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -33.387 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: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -290.715260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.715260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.715260 (E_RNA) where: Base-Base interactions energy: -186.223 where: short stacking energy: -103.826 Base-Backbone interact. energy: -0.047 local terms energy: -104.444836 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -27.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -282.972966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.972966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.972966 (E_RNA) where: Base-Base interactions energy: -181.427 where: short stacking energy: -101.599 Base-Backbone interact. energy: -0.077 local terms energy: -101.469460 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -25.421 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: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -279.250949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.250949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.357938 (E_RNA) where: Base-Base interactions energy: -172.842 where: short stacking energy: -99.858 Base-Backbone interact. energy: -0.001 local terms energy: -106.514845 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -32.770 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: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -243.650349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.650349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.650349 (E_RNA) where: Base-Base interactions energy: -142.762 where: short stacking energy: -82.371 Base-Backbone interact. energy: -0.259 local terms energy: -100.629729 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -22.507 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: 6, replica: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -249.999241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.999241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.999241 (E_RNA) where: Base-Base interactions energy: -158.537 where: short stacking energy: -79.042 Base-Backbone interact. energy: -0.020 local terms energy: -91.442148 where: bonds (distance) C4'-P energy: -10.485 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -24.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -163.690149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.690149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.690149 (E_RNA) where: Base-Base interactions energy: -99.516 where: short stacking energy: -54.437 Base-Backbone interact. energy: -0.743 local terms energy: -63.431806 where: bonds (distance) C4'-P energy: -12.551 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -7.576 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: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -162.430938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.430938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.775166 (E_RNA) where: Base-Base interactions energy: -85.172 where: short stacking energy: -47.000 Base-Backbone interact. energy: -0.031 local terms energy: -77.572526 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -11.717 Dist. restrs. and SS energy: 0.344 (S_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: 296 Temperature: 1.300000 Total energy: -161.536553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.536553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.536553 (E_RNA) where: Base-Base interactions energy: -95.413 where: short stacking energy: -45.558 Base-Backbone interact. energy: -0.488 local terms energy: -65.635640 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -11.650 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: 4.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -148.964829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.964829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.964829 (E_RNA) where: Base-Base interactions energy: -75.723 where: short stacking energy: -41.719 Base-Backbone interact. energy: -0.270 local terms energy: -72.971571 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -15.032 flat angles P-C4'-P energy: -6.895 tors. eta vs tors. theta energy: -7.268 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: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -308.919578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.919578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.923996 (E_RNA) where: Base-Base interactions energy: -195.021 where: short stacking energy: -105.931 Base-Backbone interact. energy: 0.760 local terms energy: -114.663323 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -32.429 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: 297 Temperature: 0.950000 Total energy: -282.970614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.970614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.988522 (E_RNA) where: Base-Base interactions energy: -174.321 where: short stacking energy: -97.207 Base-Backbone interact. energy: -0.100 local terms energy: -108.567226 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -26.546 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: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -280.712781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.712781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.768836 (E_RNA) where: Base-Base interactions energy: -172.868 where: short stacking energy: -90.644 Base-Backbone interact. energy: -0.036 local terms energy: -107.864660 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -25.337 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: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -262.498259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.498259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.644034 (E_RNA) where: Base-Base interactions energy: -160.646 where: short stacking energy: -85.186 Base-Backbone interact. energy: -0.023 local terms energy: -101.975295 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -24.150 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: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -268.455302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.455302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.461622 (E_RNA) where: Base-Base interactions energy: -163.392 where: short stacking energy: -95.871 Base-Backbone interact. energy: -0.214 local terms energy: -104.855969 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -25.439 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: 297 Temperature: 1.150000 Total energy: -254.164546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.164546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.164546 (E_RNA) where: Base-Base interactions energy: -166.407 where: short stacking energy: -86.212 Base-Backbone interact. energy: -0.018 local terms energy: -87.739328 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -24.802 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: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -192.489959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.489959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.566699 (E_RNA) where: Base-Base interactions energy: -101.930 where: short stacking energy: -58.763 Base-Backbone interact. energy: -0.095 local terms energy: -90.542475 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -18.259 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: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -150.663840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.663840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.669743 (E_RNA) where: Base-Base interactions energy: -66.936 where: short stacking energy: -44.241 Base-Backbone interact. energy: -0.318 local terms energy: -83.414956 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -4.607 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -157.602868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.602868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.611660 (E_RNA) where: Base-Base interactions energy: -84.404 where: short stacking energy: -45.352 Base-Backbone interact. energy: -0.054 local terms energy: -73.152962 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -8.106 tors. eta vs tors. theta energy: -8.963 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: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -139.992492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.992492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.992492 (E_RNA) where: Base-Base interactions energy: -71.233 where: short stacking energy: -38.122 Base-Backbone interact. energy: -0.416 local terms energy: -68.343319 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -2.921 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: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -303.394510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.394510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.394510 (E_RNA) where: Base-Base interactions energy: -188.162 where: short stacking energy: -98.668 Base-Backbone interact. energy: -0.066 local terms energy: -115.166078 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -32.443 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: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -285.010800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.010800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.018515 (E_RNA) where: Base-Base interactions energy: -182.452 where: short stacking energy: -98.438 Base-Backbone interact. energy: -0.061 local terms energy: -102.505249 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -27.395 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: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -277.009437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.009437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.170107 (E_RNA) where: Base-Base interactions energy: -167.430 where: short stacking energy: -93.459 Base-Backbone interact. energy: 0.082 local terms energy: -109.822434 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -31.334 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -254.774240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.774240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.802763 (E_RNA) where: Base-Base interactions energy: -160.156 where: short stacking energy: -84.265 Base-Backbone interact. energy: 1.469 local terms energy: -96.116183 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -25.285 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: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -256.479931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.479931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.498279 (E_RNA) where: Base-Base interactions energy: -152.103 where: short stacking energy: -83.848 Base-Backbone interact. energy: 0.012 local terms energy: -104.406580 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -24.485 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -247.010237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.010237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.010237 (E_RNA) where: Base-Base interactions energy: -144.868 where: short stacking energy: -75.198 Base-Backbone interact. energy: -0.025 local terms energy: -102.117644 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -20.905 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: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -164.960482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.960482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.960482 (E_RNA) where: Base-Base interactions energy: -88.745 where: short stacking energy: -49.803 Base-Backbone interact. energy: -0.470 local terms energy: -75.745015 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -3.830 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: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -175.660369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.660369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.661066 (E_RNA) where: Base-Base interactions energy: -90.705 where: short stacking energy: -54.292 Base-Backbone interact. energy: -0.094 local terms energy: -84.862720 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -12.713 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: 298 Temperature: 1.300000 Total energy: -132.780601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.780601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.887120 (E_RNA) where: Base-Base interactions energy: -65.413 where: short stacking energy: -34.320 Base-Backbone interact. energy: 0.531 local terms energy: -68.004279 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -13.722 flat angles P-C4'-P energy: -6.635 tors. eta vs tors. theta energy: -2.803 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: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -147.099213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.099213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.164414 (E_RNA) where: Base-Base interactions energy: -81.261 where: short stacking energy: -49.620 Base-Backbone interact. energy: 1.028 local terms energy: -66.932286 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -13.841 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -2.801 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: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -300.016502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.016502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.072144 (E_RNA) where: Base-Base interactions energy: -180.425 where: short stacking energy: -96.467 Base-Backbone interact. energy: -0.004 local terms energy: -119.643685 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -31.353 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: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -281.683649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.683649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.683649 (E_RNA) where: Base-Base interactions energy: -177.090 where: short stacking energy: -95.178 Base-Backbone interact. energy: -0.079 local terms energy: -104.514733 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -30.925 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: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -286.834676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.834676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.834676 (E_RNA) where: Base-Base interactions energy: -181.926 where: short stacking energy: -102.316 Base-Backbone interact. energy: 0.151 local terms energy: -105.059608 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -18.168 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: 4, replica: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -263.695612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.695612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.695612 (E_RNA) where: Base-Base interactions energy: -166.774 where: short stacking energy: -72.367 Base-Backbone interact. energy: -0.171 local terms energy: -96.750447 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -21.260 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: 5, replica: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -257.064761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.064761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.107221 (E_RNA) where: Base-Base interactions energy: -153.706 where: short stacking energy: -82.824 Base-Backbone interact. energy: -0.007 local terms energy: -103.394087 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -22.927 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: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -227.011052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.011052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.011052 (E_RNA) where: Base-Base interactions energy: -140.208 where: short stacking energy: -69.128 Base-Backbone interact. energy: -0.095 local terms energy: -86.708977 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -14.165 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -14.480 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: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -163.411987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.411987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.416856 (E_RNA) where: Base-Base interactions energy: -80.957 where: short stacking energy: -48.300 Base-Backbone interact. energy: -0.499 local terms energy: -81.960745 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -9.804 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: 299 Temperature: 1.250000 Total energy: -153.356475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.356475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.367294 (E_RNA) where: Base-Base interactions energy: -81.698 where: short stacking energy: -54.866 Base-Backbone interact. energy: -0.172 local terms energy: -71.497172 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -4.017 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: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -140.858179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.858179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.858318 (E_RNA) where: Base-Base interactions energy: -73.259 where: short stacking energy: -45.397 Base-Backbone interact. energy: 0.004 local terms energy: -67.603556 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -17.682 flat angles P-C4'-P energy: -7.946 tors. eta vs tors. theta energy: -3.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -138.908373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.908373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.910552 (E_RNA) where: Base-Base interactions energy: -66.552 where: short stacking energy: -39.453 Base-Backbone interact. energy: 0.574 local terms energy: -72.932347 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -1.557 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: 300 Temperature: 0.900000 Total energy: -290.955147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.955147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.955147 (E_RNA) where: Base-Base interactions energy: -186.963 where: short stacking energy: -109.013 Base-Backbone interact. energy: -0.012 local terms energy: -103.980091 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -29.265 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: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -299.086228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.086228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.086228 (E_RNA) where: Base-Base interactions energy: -182.666 where: short stacking energy: -98.716 Base-Backbone interact. energy: -0.027 local terms energy: -116.393437 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -31.920 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: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -266.196630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.196630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.224787 (E_RNA) where: Base-Base interactions energy: -161.826 where: short stacking energy: -85.693 Base-Backbone interact. energy: -0.166 local terms energy: -104.232041 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -23.826 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -264.679501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.679501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.679501 (E_RNA) where: Base-Base interactions energy: -168.120 where: short stacking energy: -85.949 Base-Backbone interact. energy: 0.261 local terms energy: -96.820242 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -24.133 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: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -256.679699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.679699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.680240 (E_RNA) where: Base-Base interactions energy: -154.765 where: short stacking energy: -78.812 Base-Backbone interact. energy: -0.030 local terms energy: -101.885184 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -22.536 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: 300 Temperature: 1.150000 Total energy: -249.062906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.062906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.704411 (E_RNA) where: Base-Base interactions energy: -152.662 where: short stacking energy: -73.867 Base-Backbone interact. energy: 1.022 local terms energy: -98.063790 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -13.036 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -24.875 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -154.837444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.837444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.943837 (E_RNA) where: Base-Base interactions energy: -75.664 where: short stacking energy: -44.940 Base-Backbone interact. energy: -0.716 local terms energy: -78.564110 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -8.100 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -149.714141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.714141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.714141 (E_RNA) where: Base-Base interactions energy: -87.155 where: short stacking energy: -55.061 Base-Backbone interact. energy: -0.403 local terms energy: -62.156180 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -4.213 tors. eta vs tors. theta energy: -4.619 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: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -132.158254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.158254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.223095 (E_RNA) where: Base-Base interactions energy: -71.382 where: short stacking energy: -31.750 Base-Backbone interact. energy: 2.808 local terms energy: -63.649052 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -11.396 flat angles P-C4'-P energy: -8.177 tors. eta vs tors. theta energy: -9.968 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: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -145.231374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.231374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.231374 (E_RNA) where: Base-Base interactions energy: -83.566 where: short stacking energy: -40.552 Base-Backbone interact. energy: 0.020 local terms energy: -61.685713 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -10.329 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -2.935 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: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -288.232943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.232943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.338731 (E_RNA) where: Base-Base interactions energy: -189.164 where: short stacking energy: -112.203 Base-Backbone interact. energy: -0.050 local terms energy: -99.124207 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -29.487 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: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -284.332165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.332165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.666447 (E_RNA) where: Base-Base interactions energy: -178.133 where: short stacking energy: -95.308 Base-Backbone interact. energy: -0.049 local terms energy: -106.484856 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -27.686 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: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -272.987281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.987281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.987281 (E_RNA) where: Base-Base interactions energy: -176.611 where: short stacking energy: -96.868 Base-Backbone interact. energy: -0.063 local terms energy: -96.312944 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -28.632 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: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -257.227369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.227369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.291979 (E_RNA) where: Base-Base interactions energy: -158.785 where: short stacking energy: -83.596 Base-Backbone interact. energy: -0.133 local terms energy: -98.374291 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -23.543 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: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -263.169053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.169053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.169053 (E_RNA) where: Base-Base interactions energy: -161.541 where: short stacking energy: -89.976 Base-Backbone interact. energy: -0.035 local terms energy: -101.593411 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -25.635 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: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -239.507348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.507348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.519066 (E_RNA) where: Base-Base interactions energy: -140.321 where: short stacking energy: -70.669 Base-Backbone interact. energy: -0.382 local terms energy: -98.816278 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -24.143 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: 301 Temperature: 1.200000 Total energy: -158.421511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.421511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.460443 (E_RNA) where: Base-Base interactions energy: -79.075 where: short stacking energy: -50.586 Base-Backbone interact. energy: -0.152 local terms energy: -79.233063 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -14.020 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -16.202 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: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -169.115413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.115413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.161165 (E_RNA) where: Base-Base interactions energy: -94.034 where: short stacking energy: -37.491 Base-Backbone interact. energy: -0.109 local terms energy: -75.018116 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -5.340 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: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -141.650758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.650758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.682875 (E_RNA) where: Base-Base interactions energy: -74.982 where: short stacking energy: -41.986 Base-Backbone interact. energy: 0.205 local terms energy: -66.906775 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -13.799 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -5.453 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: 301 Temperature: 1.350000 Total energy: -142.292393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.292393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.312735 (E_RNA) where: Base-Base interactions energy: -78.084 where: short stacking energy: -43.269 Base-Backbone interact. energy: -0.795 local terms energy: -63.433412 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -3.707 tors. eta vs tors. theta energy: -5.246 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: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -284.180190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.180190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.203420 (E_RNA) where: Base-Base interactions energy: -179.154 where: short stacking energy: -98.077 Base-Backbone interact. energy: -0.050 local terms energy: -104.999398 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -27.836 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -286.883364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.883364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.902057 (E_RNA) where: Base-Base interactions energy: -176.533 where: short stacking energy: -104.099 Base-Backbone interact. energy: -0.006 local terms energy: -110.362181 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -30.145 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: 302 Temperature: 1.000000 Total energy: -273.180737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.180737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.259073 (E_RNA) where: Base-Base interactions energy: -166.325 where: short stacking energy: -94.944 Base-Backbone interact. energy: -0.002 local terms energy: -106.932693 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -29.629 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: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -267.533769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.533769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.599675 (E_RNA) where: Base-Base interactions energy: -164.214 where: short stacking energy: -93.792 Base-Backbone interact. energy: 0.088 local terms energy: -103.474082 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -27.648 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -251.190261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.190261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.252436 (E_RNA) where: Base-Base interactions energy: -165.452 where: short stacking energy: -84.392 Base-Backbone interact. energy: -0.043 local terms energy: -85.757637 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -15.337 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -20.517 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: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -201.978849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.978849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.157876 (E_RNA) where: Base-Base interactions energy: -109.906 where: short stacking energy: -62.897 Base-Backbone interact. energy: 1.368 local terms energy: -93.619259 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -12.768 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -164.896195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.896195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.900974 (E_RNA) where: Base-Base interactions energy: -103.212 where: short stacking energy: -53.953 Base-Backbone interact. energy: 0.667 local terms energy: -62.355673 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -13.959 flat angles P-C4'-P energy: -4.325 tors. eta vs tors. theta energy: -9.713 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: 302 Temperature: 1.250000 Total energy: -144.288963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.288963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.329880 (E_RNA) where: Base-Base interactions energy: -67.506 where: short stacking energy: -39.766 Base-Backbone interact. energy: -0.232 local terms energy: -76.592077 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -13.225 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -5.904 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: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -143.359011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.359011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.582816 (E_RNA) where: Base-Base interactions energy: -72.341 where: short stacking energy: -50.606 Base-Backbone interact. energy: -0.267 local terms energy: -70.974425 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -4.263 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -144.522895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.522895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.522895 (E_RNA) where: Base-Base interactions energy: -71.932 where: short stacking energy: -33.534 Base-Backbone interact. energy: -0.559 local terms energy: -72.032403 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -9.451 tors. eta vs tors. theta energy: -1.661 Dist. restrs. and SS energy: 0.000 (S_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: -285.592209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.592209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.634160 (E_RNA) where: Base-Base interactions energy: -179.571 where: short stacking energy: -102.999 Base-Backbone interact. energy: -0.001 local terms energy: -106.062306 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -28.438 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -289.701752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.701752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.701752 (E_RNA) where: Base-Base interactions energy: -183.971 where: short stacking energy: -100.872 Base-Backbone interact. energy: 0.238 local terms energy: -105.968364 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -29.984 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: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -280.549551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.549551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.610972 (E_RNA) where: Base-Base interactions energy: -175.155 where: short stacking energy: -92.586 Base-Backbone interact. energy: -0.197 local terms energy: -105.258478 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -26.652 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: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -275.471714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.471714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.531154 (E_RNA) where: Base-Base interactions energy: -171.270 where: short stacking energy: -98.227 Base-Backbone interact. energy: -0.003 local terms energy: -104.258603 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -29.944 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: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -248.319987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.319987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.786718 (E_RNA) where: Base-Base interactions energy: -155.854 where: short stacking energy: -79.989 Base-Backbone interact. energy: -0.125 local terms energy: -92.807804 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -18.590 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -182.368667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.368667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.389762 (E_RNA) where: Base-Base interactions energy: -100.805 where: short stacking energy: -69.691 Base-Backbone interact. energy: 0.194 local terms energy: -81.778497 where: bonds (distance) C4'-P energy: -9.364 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -17.210 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -164.389884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.389884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.389884 (E_RNA) where: Base-Base interactions energy: -87.274 where: short stacking energy: -53.689 Base-Backbone interact. energy: -0.251 local terms energy: -76.865005 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -10.094 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: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -150.522693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.522693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.522693 (E_RNA) where: Base-Base interactions energy: -82.859 where: short stacking energy: -47.751 Base-Backbone interact. energy: -1.283 local terms energy: -66.380789 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -15.237 flat angles P-C4'-P energy: -8.175 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: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -145.734889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.734889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.740321 (E_RNA) where: Base-Base interactions energy: -72.466 where: short stacking energy: -47.716 Base-Backbone interact. energy: -0.893 local terms energy: -72.381220 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -9.999 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: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -127.080565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.080565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.080565 (E_RNA) where: Base-Base interactions energy: -64.685 where: short stacking energy: -26.815 Base-Backbone interact. energy: -0.453 local terms energy: -61.942061 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -12.705 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -0.693 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: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -309.711429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.711429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.808902 (E_RNA) where: Base-Base interactions energy: -196.764 where: short stacking energy: -109.233 Base-Backbone interact. energy: -0.522 local terms energy: -112.523189 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -31.129 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: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -272.534341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.534341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.534341 (E_RNA) where: Base-Base interactions energy: -173.858 where: short stacking energy: -91.873 Base-Backbone interact. energy: -0.110 local terms energy: -98.566271 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -25.529 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: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -283.122957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.122957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.245718 (E_RNA) where: Base-Base interactions energy: -180.161 where: short stacking energy: -105.320 Base-Backbone interact. energy: -0.092 local terms energy: -102.993367 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -31.111 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: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -265.984700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.984700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.984700 (E_RNA) where: Base-Base interactions energy: -163.691 where: short stacking energy: -87.446 Base-Backbone interact. energy: -0.073 local terms energy: -102.221280 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -23.524 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: 304 Temperature: 1.100000 Total energy: -250.725830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.725830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.762189 (E_RNA) where: Base-Base interactions energy: -154.337 where: short stacking energy: -84.832 Base-Backbone interact. energy: -0.101 local terms energy: -96.324923 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -25.270 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: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -166.614581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.614581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.659842 (E_RNA) where: Base-Base interactions energy: -90.828 where: short stacking energy: -59.503 Base-Backbone interact. energy: 1.463 local terms energy: -77.295187 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: -14.680 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: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -166.615110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.615110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.615110 (E_RNA) where: Base-Base interactions energy: -89.361 where: short stacking energy: -48.213 Base-Backbone interact. energy: -0.052 local terms energy: -77.202083 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -5.393 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -169.564593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.564593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.616692 (E_RNA) where: Base-Base interactions energy: -96.013 where: short stacking energy: -51.437 Base-Backbone interact. energy: 2.235 local terms energy: -75.838588 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -8.485 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: 304 Temperature: 1.300000 Total energy: -148.599990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.599990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.683425 (E_RNA) where: Base-Base interactions energy: -91.092 where: short stacking energy: -54.262 Base-Backbone interact. energy: -0.101 local terms energy: -57.491279 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -0.650 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: -6.635 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: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -124.596705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.596705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.905443 (E_RNA) where: Base-Base interactions energy: -56.244 where: short stacking energy: -39.532 Base-Backbone interact. energy: -0.084 local terms energy: -71.577000 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -11.021 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -308.073902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.073902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.106259 (E_RNA) where: Base-Base interactions energy: -189.874 where: short stacking energy: -105.798 Base-Backbone interact. energy: -0.071 local terms energy: -118.160884 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -31.771 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -279.391858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.391858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.460392 (E_RNA) where: Base-Base interactions energy: -171.564 where: short stacking energy: -94.397 Base-Backbone interact. energy: -0.006 local terms energy: -107.890250 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -29.007 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: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -272.972656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.972656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.972656 (E_RNA) where: Base-Base interactions energy: -171.290 where: short stacking energy: -97.305 Base-Backbone interact. energy: -0.055 local terms energy: -101.626707 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -29.351 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: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -263.173833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.173833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.173833 (E_RNA) where: Base-Base interactions energy: -172.047 where: short stacking energy: -83.258 Base-Backbone interact. energy: -0.072 local terms energy: -91.054537 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -25.087 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: 5, replica: 4 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -240.665091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.665091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.700571 (E_RNA) where: Base-Base interactions energy: -139.100 where: short stacking energy: -72.425 Base-Backbone interact. energy: -0.140 local terms energy: -101.460143 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -24.506 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: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -184.083597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.083597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.101648 (E_RNA) where: Base-Base interactions energy: -96.459 where: short stacking energy: -62.569 Base-Backbone interact. energy: -0.017 local terms energy: -87.625661 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -13.101 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: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -162.625716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.625716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.660258 (E_RNA) where: Base-Base interactions energy: -83.156 where: short stacking energy: -49.173 Base-Backbone interact. energy: -0.409 local terms energy: -79.095554 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -8.979 tors. eta vs tors. theta energy: -6.928 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: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -161.260899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.260899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.260899 (E_RNA) where: Base-Base interactions energy: -86.663 where: short stacking energy: -58.807 Base-Backbone interact. energy: -1.018 local terms energy: -73.580059 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -12.743 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: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -170.770669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.770669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.770669 (E_RNA) where: Base-Base interactions energy: -91.230 where: short stacking energy: -49.505 Base-Backbone interact. energy: -0.038 local terms energy: -79.502555 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -13.464 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: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -104.284788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.284788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.565195 (E_RNA) where: Base-Base interactions energy: -53.800 where: short stacking energy: -35.506 Base-Backbone interact. energy: 2.623 local terms energy: -53.388198 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -9.562 flat angles P-C4'-P energy: -7.751 tors. eta vs tors. theta energy: -0.483 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -301.132404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.132404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.132404 (E_RNA) where: Base-Base interactions energy: -199.130 where: short stacking energy: -113.698 Base-Backbone interact. energy: -0.062 local terms energy: -101.940660 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -32.589 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: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -280.627154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.627154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.685319 (E_RNA) where: Base-Base interactions energy: -173.003 where: short stacking energy: -94.420 Base-Backbone interact. energy: -0.301 local terms energy: -107.381373 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -27.760 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: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -282.102530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.102530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.102530 (E_RNA) where: Base-Base interactions energy: -179.974 where: short stacking energy: -96.905 Base-Backbone interact. energy: -0.005 local terms energy: -102.123534 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -28.169 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: 4, replica: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -278.579288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.579288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.607203 (E_RNA) where: Base-Base interactions energy: -178.815 where: short stacking energy: -89.355 Base-Backbone interact. energy: 0.085 local terms energy: -99.877160 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -27.485 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: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -258.297772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.297772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.316872 (E_RNA) where: Base-Base interactions energy: -157.124 where: short stacking energy: -89.554 Base-Backbone interact. energy: -0.041 local terms energy: -101.151212 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -27.854 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: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -192.323918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.323918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.323918 (E_RNA) where: Base-Base interactions energy: -108.181 where: short stacking energy: -49.457 Base-Backbone interact. energy: -1.280 local terms energy: -82.862918 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -11.135 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: 7, replica: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -151.565874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.565874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.565874 (E_RNA) where: Base-Base interactions energy: -76.103 where: short stacking energy: -44.126 Base-Backbone interact. energy: -0.288 local terms energy: -75.174695 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -3.484 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: 8, replica: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -145.982803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.982803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.957925 (E_RNA) where: Base-Base interactions energy: -72.445 where: short stacking energy: -46.042 Base-Backbone interact. energy: -1.079 local terms energy: -73.433651 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -5.798 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -144.462438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.462438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.772563 (E_RNA) where: Base-Base interactions energy: -72.112 where: short stacking energy: -38.253 Base-Backbone interact. energy: -0.541 local terms energy: -72.120120 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -4.910 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: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -142.383638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.383638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.431582 (E_RNA) where: Base-Base interactions energy: -71.750 where: short stacking energy: -38.905 Base-Backbone interact. energy: -0.224 local terms energy: -70.457890 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -6.859 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: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -308.305088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.305088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.387388 (E_RNA) where: Base-Base interactions energy: -198.277 where: short stacking energy: -107.299 Base-Backbone interact. energy: -0.122 local terms energy: -109.987704 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -31.929 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -289.359813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.359813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.540901 (E_RNA) where: Base-Base interactions energy: -176.207 where: short stacking energy: -107.726 Base-Backbone interact. energy: -0.023 local terms energy: -113.310511 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -32.707 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -266.588442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.588442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.592368 (E_RNA) where: Base-Base interactions energy: -180.177 where: short stacking energy: -92.824 Base-Backbone interact. energy: -0.181 local terms energy: -86.234176 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -22.428 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -265.160805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.160805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.346014 (E_RNA) where: Base-Base interactions energy: -164.614 where: short stacking energy: -80.712 Base-Backbone interact. energy: -1.203 local terms energy: -99.529097 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -23.507 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: 5, replica: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -267.818198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.818198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.838427 (E_RNA) where: Base-Base interactions energy: -175.530 where: short stacking energy: -104.073 Base-Backbone interact. energy: -0.030 local terms energy: -92.278603 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -25.729 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -207.321378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.321378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.330260 (E_RNA) where: Base-Base interactions energy: -125.865 where: short stacking energy: -62.325 Base-Backbone interact. energy: -0.004 local terms energy: -81.461397 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -8.620 tors. eta vs tors. theta energy: -15.387 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: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -154.841770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.841770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.841803 (E_RNA) where: Base-Base interactions energy: -81.646 where: short stacking energy: -52.704 Base-Backbone interact. energy: 0.208 local terms energy: -73.403794 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -2.720 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: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -144.915015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.915015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.939924 (E_RNA) where: Base-Base interactions energy: -72.659 where: short stacking energy: -42.703 Base-Backbone interact. energy: -0.134 local terms energy: -72.147649 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -15.053 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -7.600 tors. eta vs tors. theta energy: -5.265 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -147.277098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.277098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.277098 (E_RNA) where: Base-Base interactions energy: -68.370 where: short stacking energy: -35.802 Base-Backbone interact. energy: -0.529 local terms energy: -78.377954 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -11.052 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: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -160.079922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.079922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.152740 (E_RNA) where: Base-Base interactions energy: -88.680 where: short stacking energy: -47.282 Base-Backbone interact. energy: 1.812 local terms energy: -73.284984 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -9.310 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: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -305.200443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.200443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.209578 (E_RNA) where: Base-Base interactions energy: -192.242 where: short stacking energy: -104.897 Base-Backbone interact. energy: -0.002 local terms energy: -112.965773 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -32.177 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: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -280.964459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.964459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.022527 (E_RNA) where: Base-Base interactions energy: -169.468 where: short stacking energy: -96.774 Base-Backbone interact. energy: -0.566 local terms energy: -110.989116 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -28.080 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: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -269.045852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.045852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.051116 (E_RNA) where: Base-Base interactions energy: -170.529 where: short stacking energy: -89.149 Base-Backbone interact. energy: -0.004 local terms energy: -98.517818 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -23.252 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: 2 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -268.124595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.124595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.131955 (E_RNA) where: Base-Base interactions energy: -161.935 where: short stacking energy: -87.873 Base-Backbone interact. energy: -0.020 local terms energy: -106.176921 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -24.217 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: 308 Temperature: 1.100000 Total energy: -273.631846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.631846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.759510 (E_RNA) where: Base-Base interactions energy: -179.861 where: short stacking energy: -95.396 Base-Backbone interact. energy: 0.001 local terms energy: -93.898734 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -13.033 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -28.985 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: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -198.413359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.413359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.413359 (E_RNA) where: Base-Base interactions energy: -115.916 where: short stacking energy: -66.684 Base-Backbone interact. energy: -0.365 local terms energy: -82.132883 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -7.597 tors. eta vs tors. theta energy: -15.714 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: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -176.231733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.231733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.231733 (E_RNA) where: Base-Base interactions energy: -100.392 where: short stacking energy: -67.824 Base-Backbone interact. energy: -0.704 local terms energy: -75.135536 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -3.187 tors. eta vs tors. theta energy: -13.994 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: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -145.248375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.248375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.248375 (E_RNA) where: Base-Base interactions energy: -78.454 where: short stacking energy: -48.251 Base-Backbone interact. energy: -0.108 local terms energy: -66.685543 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -2.397 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: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -151.129503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.129503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.278000 (E_RNA) where: Base-Base interactions energy: -83.482 where: short stacking energy: -54.803 Base-Backbone interact. energy: -0.210 local terms energy: -67.586213 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -5.453 tors. eta vs tors. theta energy: -10.108 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -143.050352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.050352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.065591 (E_RNA) where: Base-Base interactions energy: -73.873 where: short stacking energy: -33.271 Base-Backbone interact. energy: -0.319 local terms energy: -68.873373 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -5.007 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: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -293.622860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.622860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.622860 (E_RNA) where: Base-Base interactions energy: -179.878 where: short stacking energy: -97.699 Base-Backbone interact. energy: -0.075 local terms energy: -113.670314 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -27.839 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: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -279.637503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.637503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.637503 (E_RNA) where: Base-Base interactions energy: -168.566 where: short stacking energy: -93.209 Base-Backbone interact. energy: -0.348 local terms energy: -110.723276 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -27.108 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: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -278.134976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.134976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.322941 (E_RNA) where: Base-Base interactions energy: -175.754 where: short stacking energy: -104.775 Base-Backbone interact. energy: -0.003 local terms energy: -102.566399 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -28.875 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: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -276.355029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.355029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.489314 (E_RNA) where: Base-Base interactions energy: -171.468 where: short stacking energy: -88.777 Base-Backbone interact. energy: -0.668 local terms energy: -104.353703 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -28.452 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: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -278.554036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.554036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.591396 (E_RNA) where: Base-Base interactions energy: -172.448 where: short stacking energy: -98.360 Base-Backbone interact. energy: -0.076 local terms energy: -106.067448 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -29.524 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: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -180.276495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.276495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.025236 (E_RNA) where: Base-Base interactions energy: -102.716 where: short stacking energy: -59.490 Base-Backbone interact. energy: -0.028 local terms energy: -78.281653 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -14.263 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -196.741857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.741857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.741857 (E_RNA) where: Base-Base interactions energy: -117.917 where: short stacking energy: -63.297 Base-Backbone interact. energy: -0.067 local terms energy: -78.758058 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -10.923 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: 8, replica: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -159.918693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.918693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.065407 (E_RNA) where: Base-Base interactions energy: -95.309 where: short stacking energy: -47.050 Base-Backbone interact. energy: -0.451 local terms energy: -64.305042 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -3.608 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -7.026 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -139.225108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.225108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.225108 (E_RNA) where: Base-Base interactions energy: -67.328 where: short stacking energy: -31.205 Base-Backbone interact. energy: -0.478 local terms energy: -71.419375 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -2.167 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -153.603772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.603772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.603772 (E_RNA) where: Base-Base interactions energy: -86.865 where: short stacking energy: -63.313 Base-Backbone interact. energy: 1.957 local terms energy: -68.695522 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -20.113 flat angles P-C4'-P energy: -7.029 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: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -292.601050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.601050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.601050 (E_RNA) where: Base-Base interactions energy: -185.950 where: short stacking energy: -106.868 Base-Backbone interact. energy: -0.056 local terms energy: -106.595130 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -32.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -291.995513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.995513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.021899 (E_RNA) where: Base-Base interactions energy: -188.145 where: short stacking energy: -108.866 Base-Backbone interact. energy: -0.000 local terms energy: -103.876048 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -29.868 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: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -283.557550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.557550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.568527 (E_RNA) where: Base-Base interactions energy: -174.031 where: short stacking energy: -99.174 Base-Backbone interact. energy: 0.266 local terms energy: -109.803023 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -30.346 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -270.818980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.818980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.833838 (E_RNA) where: Base-Base interactions energy: -180.989 where: short stacking energy: -93.658 Base-Backbone interact. energy: -0.053 local terms energy: -89.791541 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -28.605 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: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -264.821317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.821317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.975433 (E_RNA) where: Base-Base interactions energy: -166.034 where: short stacking energy: -89.418 Base-Backbone interact. energy: -0.211 local terms energy: -98.731069 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -27.146 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: 6, replica: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -188.073707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.073707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.073707 (E_RNA) where: Base-Base interactions energy: -103.530 where: short stacking energy: -66.042 Base-Backbone interact. energy: -0.082 local terms energy: -84.461203 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -5.241 tors. eta vs tors. theta energy: -19.867 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: 7, replica: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -148.772759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.772759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.775833 (E_RNA) where: Base-Base interactions energy: -78.669 where: short stacking energy: -42.867 Base-Backbone interact. energy: -0.274 local terms energy: -69.833051 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -2.402 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -152.176711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.176711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.176711 (E_RNA) where: Base-Base interactions energy: -84.635 where: short stacking energy: -45.893 Base-Backbone interact. energy: 0.761 local terms energy: -68.303626 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -8.212 tors. eta vs tors. theta energy: -10.185 Dist. restrs. and SS energy: 0.000 (S_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: 310 Temperature: 1.300000 Total energy: -142.172961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.172961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.239867 (E_RNA) where: Base-Base interactions energy: -66.946 where: short stacking energy: -35.515 Base-Backbone interact. energy: -0.175 local terms energy: -75.118141 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -6.502 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: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -142.548406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.548406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.616867 (E_RNA) where: Base-Base interactions energy: -77.087 where: short stacking energy: -41.874 Base-Backbone interact. energy: -0.109 local terms energy: -65.420960 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -4.784 tors. eta vs tors. theta energy: -6.962 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -308.347452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.347452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.385916 (E_RNA) where: Base-Base interactions energy: -195.317 where: short stacking energy: -100.100 Base-Backbone interact. energy: -0.009 local terms energy: -113.058997 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -31.212 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: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -282.419199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.419199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.423144 (E_RNA) where: Base-Base interactions energy: -174.320 where: short stacking energy: -88.144 Base-Backbone interact. energy: -0.026 local terms energy: -108.077058 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -26.697 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: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -287.225427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.225427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.225427 (E_RNA) where: Base-Base interactions energy: -180.942 where: short stacking energy: -93.338 Base-Backbone interact. energy: -0.013 local terms energy: -106.269850 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -31.496 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: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -273.404207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.404207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.404207 (E_RNA) where: Base-Base interactions energy: -171.806 where: short stacking energy: -92.960 Base-Backbone interact. energy: -0.024 local terms energy: -101.573865 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -16.020 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: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -256.975243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.975243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.975243 (E_RNA) where: Base-Base interactions energy: -160.039 where: short stacking energy: -81.895 Base-Backbone interact. energy: 1.862 local terms energy: -98.798584 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -23.133 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: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -165.923505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.923505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.993197 (E_RNA) where: Base-Base interactions energy: -82.553 where: short stacking energy: -56.420 Base-Backbone interact. energy: -0.354 local terms energy: -83.086661 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -11.808 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: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -177.428428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.428428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.450205 (E_RNA) where: Base-Base interactions energy: -95.443 where: short stacking energy: -52.876 Base-Backbone interact. energy: 0.079 local terms energy: -82.085908 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -17.643 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -139.743091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.743091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.743091 (E_RNA) where: Base-Base interactions energy: -71.898 where: short stacking energy: -42.252 Base-Backbone interact. energy: -0.075 local terms energy: -67.769661 where: bonds (distance) C4'-P energy: -12.763 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -0.996 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: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -146.631435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.631435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.631435 (E_RNA) where: Base-Base interactions energy: -75.874 where: short stacking energy: -45.146 Base-Backbone interact. energy: -0.153 local terms energy: -70.604467 where: bonds (distance) C4'-P energy: -12.055 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -13.309 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: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -144.853752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.853752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.945184 (E_RNA) where: Base-Base interactions energy: -90.388 where: short stacking energy: -41.145 Base-Backbone interact. energy: 1.197 local terms energy: -55.754324 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -9.454 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -2.242 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: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -296.036281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.036281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.036281 (E_RNA) where: Base-Base interactions energy: -184.746 where: short stacking energy: -97.041 Base-Backbone interact. energy: -0.096 local terms energy: -111.193901 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -29.590 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: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -300.173307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.173307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.173307 (E_RNA) where: Base-Base interactions energy: -185.832 where: short stacking energy: -103.105 Base-Backbone interact. energy: -0.014 local terms energy: -114.327392 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -31.966 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: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -263.661437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.661437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.675173 (E_RNA) where: Base-Base interactions energy: -158.828 where: short stacking energy: -80.486 Base-Backbone interact. energy: -0.025 local terms energy: -104.821989 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -23.479 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: 312 Temperature: 1.050000 Total energy: -263.790013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.790013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.858867 (E_RNA) where: Base-Base interactions energy: -165.799 where: short stacking energy: -94.311 Base-Backbone interact. energy: -0.129 local terms energy: -97.931393 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -8.656 tors. eta vs tors. theta energy: -31.555 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: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -251.826387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.826387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.952858 (E_RNA) where: Base-Base interactions energy: -159.602 where: short stacking energy: -84.765 Base-Backbone interact. energy: -0.187 local terms energy: -92.163646 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -23.618 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: 312 Temperature: 1.150000 Total energy: -178.214159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.214159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.263904 (E_RNA) where: Base-Base interactions energy: -99.650 where: short stacking energy: -45.100 Base-Backbone interact. energy: -0.112 local terms energy: -78.502031 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -6.951 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: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -159.403883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.403883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.403883 (E_RNA) where: Base-Base interactions energy: -84.428 where: short stacking energy: -50.002 Base-Backbone interact. energy: -0.099 local terms energy: -74.877284 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -4.490 tors. eta vs tors. theta energy: -12.643 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: 8, replica: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -151.854279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.854279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.859367 (E_RNA) where: Base-Base interactions energy: -75.721 where: short stacking energy: -42.931 Base-Backbone interact. energy: 0.304 local terms energy: -76.442609 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -10.106 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -157.191799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.191799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.191799 (E_RNA) where: Base-Base interactions energy: -91.512 where: short stacking energy: -33.041 Base-Backbone interact. energy: -0.462 local terms energy: -65.217760 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: 2.731 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: 10, replica: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -151.218743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.218743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.222961 (E_RNA) where: Base-Base interactions energy: -75.703 where: short stacking energy: -47.770 Base-Backbone interact. energy: -0.370 local terms energy: -75.150521 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -4.662 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: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -301.524516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.524516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.564528 (E_RNA) where: Base-Base interactions energy: -184.844 where: short stacking energy: -108.483 Base-Backbone interact. energy: -0.004 local terms energy: -116.716122 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -31.894 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: 313 Temperature: 0.950000 Total energy: -279.891082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.891082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.937253 (E_RNA) where: Base-Base interactions energy: -186.044 where: short stacking energy: -103.910 Base-Backbone interact. energy: 1.023 local terms energy: -94.916873 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -8.177 tors. eta vs tors. theta energy: -27.512 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: 313 Temperature: 1.000000 Total energy: -270.815513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.815513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.346747 (E_RNA) where: Base-Base interactions energy: -167.427 where: short stacking energy: -88.201 Base-Backbone interact. energy: -0.006 local terms energy: -103.913112 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -19.143 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -27.395 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: 4, replica: 4 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -263.306095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.306095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.306095 (E_RNA) where: Base-Base interactions energy: -172.057 where: short stacking energy: -91.442 Base-Backbone interact. energy: -0.169 local terms energy: -91.080256 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -22.997 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: 5, replica: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -249.759168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.759168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.764756 (E_RNA) where: Base-Base interactions energy: -160.830 where: short stacking energy: -90.186 Base-Backbone interact. energy: -0.015 local terms energy: -88.919741 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -21.464 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: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -173.662579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.662579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.662579 (E_RNA) where: Base-Base interactions energy: -90.600 where: short stacking energy: -57.943 Base-Backbone interact. energy: 0.423 local terms energy: -83.485599 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -13.956 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: 7, replica: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -191.150855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.150855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.150855 (E_RNA) where: Base-Base interactions energy: -105.339 where: short stacking energy: -49.812 Base-Backbone interact. energy: -0.108 local terms energy: -85.704550 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -12.087 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: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -158.100977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.100977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.100977 (E_RNA) where: Base-Base interactions energy: -84.530 where: short stacking energy: -53.135 Base-Backbone interact. energy: -0.016 local terms energy: -73.554353 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -5.574 tors. eta vs tors. theta energy: -14.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -138.315979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.315979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.339788 (E_RNA) where: Base-Base interactions energy: -76.000 where: short stacking energy: -49.952 Base-Backbone interact. energy: -0.102 local terms energy: -62.238330 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -4.941 tors. eta vs tors. theta energy: -5.341 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -133.651824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.651824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.736113 (E_RNA) where: Base-Base interactions energy: -64.557 where: short stacking energy: -37.500 Base-Backbone interact. energy: 2.133 local terms energy: -71.312757 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -7.868 tors. eta vs tors. theta energy: -9.759 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: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -322.484851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.484851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.493134 (E_RNA) where: Base-Base interactions energy: -203.889 where: short stacking energy: -110.612 Base-Backbone interact. energy: 2.092 local terms energy: -120.695761 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -34.382 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -285.125498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.125498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.261285 (E_RNA) where: Base-Base interactions energy: -171.411 where: short stacking energy: -98.016 Base-Backbone interact. energy: 0.109 local terms energy: -113.959317 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -27.862 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: 3, replica: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -264.337091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.337091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.337091 (E_RNA) where: Base-Base interactions energy: -163.183 where: short stacking energy: -93.697 Base-Backbone interact. energy: 0.249 local terms energy: -101.402655 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -27.501 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: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -260.520229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.520229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.524671 (E_RNA) where: Base-Base interactions energy: -156.415 where: short stacking energy: -84.110 Base-Backbone interact. energy: -0.144 local terms energy: -103.966296 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -23.286 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -253.485594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.485594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.566430 (E_RNA) where: Base-Base interactions energy: -157.859 where: short stacking energy: -76.471 Base-Backbone interact. energy: -0.261 local terms energy: -95.446431 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -19.575 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -22.378 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: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -191.636195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.636195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.900451 (E_RNA) where: Base-Base interactions energy: -109.926 where: short stacking energy: -68.346 Base-Backbone interact. energy: -0.103 local terms energy: -81.871685 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -15.032 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -157.219112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.219112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.219112 (E_RNA) where: Base-Base interactions energy: -86.467 where: short stacking energy: -48.006 Base-Backbone interact. energy: -0.121 local terms energy: -70.631676 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -6.509 tors. eta vs tors. theta energy: -11.446 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: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -176.695285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.695285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.715409 (E_RNA) where: Base-Base interactions energy: -92.941 where: short stacking energy: -72.201 Base-Backbone interact. energy: -0.278 local terms energy: -83.497166 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -13.933 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -141.525462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.525462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.949946 (E_RNA) where: Base-Base interactions energy: -72.613 where: short stacking energy: -46.955 Base-Backbone interact. energy: 0.346 local terms energy: -69.683354 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -7.804 tors. eta vs tors. theta energy: -6.095 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: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -131.934190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.934190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.996531 (E_RNA) where: Base-Base interactions energy: -71.235 where: short stacking energy: -44.030 Base-Backbone interact. energy: -0.317 local terms energy: -60.444477 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -14.676 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -0.604 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: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -294.634687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.634687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.700072 (E_RNA) where: Base-Base interactions energy: -180.358 where: short stacking energy: -100.175 Base-Backbone interact. energy: 0.664 local terms energy: -115.005694 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -33.718 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -276.364804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.364804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.419918 (E_RNA) where: Base-Base interactions energy: -171.912 where: short stacking energy: -97.977 Base-Backbone interact. energy: -0.162 local terms energy: -104.345202 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -26.497 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: 315 Temperature: 1.000000 Total energy: -269.841623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.841623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.841623 (E_RNA) where: Base-Base interactions energy: -168.142 where: short stacking energy: -91.008 Base-Backbone interact. energy: -0.018 local terms energy: -101.681762 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -27.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -280.170363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.170363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.244434 (E_RNA) where: Base-Base interactions energy: -177.222 where: short stacking energy: -95.438 Base-Backbone interact. energy: -0.204 local terms energy: -102.817846 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -28.903 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: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -265.097082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.097082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.120200 (E_RNA) where: Base-Base interactions energy: -160.258 where: short stacking energy: -91.718 Base-Backbone interact. energy: -0.009 local terms energy: -104.853687 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -29.792 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -176.848347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.848347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.867977 (E_RNA) where: Base-Base interactions energy: -97.051 where: short stacking energy: -53.182 Base-Backbone interact. energy: -0.098 local terms energy: -79.719540 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -14.946 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -171.370181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.370181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.370181 (E_RNA) where: Base-Base interactions energy: -89.065 where: short stacking energy: -53.865 Base-Backbone interact. energy: -0.141 local terms energy: -82.164017 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -15.275 flat angles P-C4'-P energy: -14.026 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: 8, replica: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -160.379302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.379302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.503904 (E_RNA) where: Base-Base interactions energy: -81.277 where: short stacking energy: -50.648 Base-Backbone interact. energy: -0.314 local terms energy: -78.912646 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -8.592 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: 315 Temperature: 1.300000 Total energy: -142.466695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.466695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.271894 (E_RNA) where: Base-Base interactions energy: -60.718 where: short stacking energy: -26.353 Base-Backbone interact. energy: -0.319 local terms energy: -82.234689 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -6.009 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -130.926663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.926663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.069014 (E_RNA) where: Base-Base interactions energy: -66.632 where: short stacking energy: -36.181 Base-Backbone interact. energy: -0.622 local terms energy: -63.815560 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -8.749 tors. eta vs tors. theta energy: -5.594 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: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -297.462463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.462463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.481653 (E_RNA) where: Base-Base interactions energy: -185.526 where: short stacking energy: -105.972 Base-Backbone interact. energy: 0.120 local terms energy: -112.076288 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -29.836 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -270.843551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.843551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.843551 (E_RNA) where: Base-Base interactions energy: -167.899 where: short stacking energy: -91.191 Base-Backbone interact. energy: -0.113 local terms energy: -102.831048 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -32.652 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: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -280.496557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.496557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.568275 (E_RNA) where: Base-Base interactions energy: -177.401 where: short stacking energy: -92.013 Base-Backbone interact. energy: 0.612 local terms energy: -103.779505 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -28.027 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: 5 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -276.453142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.453142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.453142 (E_RNA) where: Base-Base interactions energy: -180.297 where: short stacking energy: -95.799 Base-Backbone interact. energy: -0.091 local terms energy: -96.065176 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -28.309 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: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -263.672154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.672154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.696451 (E_RNA) where: Base-Base interactions energy: -168.572 where: short stacking energy: -89.184 Base-Backbone interact. energy: -0.060 local terms energy: -95.064408 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -24.574 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: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -166.192438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.192438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.192438 (E_RNA) where: Base-Base interactions energy: -87.116 where: short stacking energy: -53.608 Base-Backbone interact. energy: -0.127 local terms energy: -78.949076 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -9.577 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: 7, replica: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -165.116660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.116660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.116660 (E_RNA) where: Base-Base interactions energy: -93.363 where: short stacking energy: -41.612 Base-Backbone interact. energy: -0.197 local terms energy: -71.555938 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -10.496 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -11.340 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: 8, replica: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -156.021049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.021049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.262510 (E_RNA) where: Base-Base interactions energy: -72.729 where: short stacking energy: -43.729 Base-Backbone interact. energy: -0.248 local terms energy: -83.285710 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -7.764 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -138.682555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.682555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.811741 (E_RNA) where: Base-Base interactions energy: -71.053 where: short stacking energy: -44.757 Base-Backbone interact. energy: -0.291 local terms energy: -67.467224 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -10.577 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -5.419 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -150.508095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.508095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.508095 (E_RNA) where: Base-Base interactions energy: -85.317 where: short stacking energy: -37.516 Base-Backbone interact. energy: -0.299 local terms energy: -64.892164 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -1.792 tors. eta vs tors. theta energy: -4.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -274.132308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.132308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.171671 (E_RNA) where: Base-Base interactions energy: -166.100 where: short stacking energy: -90.176 Base-Backbone interact. energy: -0.144 local terms energy: -107.927966 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -26.990 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: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -280.332169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.332169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.443519 (E_RNA) where: Base-Base interactions energy: -170.928 where: short stacking energy: -94.289 Base-Backbone interact. energy: -0.034 local terms energy: -109.480891 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -29.792 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: 3, replica: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -265.570602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.570602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.599385 (E_RNA) where: Base-Base interactions energy: -169.092 where: short stacking energy: -90.852 Base-Backbone interact. energy: -0.255 local terms energy: -96.252736 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -21.261 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: 317 Temperature: 1.050000 Total energy: -268.368050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.368050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.368050 (E_RNA) where: Base-Base interactions energy: -169.703 where: short stacking energy: -92.813 Base-Backbone interact. energy: -0.089 local terms energy: -98.576248 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -25.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -270.797847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.797847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.504664 (E_RNA) where: Base-Base interactions energy: -172.323 where: short stacking energy: -92.821 Base-Backbone interact. energy: -0.215 local terms energy: -98.966894 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -27.234 Dist. restrs. and SS energy: 0.707 (S_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: 317 Temperature: 1.150000 Total energy: -179.676909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.676909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.676909 (E_RNA) where: Base-Base interactions energy: -94.373 where: short stacking energy: -52.417 Base-Backbone interact. energy: -0.201 local terms energy: -85.103181 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -9.084 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: 7, replica: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -142.773616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.773616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.778797 (E_RNA) where: Base-Base interactions energy: -75.395 where: short stacking energy: -33.392 Base-Backbone interact. energy: -0.173 local terms energy: -67.211226 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -5.163 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -7.913 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -165.926038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.926038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.939272 (E_RNA) where: Base-Base interactions energy: -98.188 where: short stacking energy: -53.022 Base-Backbone interact. energy: -0.232 local terms energy: -67.519092 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -14.155 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -3.498 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: 1 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -138.752775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.752775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.752775 (E_RNA) where: Base-Base interactions energy: -72.447 where: short stacking energy: -42.192 Base-Backbone interact. energy: 0.054 local terms energy: -66.359335 where: bonds (distance) C4'-P energy: -11.552 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -13.181 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -8.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -140.440996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.440996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.507762 (E_RNA) where: Base-Base interactions energy: -70.299 where: short stacking energy: -40.757 Base-Backbone interact. energy: 0.550 local terms energy: -70.759144 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -2.605 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: 318 Temperature: 0.900000 Total energy: -295.143713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.143713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.150642 (E_RNA) where: Base-Base interactions energy: -181.561 where: short stacking energy: -101.968 Base-Backbone interact. energy: -0.001 local terms energy: -113.588656 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -31.460 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: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -274.421111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.421111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.421111 (E_RNA) where: Base-Base interactions energy: -171.076 where: short stacking energy: -85.621 Base-Backbone interact. energy: -0.115 local terms energy: -103.230216 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -25.730 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: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -269.179360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.179360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.188640 (E_RNA) where: Base-Base interactions energy: -164.217 where: short stacking energy: -89.462 Base-Backbone interact. energy: 0.069 local terms energy: -105.040167 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -22.876 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -254.815039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.815039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.826761 (E_RNA) where: Base-Base interactions energy: -166.272 where: short stacking energy: -89.465 Base-Backbone interact. energy: -0.151 local terms energy: -88.404367 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -22.261 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: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -259.871076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.871076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.871076 (E_RNA) where: Base-Base interactions energy: -167.208 where: short stacking energy: -93.465 Base-Backbone interact. energy: -0.026 local terms energy: -92.637636 where: bonds (distance) C4'-P energy: -11.859 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -19.102 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -30.146 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: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -184.792082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.792082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.904414 (E_RNA) where: Base-Base interactions energy: -103.583 where: short stacking energy: -67.491 Base-Backbone interact. energy: -0.008 local terms energy: -81.313852 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -15.933 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -169.517920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.517920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.517920 (E_RNA) where: Base-Base interactions energy: -82.627 where: short stacking energy: -52.743 Base-Backbone interact. energy: -0.448 local terms energy: -86.442532 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -12.033 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: 8, replica: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -140.375867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.375867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.540251 (E_RNA) where: Base-Base interactions energy: -75.174 where: short stacking energy: -46.342 Base-Backbone interact. energy: -0.190 local terms energy: -65.175997 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -6.391 tors. eta vs tors. theta energy: -4.173 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -135.669055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.669055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.669055 (E_RNA) where: Base-Base interactions energy: -79.198 where: short stacking energy: -52.954 Base-Backbone interact. energy: 2.467 local terms energy: -58.938377 where: bonds (distance) C4'-P energy: -13.062 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -0.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -146.594155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.594155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.781050 (E_RNA) where: Base-Base interactions energy: -74.162 where: short stacking energy: -30.435 Base-Backbone interact. energy: -0.522 local terms energy: -72.096628 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -0.967 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: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -288.840608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.840608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.840608 (E_RNA) where: Base-Base interactions energy: -180.316 where: short stacking energy: -97.491 Base-Backbone interact. energy: -0.140 local terms energy: -108.385231 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -26.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -264.222955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.222955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.225756 (E_RNA) where: Base-Base interactions energy: -163.053 where: short stacking energy: -89.986 Base-Backbone interact. energy: -0.166 local terms energy: -101.006930 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -22.925 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -292.232101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.232101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.265934 (E_RNA) where: Base-Base interactions energy: -184.287 where: short stacking energy: -102.806 Base-Backbone interact. energy: -0.061 local terms energy: -107.918199 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -28.502 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -258.926859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.926859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.983003 (E_RNA) where: Base-Base interactions energy: -151.630 where: short stacking energy: -86.158 Base-Backbone interact. energy: -0.367 local terms energy: -106.986469 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -24.718 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: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -259.841162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.841162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.841162 (E_RNA) where: Base-Base interactions energy: -163.286 where: short stacking energy: -85.984 Base-Backbone interact. energy: -0.177 local terms energy: -96.378176 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -23.125 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: 6, replica: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -188.536687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.536687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.536687 (E_RNA) where: Base-Base interactions energy: -98.647 where: short stacking energy: -67.545 Base-Backbone interact. energy: -0.821 local terms energy: -89.068867 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -14.161 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: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -156.510757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.510757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.545728 (E_RNA) where: Base-Base interactions energy: -86.691 where: short stacking energy: -39.303 Base-Backbone interact. energy: 0.801 local terms energy: -70.655991 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -12.082 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -10.674 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: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -140.853363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.853363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.858351 (E_RNA) where: Base-Base interactions energy: -75.179 where: short stacking energy: -48.814 Base-Backbone interact. energy: -0.707 local terms energy: -64.972226 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -3.012 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: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -152.233954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.233954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.279026 (E_RNA) where: Base-Base interactions energy: -77.369 where: short stacking energy: -43.740 Base-Backbone interact. energy: 1.273 local terms energy: -76.183117 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -7.894 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: 319 Temperature: 1.350000 Total energy: -142.996283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.996283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.022701 (E_RNA) where: Base-Base interactions energy: -72.060 where: short stacking energy: -39.852 Base-Backbone interact. energy: 2.876 local terms energy: -73.838608 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -16.063 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -4.705 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: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -283.441397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.441397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.653202 (E_RNA) where: Base-Base interactions energy: -180.370 where: short stacking energy: -94.845 Base-Backbone interact. energy: -0.164 local terms energy: -103.118881 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -27.334 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: 2, replica: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -282.671771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.671771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.671771 (E_RNA) where: Base-Base interactions energy: -182.721 where: short stacking energy: -101.175 Base-Backbone interact. energy: -0.027 local terms energy: -99.923191 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -28.296 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: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -277.886800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.886800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.896652 (E_RNA) where: Base-Base interactions energy: -173.057 where: short stacking energy: -100.546 Base-Backbone interact. energy: 0.750 local terms energy: -105.590278 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -28.166 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -277.433406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.433406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.433406 (E_RNA) where: Base-Base interactions energy: -169.696 where: short stacking energy: -94.461 Base-Backbone interact. energy: -0.090 local terms energy: -107.647617 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -27.498 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: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -251.933169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.933169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.981443 (E_RNA) where: Base-Base interactions energy: -158.838 where: short stacking energy: -83.953 Base-Backbone interact. energy: -0.162 local terms energy: -92.980694 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -23.809 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: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -176.543588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.543588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.593391 (E_RNA) where: Base-Base interactions energy: -82.672 where: short stacking energy: -55.874 Base-Backbone interact. energy: -0.023 local terms energy: -93.898186 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -16.378 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: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -187.759556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.759556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.759556 (E_RNA) where: Base-Base interactions energy: -110.714 where: short stacking energy: -47.087 Base-Backbone interact. energy: 1.783 local terms energy: -78.828409 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -14.188 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: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -155.784454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.784454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.790425 (E_RNA) where: Base-Base interactions energy: -80.883 where: short stacking energy: -53.349 Base-Backbone interact. energy: 0.040 local terms energy: -74.947306 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: -13.576 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: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -134.556437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.556437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.892261 (E_RNA) where: Base-Base interactions energy: -71.608 where: short stacking energy: -43.178 Base-Backbone interact. energy: 0.555 local terms energy: -63.839187 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -0.663 tors. eta vs tors. theta energy: -10.221 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -139.088062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.088062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.088062 (E_RNA) where: Base-Base interactions energy: -64.651 where: short stacking energy: -39.785 Base-Backbone interact. energy: -0.872 local terms energy: -73.565418 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -8.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -286.749507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.749507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.772888 (E_RNA) where: Base-Base interactions energy: -187.081 where: short stacking energy: -100.368 Base-Backbone interact. energy: -0.218 local terms energy: -99.474295 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -29.967 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: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -280.007544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.007544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.007544 (E_RNA) where: Base-Base interactions energy: -172.548 where: short stacking energy: -94.914 Base-Backbone interact. energy: -0.042 local terms energy: -107.417632 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -26.718 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -281.956894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.956894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.468775 (E_RNA) where: Base-Base interactions energy: -181.352 where: short stacking energy: -97.598 Base-Backbone interact. energy: -0.028 local terms energy: -101.088636 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -30.645 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -270.197607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.197607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.256026 (E_RNA) where: Base-Base interactions energy: -166.323 where: short stacking energy: -89.510 Base-Backbone interact. energy: -0.048 local terms energy: -103.885386 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -28.603 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: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -264.432859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.432859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.970764 (E_RNA) where: Base-Base interactions energy: -161.626 where: short stacking energy: -81.754 Base-Backbone interact. energy: -0.013 local terms energy: -103.331640 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -27.469 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: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -173.533143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.533143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.554502 (E_RNA) where: Base-Base interactions energy: -84.047 where: short stacking energy: -49.489 Base-Backbone interact. energy: -1.003 local terms energy: -88.504408 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -9.110 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: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -163.274598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.274598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.292630 (E_RNA) where: Base-Base interactions energy: -82.766 where: short stacking energy: -56.885 Base-Backbone interact. energy: -0.633 local terms energy: -79.893767 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: -13.113 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: 321 Temperature: 1.250000 Total energy: -155.323469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.323469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.362722 (E_RNA) where: Base-Base interactions energy: -84.773 where: short stacking energy: -38.662 Base-Backbone interact. energy: 0.342 local terms energy: -70.931698 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: -3.801 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: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -146.848228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.848228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.848228 (E_RNA) where: Base-Base interactions energy: -80.709 where: short stacking energy: -43.030 Base-Backbone interact. energy: -0.061 local terms energy: -66.078163 where: bonds (distance) C4'-P energy: -11.821 bonds (distance) P-C4' energy: -7.104 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -14.455 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: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -143.441178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.441178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.441178 (E_RNA) where: Base-Base interactions energy: -75.975 where: short stacking energy: -38.219 Base-Backbone interact. energy: -0.226 local terms energy: -67.240634 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -0.830 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: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -283.181936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.181936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.181936 (E_RNA) where: Base-Base interactions energy: -174.038 where: short stacking energy: -94.020 Base-Backbone interact. energy: -0.025 local terms energy: -109.119126 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -26.942 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: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -277.465633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.465633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.469598 (E_RNA) where: Base-Base interactions energy: -166.996 where: short stacking energy: -90.134 Base-Backbone interact. energy: 0.405 local terms energy: -110.878807 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -27.517 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: 4 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -278.973746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.973746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.973746 (E_RNA) where: Base-Base interactions energy: -174.678 where: short stacking energy: -97.837 Base-Backbone interact. energy: -0.011 local terms energy: -104.285366 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -27.574 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: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -252.418905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.418905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.554487 (E_RNA) where: Base-Base interactions energy: -152.113 where: short stacking energy: -74.084 Base-Backbone interact. energy: -0.053 local terms energy: -100.388173 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -20.522 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: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -253.504468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.504468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.636265 (E_RNA) where: Base-Base interactions energy: -159.973 where: short stacking energy: -85.077 Base-Backbone interact. energy: 0.168 local terms energy: -93.831210 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -23.582 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -179.970945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.970945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.970945 (E_RNA) where: Base-Base interactions energy: -93.206 where: short stacking energy: -55.052 Base-Backbone interact. energy: -0.026 local terms energy: -86.739077 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -9.479 Dist. restrs. and SS energy: 0.000 (S_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: 322 Temperature: 1.200000 Total energy: -158.775234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.775234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.841953 (E_RNA) where: Base-Base interactions energy: -85.683 where: short stacking energy: -58.751 Base-Backbone interact. energy: -0.016 local terms energy: -73.143335 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -14.512 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -9.384 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: 322 Temperature: 1.250000 Total energy: -164.923794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.923794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.163889 (E_RNA) where: Base-Base interactions energy: -92.465 where: short stacking energy: -57.629 Base-Backbone interact. energy: -0.295 local terms energy: -72.403921 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -8.040 tors. eta vs tors. theta energy: -10.542 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: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -152.722191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.722191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.953984 (E_RNA) where: Base-Base interactions energy: -78.865 where: short stacking energy: -44.441 Base-Backbone interact. energy: -0.042 local terms energy: -74.047768 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -4.281 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: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -133.953811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.953811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.049664 (E_RNA) where: Base-Base interactions energy: -65.107 where: short stacking energy: -34.608 Base-Backbone interact. energy: -0.155 local terms energy: -68.787985 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -7.970 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: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -275.925655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.925655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.944101 (E_RNA) where: Base-Base interactions energy: -166.857 where: short stacking energy: -95.681 Base-Backbone interact. energy: -0.193 local terms energy: -108.894583 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -26.727 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -268.866438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.866438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.882378 (E_RNA) where: Base-Base interactions energy: -164.778 where: short stacking energy: -80.143 Base-Backbone interact. energy: -0.203 local terms energy: -103.901856 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -24.088 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -271.183433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.183433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.183433 (E_RNA) where: Base-Base interactions energy: -172.484 where: short stacking energy: -96.899 Base-Backbone interact. energy: -0.025 local terms energy: -98.674496 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -26.877 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: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -261.592361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.592361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.592361 (E_RNA) where: Base-Base interactions energy: -167.820 where: short stacking energy: -90.569 Base-Backbone interact. energy: -0.210 local terms energy: -93.561968 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -25.961 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: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -251.361798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.361798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.361798 (E_RNA) where: Base-Base interactions energy: -158.294 where: short stacking energy: -83.229 Base-Backbone interact. energy: -0.006 local terms energy: -93.061239 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -25.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -187.975857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.975857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.043982 (E_RNA) where: Base-Base interactions energy: -99.623 where: short stacking energy: -56.528 Base-Backbone interact. energy: -0.128 local terms energy: -88.292959 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -12.744 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: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -162.576994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.576994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.607079 (E_RNA) where: Base-Base interactions energy: -92.961 where: short stacking energy: -46.314 Base-Backbone interact. energy: -0.113 local terms energy: -69.532656 where: bonds (distance) C4'-P energy: -11.453 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -8.404 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: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -172.972972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.972972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.972972 (E_RNA) where: Base-Base interactions energy: -87.161 where: short stacking energy: -58.208 Base-Backbone interact. energy: -0.111 local terms energy: -85.700953 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -7.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -172.417407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.417407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.417407 (E_RNA) where: Base-Base interactions energy: -86.608 where: short stacking energy: -53.896 Base-Backbone interact. energy: -0.231 local terms energy: -85.577783 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -15.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -129.459077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.459077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.459077 (E_RNA) where: Base-Base interactions energy: -65.600 where: short stacking energy: -31.533 Base-Backbone interact. energy: 0.613 local terms energy: -64.472717 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -4.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -277.269700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.269700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.269700 (E_RNA) where: Base-Base interactions energy: -171.783 where: short stacking energy: -89.853 Base-Backbone interact. energy: 0.128 local terms energy: -105.615036 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -26.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -274.192738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.192738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.206924 (E_RNA) where: Base-Base interactions energy: -167.240 where: short stacking energy: -89.744 Base-Backbone interact. energy: -0.012 local terms energy: -106.955171 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -29.933 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: 324 Temperature: 1.000000 Total energy: -265.161365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.161365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.237699 (E_RNA) where: Base-Base interactions energy: -160.932 where: short stacking energy: -89.483 Base-Backbone interact. energy: -0.017 local terms energy: -104.288480 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -27.158 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -258.292026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.292026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.292026 (E_RNA) where: Base-Base interactions energy: -159.051 where: short stacking energy: -93.239 Base-Backbone interact. energy: 1.329 local terms energy: -100.570229 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -25.528 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. 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: -241.123493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.123493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.383654 (E_RNA) where: Base-Base interactions energy: -153.762 where: short stacking energy: -71.587 Base-Backbone interact. energy: -0.340 local terms energy: -87.281739 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -6.544 tors. eta vs tors. theta energy: -16.667 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -177.202522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.202522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.202522 (E_RNA) where: Base-Base interactions energy: -107.205 where: short stacking energy: -50.550 Base-Backbone interact. energy: 0.071 local terms energy: -70.068717 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -8.653 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: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -155.687604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.687604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.746587 (E_RNA) where: Base-Base interactions energy: -90.020 where: short stacking energy: -41.673 Base-Backbone interact. energy: -0.970 local terms energy: -64.756490 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -5.453 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -156.270238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.270238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.360103 (E_RNA) where: Base-Base interactions energy: -92.687 where: short stacking energy: -47.339 Base-Backbone interact. energy: -0.125 local terms energy: -63.548351 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -12.351 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -3.524 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -147.637026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.637026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.637026 (E_RNA) where: Base-Base interactions energy: -76.790 where: short stacking energy: -42.170 Base-Backbone interact. energy: 2.878 local terms energy: -73.724776 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -6.063 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: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -137.610389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.610389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.801801 (E_RNA) where: Base-Base interactions energy: -70.053 where: short stacking energy: -42.530 Base-Backbone interact. energy: 0.218 local terms energy: -67.966788 where: bonds (distance) C4'-P energy: -11.564 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -7.087 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: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -280.412639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.412639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.412639 (E_RNA) where: Base-Base interactions energy: -175.530 where: short stacking energy: -94.173 Base-Backbone interact. energy: -0.185 local terms energy: -104.697161 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -28.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -273.803763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.803763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.803763 (E_RNA) where: Base-Base interactions energy: -162.884 where: short stacking energy: -86.472 Base-Backbone interact. energy: 0.255 local terms energy: -111.174646 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -24.515 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: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -275.356055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.356055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.408359 (E_RNA) where: Base-Base interactions energy: -176.864 where: short stacking energy: -97.570 Base-Backbone interact. energy: 0.267 local terms energy: -98.811180 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -29.533 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: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -277.057138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.057138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.057138 (E_RNA) where: Base-Base interactions energy: -177.432 where: short stacking energy: -99.458 Base-Backbone interact. energy: 0.748 local terms energy: -100.372558 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -30.720 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: 5, replica: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -251.266294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.266294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.379629 (E_RNA) where: Base-Base interactions energy: -157.482 where: short stacking energy: -82.915 Base-Backbone interact. energy: -0.285 local terms energy: -93.612865 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -22.167 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: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -184.491304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.491304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.491304 (E_RNA) where: Base-Base interactions energy: -104.768 where: short stacking energy: -62.734 Base-Backbone interact. energy: 1.203 local terms energy: -80.926509 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -10.978 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -173.819921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.819921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.819921 (E_RNA) where: Base-Base interactions energy: -94.539 where: short stacking energy: -60.855 Base-Backbone interact. energy: -0.492 local terms energy: -78.788223 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -10.151 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: 8, replica: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -146.547067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.547067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.547067 (E_RNA) where: Base-Base interactions energy: -70.112 where: short stacking energy: -33.077 Base-Backbone interact. energy: 0.585 local terms energy: -77.019584 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -5.239 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: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -154.538360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.538360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.581431 (E_RNA) where: Base-Base interactions energy: -79.625 where: short stacking energy: -47.212 Base-Backbone interact. energy: -0.253 local terms energy: -74.703766 where: bonds (distance) C4'-P energy: -11.129 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -13.918 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: 325 Temperature: 1.350000 Total energy: -136.670508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.670508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.712714 (E_RNA) where: Base-Base interactions energy: -65.548 where: short stacking energy: -35.282 Base-Backbone interact. energy: -0.535 local terms energy: -70.629584 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -10.804 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -5.290 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: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -292.335877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.335877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.353776 (E_RNA) where: Base-Base interactions energy: -180.774 where: short stacking energy: -99.549 Base-Backbone interact. energy: -0.254 local terms energy: -111.325823 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -28.461 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: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -282.112307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.112307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.126704 (E_RNA) where: Base-Base interactions energy: -179.743 where: short stacking energy: -103.540 Base-Backbone interact. energy: -0.008 local terms energy: -102.375549 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -28.581 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: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -278.398909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.398909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.398945 (E_RNA) where: Base-Base interactions energy: -178.447 where: short stacking energy: -102.650 Base-Backbone interact. energy: -0.437 local terms energy: -99.515270 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -13.689 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -29.113 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: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -274.163496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.163496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.163496 (E_RNA) where: Base-Base interactions energy: -172.252 where: short stacking energy: -88.677 Base-Backbone interact. energy: -0.115 local terms energy: -101.796061 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -26.771 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -256.514113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.514113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.555577 (E_RNA) where: Base-Base interactions energy: -160.180 where: short stacking energy: -89.046 Base-Backbone interact. energy: -0.035 local terms energy: -96.340333 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -22.662 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: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -182.215895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.215895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.236005 (E_RNA) where: Base-Base interactions energy: -89.833 where: short stacking energy: -63.366 Base-Backbone interact. energy: -0.182 local terms energy: -92.221086 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -13.352 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -175.874758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.874758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.874758 (E_RNA) where: Base-Base interactions energy: -95.721 where: short stacking energy: -54.019 Base-Backbone interact. energy: -0.087 local terms energy: -80.067261 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -9.106 tors. eta vs tors. theta energy: -6.307 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: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -169.012781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.012781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.049967 (E_RNA) where: Base-Base interactions energy: -90.378 where: short stacking energy: -48.579 Base-Backbone interact. energy: -0.330 local terms energy: -78.341453 where: bonds (distance) C4'-P energy: -14.145 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -11.186 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: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -140.576649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.576649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.582705 (E_RNA) where: Base-Base interactions energy: -72.756 where: short stacking energy: -41.545 Base-Backbone interact. energy: -0.373 local terms energy: -67.453693 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -16.306 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -1.804 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -147.216527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.216527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.216527 (E_RNA) where: Base-Base interactions energy: -67.290 where: short stacking energy: -36.592 Base-Backbone interact. energy: -0.229 local terms energy: -79.697371 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -9.492 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: 1, replica: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -281.022888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.022888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.054558 (E_RNA) where: Base-Base interactions energy: -175.876 where: short stacking energy: -94.308 Base-Backbone interact. energy: -0.181 local terms energy: -104.997426 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -24.176 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -274.311146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.311146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.311146 (E_RNA) where: Base-Base interactions energy: -167.051 where: short stacking energy: -80.945 Base-Backbone interact. energy: -0.094 local terms energy: -107.166017 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -24.827 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: 3, replica: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -268.169971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.169971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.224351 (E_RNA) where: Base-Base interactions energy: -167.109 where: short stacking energy: -92.562 Base-Backbone interact. energy: -0.176 local terms energy: -100.939472 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -20.612 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: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -262.642298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.642298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.642298 (E_RNA) where: Base-Base interactions energy: -162.482 where: short stacking energy: -85.173 Base-Backbone interact. energy: -0.062 local terms energy: -100.098958 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -15.936 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: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -261.534313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.534313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.536880 (E_RNA) where: Base-Base interactions energy: -166.091 where: short stacking energy: -81.585 Base-Backbone interact. energy: -0.078 local terms energy: -95.367764 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -26.191 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: 327 Temperature: 1.150000 Total energy: -194.923664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.923664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.986594 (E_RNA) where: Base-Base interactions energy: -118.129 where: short stacking energy: -63.372 Base-Backbone interact. energy: -0.041 local terms energy: -76.816779 where: bonds (distance) C4'-P energy: -13.664 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -13.607 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: 327 Temperature: 1.200000 Total energy: -172.474383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.474383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.501278 (E_RNA) where: Base-Base interactions energy: -96.051 where: short stacking energy: -58.165 Base-Backbone interact. energy: 1.221 local terms energy: -77.671418 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -13.258 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -10.555 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: 1 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -170.073547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.073547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.073547 (E_RNA) where: Base-Base interactions energy: -90.772 where: short stacking energy: -54.356 Base-Backbone interact. energy: -0.318 local terms energy: -78.983593 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -14.278 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -10.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -149.195606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.195606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.300150 (E_RNA) where: Base-Base interactions energy: -91.873 where: short stacking energy: -41.076 Base-Backbone interact. energy: -0.209 local terms energy: -57.217781 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -3.835 tors. eta vs tors. theta energy: -5.022 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: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -133.173219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.173219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.173219 (E_RNA) where: Base-Base interactions energy: -56.530 where: short stacking energy: -32.327 Base-Backbone interact. energy: -0.465 local terms energy: -76.178373 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -16.038 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: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -270.419149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.419149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.671129 (E_RNA) where: Base-Base interactions energy: -164.529 where: short stacking energy: -90.890 Base-Backbone interact. energy: -0.086 local terms energy: -106.056176 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -23.454 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: 2, replica: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -296.483752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.483752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.483752 (E_RNA) where: Base-Base interactions energy: -180.350 where: short stacking energy: -103.684 Base-Backbone interact. energy: 0.058 local terms energy: -116.191066 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -33.473 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: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -268.852670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.852670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.852670 (E_RNA) where: Base-Base interactions energy: -169.799 where: short stacking energy: -93.949 Base-Backbone interact. energy: -0.018 local terms energy: -99.035708 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -25.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -257.494784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.494784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.527848 (E_RNA) where: Base-Base interactions energy: -160.787 where: short stacking energy: -85.811 Base-Backbone interact. energy: -0.104 local terms energy: -96.636609 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -22.326 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: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -270.345755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.345755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.345755 (E_RNA) where: Base-Base interactions energy: -170.840 where: short stacking energy: -85.879 Base-Backbone interact. energy: -0.032 local terms energy: -99.473787 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -22.992 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: 6, replica: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -172.328277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.328277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.328277 (E_RNA) where: Base-Base interactions energy: -99.305 where: short stacking energy: -51.694 Base-Backbone interact. energy: 0.649 local terms energy: -73.671588 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -13.924 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: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -154.524583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.524583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.554382 (E_RNA) where: Base-Base interactions energy: -82.446 where: short stacking energy: -48.983 Base-Backbone interact. energy: -0.113 local terms energy: -71.995464 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -4.596 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: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -152.294580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.294580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.294580 (E_RNA) where: Base-Base interactions energy: -82.684 where: short stacking energy: -50.070 Base-Backbone interact. energy: -0.817 local terms energy: -68.793639 where: bonds (distance) C4'-P energy: -8.590 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -13.431 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: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -147.256078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.256078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.256078 (E_RNA) where: Base-Base interactions energy: -73.497 where: short stacking energy: -32.392 Base-Backbone interact. energy: -0.218 local terms energy: -73.540934 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -6.922 tors. eta vs tors. theta energy: -5.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -126.253128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.253128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.507913 (E_RNA) where: Base-Base interactions energy: -68.777 where: short stacking energy: -32.229 Base-Backbone interact. energy: -0.053 local terms energy: -57.678276 where: bonds (distance) C4'-P energy: -10.437 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -15.163 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -0.417 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -302.885044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.885044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.328625 (E_RNA) where: Base-Base interactions energy: -194.939 where: short stacking energy: -109.924 Base-Backbone interact. energy: -0.075 local terms energy: -108.314822 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -31.476 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: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -285.783465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.783465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.783465 (E_RNA) where: Base-Base interactions energy: -179.977 where: short stacking energy: -107.463 Base-Backbone interact. energy: -0.003 local terms energy: -105.803180 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -27.562 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: 3, replica: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -281.879002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.879002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.880075 (E_RNA) where: Base-Base interactions energy: -176.203 where: short stacking energy: -101.908 Base-Backbone interact. energy: -0.003 local terms energy: -105.674224 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -28.300 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: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -277.504268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.504268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.519631 (E_RNA) where: Base-Base interactions energy: -171.847 where: short stacking energy: -97.131 Base-Backbone interact. energy: -0.074 local terms energy: -105.599464 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -28.501 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: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -257.801599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.801599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.801599 (E_RNA) where: Base-Base interactions energy: -175.110 where: short stacking energy: -86.541 Base-Backbone interact. energy: -0.016 local terms energy: -82.676011 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: -23.726 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: 6, replica: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -188.714840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.714840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.719333 (E_RNA) where: Base-Base interactions energy: -117.737 where: short stacking energy: -64.444 Base-Backbone interact. energy: 0.271 local terms energy: -71.253195 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -18.760 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -6.073 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: 329 Temperature: 1.200000 Total energy: -163.289972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.289972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.494465 (E_RNA) where: Base-Base interactions energy: -86.266 where: short stacking energy: -61.625 Base-Backbone interact. energy: -0.177 local terms energy: -77.051571 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -9.838 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -191.404576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.404576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.404576 (E_RNA) where: Base-Base interactions energy: -110.496 where: short stacking energy: -55.520 Base-Backbone interact. energy: -0.146 local terms energy: -80.762615 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -12.178 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: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -146.781352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.781352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.818037 (E_RNA) where: Base-Base interactions energy: -74.188 where: short stacking energy: -48.368 Base-Backbone interact. energy: -0.109 local terms energy: -72.521413 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -6.764 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -140.107529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.107529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.168024 (E_RNA) where: Base-Base interactions energy: -76.100 where: short stacking energy: -39.313 Base-Backbone interact. energy: 0.473 local terms energy: -64.540818 where: bonds (distance) C4'-P energy: -13.699 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -4.371 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -288.200049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.200049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.620447 (E_RNA) where: Base-Base interactions energy: -179.886 where: short stacking energy: -97.519 Base-Backbone interact. energy: -0.133 local terms energy: -108.601763 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -26.848 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -277.864723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.864723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.939813 (E_RNA) where: Base-Base interactions energy: -176.737 where: short stacking energy: -94.312 Base-Backbone interact. energy: -0.008 local terms energy: -101.194570 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -28.464 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: 330 Temperature: 1.000000 Total energy: -289.131095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.131095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.209320 (E_RNA) where: Base-Base interactions energy: -178.875 where: short stacking energy: -99.577 Base-Backbone interact. energy: -0.003 local terms energy: -110.331181 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -31.230 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: 5 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -269.197105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.197105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.226752 (E_RNA) where: Base-Base interactions energy: -168.221 where: short stacking energy: -90.775 Base-Backbone interact. energy: -0.013 local terms energy: -100.993161 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -26.332 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -252.795129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.795129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.840955 (E_RNA) where: Base-Base interactions energy: -155.061 where: short stacking energy: -76.327 Base-Backbone interact. energy: -0.551 local terms energy: -97.229633 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -25.606 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: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -172.406859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.406859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.440272 (E_RNA) where: Base-Base interactions energy: -81.653 where: short stacking energy: -56.132 Base-Backbone interact. energy: -0.157 local terms energy: -90.630563 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -12.536 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: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -198.112407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.112407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.112407 (E_RNA) where: Base-Base interactions energy: -119.948 where: short stacking energy: -59.089 Base-Backbone interact. energy: -1.083 local terms energy: -77.081269 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -9.632 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: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -149.169156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.169156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.198872 (E_RNA) where: Base-Base interactions energy: -69.547 where: short stacking energy: -43.360 Base-Backbone interact. energy: -0.175 local terms energy: -79.476402 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -7.750 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -139.540868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.540868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.553750 (E_RNA) where: Base-Base interactions energy: -82.494 where: short stacking energy: -40.605 Base-Backbone interact. energy: 1.520 local terms energy: -58.579728 where: bonds (distance) C4'-P energy: -1.340 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -9.408 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: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -149.117303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.117303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.120054 (E_RNA) where: Base-Base interactions energy: -78.511 where: short stacking energy: -42.041 Base-Backbone interact. energy: -0.747 local terms energy: -69.862257 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -2.314 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: 331 Temperature: 0.900000 Total energy: -291.206787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.206787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.206787 (E_RNA) where: Base-Base interactions energy: -181.821 where: short stacking energy: -102.746 Base-Backbone interact. energy: -0.002 local terms energy: -109.383872 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -26.736 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: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -277.836235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.836235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.935324 (E_RNA) where: Base-Base interactions energy: -172.134 where: short stacking energy: -97.304 Base-Backbone interact. energy: -0.090 local terms energy: -105.711652 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -28.757 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -261.839457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.839457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.863603 (E_RNA) where: Base-Base interactions energy: -155.040 where: short stacking energy: -83.765 Base-Backbone interact. energy: -0.290 local terms energy: -106.533019 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -23.475 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: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -261.547379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.547379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.547379 (E_RNA) where: Base-Base interactions energy: -168.271 where: short stacking energy: -89.103 Base-Backbone interact. energy: -0.259 local terms energy: -93.017431 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -11.526 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: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -256.669732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.669732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.795186 (E_RNA) where: Base-Base interactions energy: -150.038 where: short stacking energy: -80.799 Base-Backbone interact. energy: -0.153 local terms energy: -106.604040 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -26.936 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: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -192.806969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.806969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.806969 (E_RNA) where: Base-Base interactions energy: -99.530 where: short stacking energy: -64.555 Base-Backbone interact. energy: -0.117 local terms energy: -93.160098 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -21.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -162.769982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.769982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.778895 (E_RNA) where: Base-Base interactions energy: -87.391 where: short stacking energy: -48.967 Base-Backbone interact. energy: -0.346 local terms energy: -75.041960 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: -13.273 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -151.398766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.398766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.398766 (E_RNA) where: Base-Base interactions energy: -78.321 where: short stacking energy: -52.153 Base-Backbone interact. energy: -0.730 local terms energy: -72.347787 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: -8.402 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: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -139.925937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.925937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.925937 (E_RNA) where: Base-Base interactions energy: -72.393 where: short stacking energy: -38.648 Base-Backbone interact. energy: -0.168 local terms energy: -67.364913 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -12.743 flat angles C4'-P-C4' energy: -14.779 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -4.687 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: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -142.918680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.918680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.918680 (E_RNA) where: Base-Base interactions energy: -75.975 where: short stacking energy: -39.381 Base-Backbone interact. energy: -0.138 local terms energy: -66.805550 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -11.835 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -7.523 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: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -300.064077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.064077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.105162 (E_RNA) where: Base-Base interactions energy: -182.622 where: short stacking energy: -102.773 Base-Backbone interact. energy: -0.028 local terms energy: -117.455236 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -33.480 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: 332 Temperature: 0.950000 Total energy: -269.986680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.986680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.986680 (E_RNA) where: Base-Base interactions energy: -166.505 where: short stacking energy: -85.459 Base-Backbone interact. energy: -0.010 local terms energy: -103.472532 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -10.527 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: 3, replica: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -263.416532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.416532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.416532 (E_RNA) where: Base-Base interactions energy: -162.386 where: short stacking energy: -84.287 Base-Backbone interact. energy: -0.062 local terms energy: -100.968432 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -14.426 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: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -266.314920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.314920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.314920 (E_RNA) where: Base-Base interactions energy: -156.497 where: short stacking energy: -80.526 Base-Backbone interact. energy: -0.228 local terms energy: -109.590774 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -22.135 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -249.052686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.052686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.058795 (E_RNA) where: Base-Base interactions energy: -155.869 where: short stacking energy: -78.665 Base-Backbone interact. energy: -0.071 local terms energy: -93.119058 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -19.302 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: 332 Temperature: 1.150000 Total energy: -174.014348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.014348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.014348 (E_RNA) where: Base-Base interactions energy: -101.981 where: short stacking energy: -57.868 Base-Backbone interact. energy: 1.300 local terms energy: -73.333275 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -14.049 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -13.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -190.803979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.803979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.803979 (E_RNA) where: Base-Base interactions energy: -105.193 where: short stacking energy: -58.526 Base-Backbone interact. energy: -0.033 local terms energy: -85.577804 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -5.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -147.663340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.663340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.663340 (E_RNA) where: Base-Base interactions energy: -71.470 where: short stacking energy: -40.885 Base-Backbone interact. energy: 0.993 local terms energy: -77.185645 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -4.241 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: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -158.105186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.105186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.105186 (E_RNA) where: Base-Base interactions energy: -81.777 where: short stacking energy: -49.496 Base-Backbone interact. energy: -0.128 local terms energy: -76.200005 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -4.103 tors. eta vs tors. theta energy: -13.064 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: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -133.000637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.000637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.225212 (E_RNA) where: Base-Base interactions energy: -62.220 where: short stacking energy: -37.014 Base-Backbone interact. energy: -0.295 local terms energy: -70.709885 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -0.633 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: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -300.457234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.457234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.457234 (E_RNA) where: Base-Base interactions energy: -189.215 where: short stacking energy: -97.154 Base-Backbone interact. energy: -0.450 local terms energy: -110.791378 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -28.620 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: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -299.109030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.109030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.109030 (E_RNA) where: Base-Base interactions energy: -186.786 where: short stacking energy: -103.141 Base-Backbone interact. energy: -0.242 local terms energy: -112.080443 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -31.029 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: 3, replica: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -279.491741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.491741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.491741 (E_RNA) where: Base-Base interactions energy: -174.259 where: short stacking energy: -87.690 Base-Backbone interact. energy: -0.084 local terms energy: -105.149222 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -26.927 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: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -266.742944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.742944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.753025 (E_RNA) where: Base-Base interactions energy: -158.787 where: short stacking energy: -85.690 Base-Backbone interact. energy: -0.009 local terms energy: -107.956632 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -25.510 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: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -257.256817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.256817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.256817 (E_RNA) where: Base-Base interactions energy: -156.727 where: short stacking energy: -79.910 Base-Backbone interact. energy: -0.029 local terms energy: -100.500774 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -8.210 tors. eta vs tors. theta energy: -23.935 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: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -172.943903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.943903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.943903 (E_RNA) where: Base-Base interactions energy: -88.270 where: short stacking energy: -55.755 Base-Backbone interact. energy: -0.054 local terms energy: -84.619495 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -9.118 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: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -157.430095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.430095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.486869 (E_RNA) where: Base-Base interactions energy: -88.079 where: short stacking energy: -53.464 Base-Backbone interact. energy: 0.057 local terms energy: -69.464596 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -4.631 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: 8, replica: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -137.876626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.876626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.898978 (E_RNA) where: Base-Base interactions energy: -75.748 where: short stacking energy: -50.765 Base-Backbone interact. energy: -0.142 local terms energy: -62.009207 where: bonds (distance) C4'-P energy: -9.945 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -2.623 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: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -143.237167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.237167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.604622 (E_RNA) where: Base-Base interactions energy: -71.462 where: short stacking energy: -46.586 Base-Backbone interact. energy: -0.158 local terms energy: -71.984905 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -8.979 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: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -126.927429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.927429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.977353 (E_RNA) where: Base-Base interactions energy: -66.222 where: short stacking energy: -38.379 Base-Backbone interact. energy: -0.186 local terms energy: -60.570145 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -3.848 tors. eta vs tors. theta energy: -4.192 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: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -281.003115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.003115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.007192 (E_RNA) where: Base-Base interactions energy: -179.946 where: short stacking energy: -94.423 Base-Backbone interact. energy: -0.117 local terms energy: -100.943876 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -28.668 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: 334 Temperature: 0.950000 Total energy: -283.465300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.465300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.465300 (E_RNA) where: Base-Base interactions energy: -180.267 where: short stacking energy: -92.672 Base-Backbone interact. energy: -0.033 local terms energy: -103.165505 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -32.714 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: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -262.370399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.370399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.424109 (E_RNA) where: Base-Base interactions energy: -163.610 where: short stacking energy: -82.584 Base-Backbone interact. energy: -0.139 local terms energy: -98.675006 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -24.359 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -271.879358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.879358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.893157 (E_RNA) where: Base-Base interactions energy: -172.317 where: short stacking energy: -86.278 Base-Backbone interact. energy: -0.032 local terms energy: -99.544017 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -23.436 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -248.788324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.788324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.854138 (E_RNA) where: Base-Base interactions energy: -148.213 where: short stacking energy: -86.498 Base-Backbone interact. energy: -0.279 local terms energy: -100.362147 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -24.356 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: 334 Temperature: 1.150000 Total energy: -181.893334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.893334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.893334 (E_RNA) where: Base-Base interactions energy: -101.196 where: short stacking energy: -61.190 Base-Backbone interact. energy: -0.158 local terms energy: -80.539616 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -16.838 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -10.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -159.787219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.787219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.815820 (E_RNA) where: Base-Base interactions energy: -86.644 where: short stacking energy: -42.134 Base-Backbone interact. energy: 0.882 local terms energy: -74.054019 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -15.035 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -8.123 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: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -153.375845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.375845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.415616 (E_RNA) where: Base-Base interactions energy: -77.847 where: short stacking energy: -43.010 Base-Backbone interact. energy: -0.491 local terms energy: -75.077459 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -5.907 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -155.475932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.475932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.608988 (E_RNA) where: Base-Base interactions energy: -80.228 where: short stacking energy: -59.979 Base-Backbone interact. energy: 1.014 local terms energy: -76.395007 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -11.548 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: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -145.926163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.926163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.934983 (E_RNA) where: Base-Base interactions energy: -77.610 where: short stacking energy: -42.865 Base-Backbone interact. energy: -0.862 local terms energy: -67.463214 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -4.262 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: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -277.719783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.719783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.746092 (E_RNA) where: Base-Base interactions energy: -166.789 where: short stacking energy: -91.705 Base-Backbone interact. energy: 0.823 local terms energy: -111.780059 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -29.374 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: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -276.336343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.336343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.336343 (E_RNA) where: Base-Base interactions energy: -169.852 where: short stacking energy: -87.573 Base-Backbone interact. energy: -0.462 local terms energy: -106.022472 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -26.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -263.778143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.778143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.787340 (E_RNA) where: Base-Base interactions energy: -168.583 where: short stacking energy: -92.563 Base-Backbone interact. energy: -0.130 local terms energy: -95.074780 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -22.880 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: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -260.718756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.718756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.806733 (E_RNA) where: Base-Base interactions energy: -156.892 where: short stacking energy: -84.845 Base-Backbone interact. energy: 0.023 local terms energy: -103.937760 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -23.184 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: 5, replica: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -254.969257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.969257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.976285 (E_RNA) where: Base-Base interactions energy: -163.459 where: short stacking energy: -87.187 Base-Backbone interact. energy: -0.048 local terms energy: -91.469176 where: bonds (distance) C4'-P energy: -14.315 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -20.227 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: 335 Temperature: 1.150000 Total energy: -175.701542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.701542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.701542 (E_RNA) where: Base-Base interactions energy: -88.399 where: short stacking energy: -44.472 Base-Backbone interact. energy: 3.128 local terms energy: -90.430287 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -9.498 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: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -154.369475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.369475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.427600 (E_RNA) where: Base-Base interactions energy: -81.693 where: short stacking energy: -42.094 Base-Backbone interact. energy: -0.745 local terms energy: -71.989038 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -7.380 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: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -159.449379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.449379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.535248 (E_RNA) where: Base-Base interactions energy: -83.876 where: short stacking energy: -55.306 Base-Backbone interact. energy: -0.240 local terms energy: -75.419769 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -9.001 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: 335 Temperature: 1.300000 Total energy: -137.188237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.188237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.188237 (E_RNA) where: Base-Base interactions energy: -67.060 where: short stacking energy: -38.235 Base-Backbone interact. energy: -0.421 local terms energy: -69.706846 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: 0.417 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: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -145.642147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.642147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.642147 (E_RNA) where: Base-Base interactions energy: -78.685 where: short stacking energy: -45.636 Base-Backbone interact. energy: -0.230 local terms energy: -66.727500 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -15.922 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -8.257 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: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -280.900261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.900261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.048285 (E_RNA) where: Base-Base interactions energy: -177.530 where: short stacking energy: -93.975 Base-Backbone interact. energy: -0.025 local terms energy: -103.492701 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -25.869 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: 2, replica: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -283.295058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.295058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.305817 (E_RNA) where: Base-Base interactions energy: -173.408 where: short stacking energy: -89.369 Base-Backbone interact. energy: -0.312 local terms energy: -109.586022 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -26.706 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -264.559148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.559148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.924347 (E_RNA) where: Base-Base interactions energy: -164.271 where: short stacking energy: -95.344 Base-Backbone interact. energy: -0.142 local terms energy: -100.510803 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -27.710 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -263.575963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.575963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.575963 (E_RNA) where: Base-Base interactions energy: -164.332 where: short stacking energy: -95.830 Base-Backbone interact. energy: 1.770 local terms energy: -101.013737 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -26.557 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: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -247.266431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.266431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.320497 (E_RNA) where: Base-Base interactions energy: -150.527 where: short stacking energy: -75.339 Base-Backbone interact. energy: -0.317 local terms energy: -96.476404 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -22.449 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: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -174.925575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.925575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.981560 (E_RNA) where: Base-Base interactions energy: -102.372 where: short stacking energy: -41.958 Base-Backbone interact. energy: -0.523 local terms energy: -72.087034 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -2.821 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -157.034428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.034428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.034428 (E_RNA) where: Base-Base interactions energy: -73.521 where: short stacking energy: -44.046 Base-Backbone interact. energy: -0.481 local terms energy: -83.032251 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -9.297 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: 8, replica: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -139.762002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.762002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.765428 (E_RNA) where: Base-Base interactions energy: -75.890 where: short stacking energy: -38.974 Base-Backbone interact. energy: 2.820 local terms energy: -66.695779 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -0.485 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: 7 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -152.795852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.795852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.814756 (E_RNA) where: Base-Base interactions energy: -76.353 where: short stacking energy: -37.819 Base-Backbone interact. energy: -0.162 local terms energy: -76.299760 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -19.474 flat angles P-C4'-P energy: -7.285 tors. eta vs tors. theta energy: -10.803 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: 336 Temperature: 1.350000 Total energy: -139.679757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.679757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.797605 (E_RNA) where: Base-Base interactions energy: -68.149 where: short stacking energy: -42.502 Base-Backbone interact. energy: 0.152 local terms energy: -71.800786 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -2.673 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -271.454221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.454221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.457094 (E_RNA) where: Base-Base interactions energy: -168.151 where: short stacking energy: -100.592 Base-Backbone interact. energy: -0.084 local terms energy: -103.222120 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -25.404 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: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -292.297196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.297196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.297196 (E_RNA) where: Base-Base interactions energy: -185.415 where: short stacking energy: -100.831 Base-Backbone interact. energy: -0.153 local terms energy: -106.729538 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -9.646 tors. eta vs tors. theta energy: -31.735 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: 337 Temperature: 1.000000 Total energy: -245.067360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.067360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.067360 (E_RNA) where: Base-Base interactions energy: -150.221 where: short stacking energy: -79.511 Base-Backbone interact. energy: -0.007 local terms energy: -94.839516 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -21.211 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: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -253.770633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.770633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.770633 (E_RNA) where: Base-Base interactions energy: -161.005 where: short stacking energy: -88.207 Base-Backbone interact. energy: 2.492 local terms energy: -95.257508 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -25.543 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: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -245.864652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.864652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.864652 (E_RNA) where: Base-Base interactions energy: -158.254 where: short stacking energy: -72.251 Base-Backbone interact. energy: -0.378 local terms energy: -87.232665 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -23.354 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -186.406445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.406445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.420400 (E_RNA) where: Base-Base interactions energy: -120.717 where: short stacking energy: -53.202 Base-Backbone interact. energy: 1.310 local terms energy: -67.013215 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -13.142 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -6.504 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: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -171.613930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.613930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.634734 (E_RNA) where: Base-Base interactions energy: -86.931 where: short stacking energy: -56.887 Base-Backbone interact. energy: 0.748 local terms energy: -85.451864 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -12.826 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -161.064578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.064578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.158348 (E_RNA) where: Base-Base interactions energy: -89.058 where: short stacking energy: -47.023 Base-Backbone interact. energy: 0.492 local terms energy: -72.593000 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -12.611 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -11.384 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: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -157.149086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.149086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.149086 (E_RNA) where: Base-Base interactions energy: -83.024 where: short stacking energy: -41.029 Base-Backbone interact. energy: -0.496 local terms energy: -73.628957 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -14.690 flat angles P-C4'-P energy: -12.237 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: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -136.826778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.826778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.051195 (E_RNA) where: Base-Base interactions energy: -72.605 where: short stacking energy: -38.434 Base-Backbone interact. energy: 3.482 local terms energy: -67.927965 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -2.043 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -296.783136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.783136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.040688 (E_RNA) where: Base-Base interactions energy: -183.234 where: short stacking energy: -97.028 Base-Backbone interact. energy: -0.545 local terms energy: -113.261364 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -29.493 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: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -278.860366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.860366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.860366 (E_RNA) where: Base-Base interactions energy: -171.728 where: short stacking energy: -99.097 Base-Backbone interact. energy: -0.187 local terms energy: -106.945821 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -29.414 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: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -282.097526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.097526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.114924 (E_RNA) where: Base-Base interactions energy: -172.971 where: short stacking energy: -95.859 Base-Backbone interact. energy: -0.057 local terms energy: -109.086973 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -30.559 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -244.912243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.912243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.912243 (E_RNA) where: Base-Base interactions energy: -148.175 where: short stacking energy: -83.364 Base-Backbone interact. energy: -0.027 local terms energy: -96.709771 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -23.278 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: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -243.830987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.830987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.934742 (E_RNA) where: Base-Base interactions energy: -158.818 where: short stacking energy: -93.730 Base-Backbone interact. energy: 0.573 local terms energy: -85.689918 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -3.572 tors. eta vs tors. theta energy: -27.468 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: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -165.688494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.688494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.993487 (E_RNA) where: Base-Base interactions energy: -83.016 where: short stacking energy: -57.857 Base-Backbone interact. energy: -0.081 local terms energy: -82.896944 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -13.810 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -166.295521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.295521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.324295 (E_RNA) where: Base-Base interactions energy: -89.776 where: short stacking energy: -54.135 Base-Backbone interact. energy: 3.634 local terms energy: -80.181902 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -15.277 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -9.451 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: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -156.385151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.385151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.385151 (E_RNA) where: Base-Base interactions energy: -83.960 where: short stacking energy: -47.638 Base-Backbone interact. energy: -0.180 local terms energy: -72.244391 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -4.684 tors. eta vs tors. theta energy: -5.727 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: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -142.679083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.679083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.679083 (E_RNA) where: Base-Base interactions energy: -73.516 where: short stacking energy: -39.341 Base-Backbone interact. energy: -0.154 local terms energy: -69.009032 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -14.497 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -6.454 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: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -131.733360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.733360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.754694 (E_RNA) where: Base-Base interactions energy: -60.296 where: short stacking energy: -31.024 Base-Backbone interact. energy: -0.497 local terms energy: -70.960900 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -0.050 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: 339 Temperature: 0.900000 Total energy: -299.162203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.162203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.230133 (E_RNA) where: Base-Base interactions energy: -186.161 where: short stacking energy: -91.498 Base-Backbone interact. energy: -0.285 local terms energy: -112.784056 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -30.105 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: 339 Temperature: 0.950000 Total energy: -268.661550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.661550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.672605 (E_RNA) where: Base-Base interactions energy: -174.121 where: short stacking energy: -102.629 Base-Backbone interact. energy: -0.121 local terms energy: -94.430518 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -22.987 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -262.516907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.516907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.552675 (E_RNA) where: Base-Base interactions energy: -166.344 where: short stacking energy: -93.828 Base-Backbone interact. energy: -0.058 local terms energy: -96.150745 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -30.638 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: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -273.181032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.181032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.233643 (E_RNA) where: Base-Base interactions energy: -164.089 where: short stacking energy: -93.387 Base-Backbone interact. energy: -0.192 local terms energy: -108.952077 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -26.319 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: 339 Temperature: 1.100000 Total energy: -260.698013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.698013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.698013 (E_RNA) where: Base-Base interactions energy: -156.280 where: short stacking energy: -86.428 Base-Backbone interact. energy: -0.008 local terms energy: -104.410642 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -26.218 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: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -166.309826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.309826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.309826 (E_RNA) where: Base-Base interactions energy: -79.764 where: short stacking energy: -55.772 Base-Backbone interact. energy: -0.489 local terms energy: -86.056671 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -13.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -170.734617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.734617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.758001 (E_RNA) where: Base-Base interactions energy: -93.173 where: short stacking energy: -48.851 Base-Backbone interact. energy: 1.250 local terms energy: -78.834815 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -10.898 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: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -158.447162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.447162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.480398 (E_RNA) where: Base-Base interactions energy: -80.496 where: short stacking energy: -43.083 Base-Backbone interact. energy: 0.607 local terms energy: -78.591417 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -6.283 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: 339 Temperature: 1.300000 Total energy: -177.208756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.208756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.208756 (E_RNA) where: Base-Base interactions energy: -97.407 where: short stacking energy: -57.267 Base-Backbone interact. energy: -0.195 local terms energy: -79.606492 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -14.241 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: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -143.991814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.991814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.186885 (E_RNA) where: Base-Base interactions energy: -72.904 where: short stacking energy: -44.636 Base-Backbone interact. energy: -0.468 local terms energy: -70.814699 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -14.266 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -11.920 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: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -277.846143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.846143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.849376 (E_RNA) where: Base-Base interactions energy: -173.455 where: short stacking energy: -92.994 Base-Backbone interact. energy: 0.792 local terms energy: -105.186442 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -27.565 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: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -286.726903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.726903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.733244 (E_RNA) where: Base-Base interactions energy: -182.011 where: short stacking energy: -98.097 Base-Backbone interact. energy: -0.164 local terms energy: -104.558070 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -30.652 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -274.680403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.680403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.866731 (E_RNA) where: Base-Base interactions energy: -163.521 where: short stacking energy: -95.239 Base-Backbone interact. energy: -0.091 local terms energy: -111.254720 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -27.381 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -263.326441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.326441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.370362 (E_RNA) where: Base-Base interactions energy: -165.218 where: short stacking energy: -85.576 Base-Backbone interact. energy: -0.142 local terms energy: -98.010391 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -21.592 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: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -258.640111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.640111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.653089 (E_RNA) where: Base-Base interactions energy: -166.383 where: short stacking energy: -83.836 Base-Backbone interact. energy: -0.110 local terms energy: -92.160104 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -23.968 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -160.795939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.795939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.826475 (E_RNA) where: Base-Base interactions energy: -84.440 where: short stacking energy: -53.150 Base-Backbone interact. energy: -0.138 local terms energy: -76.249020 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -14.490 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: -11.704 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: 340 Temperature: 1.200000 Total energy: -156.977766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.977766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.079085 (E_RNA) where: Base-Base interactions energy: -78.208 where: short stacking energy: -39.604 Base-Backbone interact. energy: -0.192 local terms energy: -78.678831 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -7.066 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -164.711882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.711882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.851872 (E_RNA) where: Base-Base interactions energy: -85.246 where: short stacking energy: -54.072 Base-Backbone interact. energy: -0.990 local terms energy: -78.616026 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -12.585 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: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -157.366971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.366971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.366971 (E_RNA) where: Base-Base interactions energy: -83.448 where: short stacking energy: -50.200 Base-Backbone interact. energy: 0.540 local terms energy: -74.458693 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -10.475 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: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -151.949535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.949535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.061721 (E_RNA) where: Base-Base interactions energy: -82.583 where: short stacking energy: -40.777 Base-Backbone interact. energy: 0.456 local terms energy: -69.934149 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -4.212 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: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -279.605730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.605730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.656093 (E_RNA) where: Base-Base interactions energy: -170.849 where: short stacking energy: -91.828 Base-Backbone interact. energy: -0.077 local terms energy: -108.729784 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -27.024 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: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -274.212660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.212660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.320790 (E_RNA) where: Base-Base interactions energy: -169.749 where: short stacking energy: -92.317 Base-Backbone interact. energy: -0.083 local terms energy: -104.488952 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -27.252 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: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -254.510553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.510553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.539184 (E_RNA) where: Base-Base interactions energy: -158.983 where: short stacking energy: -85.034 Base-Backbone interact. energy: -0.063 local terms energy: -95.493534 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -22.237 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: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -274.958728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.958728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.958728 (E_RNA) where: Base-Base interactions energy: -168.580 where: short stacking energy: -93.510 Base-Backbone interact. energy: -0.133 local terms energy: -106.245513 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -29.388 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: 5, replica: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -248.109582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.109582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.187945 (E_RNA) where: Base-Base interactions energy: -156.853 where: short stacking energy: -75.739 Base-Backbone interact. energy: -0.033 local terms energy: -91.301904 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -22.047 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: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -172.784812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.784812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.833967 (E_RNA) where: Base-Base interactions energy: -86.338 where: short stacking energy: -58.434 Base-Backbone interact. energy: -0.090 local terms energy: -86.405763 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -16.310 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: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -155.105635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.105635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.114880 (E_RNA) where: Base-Base interactions energy: -76.293 where: short stacking energy: -44.246 Base-Backbone interact. energy: -0.495 local terms energy: -78.326635 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -11.023 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: 341 Temperature: 1.250000 Total energy: -150.811244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.811244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.811244 (E_RNA) where: Base-Base interactions energy: -83.268 where: short stacking energy: -40.400 Base-Backbone interact. energy: -0.473 local terms energy: -67.070785 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -14.140 flat angles C4'-P-C4' energy: -14.711 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -3.034 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: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -176.852358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.852358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.852358 (E_RNA) where: Base-Base interactions energy: -87.598 where: short stacking energy: -54.046 Base-Backbone interact. energy: -0.049 local terms energy: -89.205208 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -16.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -157.118321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.118321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.135832 (E_RNA) where: Base-Base interactions energy: -86.063 where: short stacking energy: -39.554 Base-Backbone interact. energy: -0.255 local terms energy: -70.817307 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -5.761 tors. eta vs tors. theta energy: -7.646 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -282.734617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.734617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.738068 (E_RNA) where: Base-Base interactions energy: -172.343 where: short stacking energy: -96.976 Base-Backbone interact. energy: -0.006 local terms energy: -110.389492 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -25.953 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: 342 Temperature: 0.950000 Total energy: -291.153484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.153484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.472966 (E_RNA) where: Base-Base interactions energy: -185.449 where: short stacking energy: -94.081 Base-Backbone interact. energy: -0.187 local terms energy: -105.837753 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -27.744 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -271.833418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.833418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.839912 (E_RNA) where: Base-Base interactions energy: -170.207 where: short stacking energy: -91.763 Base-Backbone interact. energy: -0.030 local terms energy: -101.603003 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -26.852 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: 342 Temperature: 1.050000 Total energy: -248.383299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.383299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.423285 (E_RNA) where: Base-Base interactions energy: -156.463 where: short stacking energy: -79.868 Base-Backbone interact. energy: -1.070 local terms energy: -90.890362 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -20.878 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: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -256.961347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.961347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.961347 (E_RNA) where: Base-Base interactions energy: -162.052 where: short stacking energy: -91.977 Base-Backbone interact. energy: -0.015 local terms energy: -94.894157 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -30.279 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: 342 Temperature: 1.150000 Total energy: -176.881776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.881776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.883149 (E_RNA) where: Base-Base interactions energy: -104.320 where: short stacking energy: -54.774 Base-Backbone interact. energy: -0.544 local terms energy: -72.020055 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -6.506 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: 342 Temperature: 1.200000 Total energy: -175.875499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.875499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.896210 (E_RNA) where: Base-Base interactions energy: -89.133 where: short stacking energy: -57.310 Base-Backbone interact. energy: -0.553 local terms energy: -86.210038 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -12.726 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: 342 Temperature: 1.250000 Total energy: -149.607593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.607593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.607593 (E_RNA) where: Base-Base interactions energy: -75.540 where: short stacking energy: -48.852 Base-Backbone interact. energy: -0.968 local terms energy: -73.099416 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -13.372 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -2.008 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: 9, replica: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -143.422179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.422179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.422179 (E_RNA) where: Base-Base interactions energy: -73.440 where: short stacking energy: -39.362 Base-Backbone interact. energy: -0.940 local terms energy: -69.042030 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -11.950 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -5.811 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: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -150.241001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.241001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.696452 (E_RNA) where: Base-Base interactions energy: -73.785 where: short stacking energy: -40.146 Base-Backbone interact. energy: -0.290 local terms energy: -76.621832 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -5.881 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: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -291.678419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.678419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.707614 (E_RNA) where: Base-Base interactions energy: -188.019 where: short stacking energy: -100.479 Base-Backbone interact. energy: -0.003 local terms energy: -103.685342 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -29.485 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: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -274.252492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.252492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.268779 (E_RNA) where: Base-Base interactions energy: -177.233 where: short stacking energy: -101.448 Base-Backbone interact. energy: -0.014 local terms energy: -97.021699 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -12.551 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -28.896 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -267.101516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.101516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.172540 (E_RNA) where: Base-Base interactions energy: -169.458 where: short stacking energy: -88.721 Base-Backbone interact. energy: -0.449 local terms energy: -97.265638 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -22.966 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: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -272.568059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.568059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.568059 (E_RNA) where: Base-Base interactions energy: -166.637 where: short stacking energy: -95.316 Base-Backbone interact. energy: -0.018 local terms energy: -105.913661 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -28.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -261.284845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.284845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.332921 (E_RNA) where: Base-Base interactions energy: -172.603 where: short stacking energy: -95.985 Base-Backbone interact. energy: 0.166 local terms energy: -88.895938 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -6.079 tors. eta vs tors. theta energy: -29.894 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: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -186.623809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.623809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.906954 (E_RNA) where: Base-Base interactions energy: -111.232 where: short stacking energy: -66.357 Base-Backbone interact. energy: -0.071 local terms energy: -75.603879 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -15.535 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -11.921 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: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -146.872788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.872788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.910344 (E_RNA) where: Base-Base interactions energy: -67.832 where: short stacking energy: -39.471 Base-Backbone interact. energy: 0.197 local terms energy: -79.275454 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -1.275 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: 343 Temperature: 1.250000 Total energy: -151.996336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.996336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.256041 (E_RNA) where: Base-Base interactions energy: -69.010 where: short stacking energy: -42.152 Base-Backbone interact. energy: -0.579 local terms energy: -82.666593 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -3.938 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: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -136.487599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.487599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.489369 (E_RNA) where: Base-Base interactions energy: -64.709 where: short stacking energy: -40.635 Base-Backbone interact. energy: -0.158 local terms energy: -71.623113 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -11.399 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -8.523 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: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -139.265422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.265422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.281147 (E_RNA) where: Base-Base interactions energy: -65.734 where: short stacking energy: -37.809 Base-Backbone interact. energy: -0.141 local terms energy: -73.405333 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -8.545 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: 344 Temperature: 0.900000 Total energy: -288.037460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.037460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.063686 (E_RNA) where: Base-Base interactions energy: -188.655 where: short stacking energy: -109.059 Base-Backbone interact. energy: -0.001 local terms energy: -99.407415 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -29.497 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -280.126644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.126644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.126644 (E_RNA) where: Base-Base interactions energy: -172.098 where: short stacking energy: -85.455 Base-Backbone interact. energy: -0.140 local terms energy: -107.889386 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -27.131 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: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -270.164721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.164721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.164721 (E_RNA) where: Base-Base interactions energy: -164.538 where: short stacking energy: -88.781 Base-Backbone interact. energy: -0.008 local terms energy: -105.618019 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -24.890 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: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -271.692646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.692646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.692646 (E_RNA) where: Base-Base interactions energy: -166.948 where: short stacking energy: -89.472 Base-Backbone interact. energy: -0.000 local terms energy: -104.744810 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -30.278 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: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -244.977858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.977858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.119233 (E_RNA) where: Base-Base interactions energy: -148.685 where: short stacking energy: -87.891 Base-Backbone interact. energy: -0.138 local terms energy: -96.297206 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -16.493 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -26.543 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: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -200.679119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.679119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.683717 (E_RNA) where: Base-Base interactions energy: -117.960 where: short stacking energy: -62.046 Base-Backbone interact. energy: -0.241 local terms energy: -82.482848 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -5.593 tors. eta vs tors. theta energy: -14.882 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: 344 Temperature: 1.200000 Total energy: -158.165701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.165701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.186582 (E_RNA) where: Base-Base interactions energy: -82.331 where: short stacking energy: -54.121 Base-Backbone interact. energy: -0.655 local terms energy: -75.200874 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -11.020 flat angles P-C4'-P energy: -8.402 tors. eta vs tors. theta energy: -16.623 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -145.550420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.550420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.589701 (E_RNA) where: Base-Base interactions energy: -77.398 where: short stacking energy: -34.266 Base-Backbone interact. energy: 0.850 local terms energy: -69.042124 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -7.085 tors. eta vs tors. theta energy: -5.189 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: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -158.334913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.334913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.334913 (E_RNA) where: Base-Base interactions energy: -97.243 where: short stacking energy: -45.743 Base-Backbone interact. energy: -0.422 local terms energy: -60.669179 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -11.627 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -6.563 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: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -135.042494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.042494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.118361 (E_RNA) where: Base-Base interactions energy: -66.554 where: short stacking energy: -29.778 Base-Backbone interact. energy: -0.518 local terms energy: -68.047000 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: 0.320 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -306.815094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.815094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.816943 (E_RNA) where: Base-Base interactions energy: -190.475 where: short stacking energy: -107.751 Base-Backbone interact. energy: -0.008 local terms energy: -116.334295 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -34.623 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: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -286.517395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.517395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.517395 (E_RNA) where: Base-Base interactions energy: -183.224 where: short stacking energy: -99.778 Base-Backbone interact. energy: -0.040 local terms energy: -103.252984 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -28.814 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: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -278.646757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.646757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.705050 (E_RNA) where: Base-Base interactions energy: -177.649 where: short stacking energy: -100.633 Base-Backbone interact. energy: 0.034 local terms energy: -101.090150 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -30.496 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: 345 Temperature: 1.050000 Total energy: -273.460743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.460743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.496754 (E_RNA) where: Base-Base interactions energy: -173.587 where: short stacking energy: -93.328 Base-Backbone interact. energy: -0.022 local terms energy: -99.887185 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -28.146 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: 4 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -259.333587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.333587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.430520 (E_RNA) where: Base-Base interactions energy: -158.517 where: short stacking energy: -90.421 Base-Backbone interact. energy: -0.001 local terms energy: -100.912571 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -21.701 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -195.204254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.204254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.214207 (E_RNA) where: Base-Base interactions energy: -107.913 where: short stacking energy: -57.935 Base-Backbone interact. energy: -0.304 local terms energy: -86.997288 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -13.834 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: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -168.703040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.703040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.924464 (E_RNA) where: Base-Base interactions energy: -96.531 where: short stacking energy: -50.072 Base-Backbone interact. energy: -0.416 local terms energy: -71.977945 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -2.901 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: 8, replica: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -166.524277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.524277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.547631 (E_RNA) where: Base-Base interactions energy: -100.955 where: short stacking energy: -56.943 Base-Backbone interact. energy: 1.935 local terms energy: -67.527495 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -8.298 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: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -153.659739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.659739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.735975 (E_RNA) where: Base-Base interactions energy: -80.172 where: short stacking energy: -40.402 Base-Backbone interact. energy: -0.173 local terms energy: -73.390931 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -6.424 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -146.214727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.214727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.246565 (E_RNA) where: Base-Base interactions energy: -67.112 where: short stacking energy: -38.709 Base-Backbone interact. energy: -0.283 local terms energy: -78.851423 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -5.966 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: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -303.039192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.039192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.243382 (E_RNA) where: Base-Base interactions energy: -198.112 where: short stacking energy: -100.741 Base-Backbone interact. energy: -0.067 local terms energy: -105.064663 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -30.811 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: 2, replica: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -280.755714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.755714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.775493 (E_RNA) where: Base-Base interactions energy: -178.434 where: short stacking energy: -91.811 Base-Backbone interact. energy: -0.004 local terms energy: -102.338191 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -25.030 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: 346 Temperature: 1.000000 Total energy: -260.273623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.273623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.273623 (E_RNA) where: Base-Base interactions energy: -153.911 where: short stacking energy: -80.190 Base-Backbone interact. energy: -0.193 local terms energy: -106.168883 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -14.091 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: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -261.651703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.651703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.695639 (E_RNA) where: Base-Base interactions energy: -161.268 where: short stacking energy: -80.403 Base-Backbone interact. energy: -0.091 local terms energy: -100.337215 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -24.391 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: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -262.398578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.398578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.441828 (E_RNA) where: Base-Base interactions energy: -158.691 where: short stacking energy: -84.047 Base-Backbone interact. energy: -0.093 local terms energy: -103.657621 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -22.918 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: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -177.673291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.673291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.304579 (E_RNA) where: Base-Base interactions energy: -105.019 where: short stacking energy: -57.162 Base-Backbone interact. energy: 0.531 local terms energy: -73.817439 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -3.147 tors. eta vs tors. theta energy: -11.032 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -171.003031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.003031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.051697 (E_RNA) where: Base-Base interactions energy: -94.551 where: short stacking energy: -50.610 Base-Backbone interact. energy: 0.410 local terms energy: -76.911284 where: bonds (distance) C4'-P energy: -11.919 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -11.083 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: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -148.535997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.535997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.666759 (E_RNA) where: Base-Base interactions energy: -82.312 where: short stacking energy: -51.743 Base-Backbone interact. energy: -0.099 local terms energy: -66.255559 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -19.116 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -5.219 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: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -138.578245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.578245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.578245 (E_RNA) where: Base-Base interactions energy: -71.941 where: short stacking energy: -40.762 Base-Backbone interact. energy: -0.648 local terms energy: -65.989173 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -11.480 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -3.846 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: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -135.166408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.166408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.316361 (E_RNA) where: Base-Base interactions energy: -64.805 where: short stacking energy: -46.857 Base-Backbone interact. energy: -0.069 local terms energy: -71.442546 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -15.211 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -6.447 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -303.655123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.655123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.707039 (E_RNA) where: Base-Base interactions energy: -182.496 where: short stacking energy: -106.041 Base-Backbone interact. energy: -0.004 local terms energy: -121.207339 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -31.226 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -283.898534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.898534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.898534 (E_RNA) where: Base-Base interactions energy: -173.677 where: short stacking energy: -96.443 Base-Backbone interact. energy: -0.021 local terms energy: -110.200715 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -27.990 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: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -271.610924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.610924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.623501 (E_RNA) where: Base-Base interactions energy: -169.908 where: short stacking energy: -82.905 Base-Backbone interact. energy: -0.160 local terms energy: -101.555373 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -25.343 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: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -259.115797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.115797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.115797 (E_RNA) where: Base-Base interactions energy: -161.459 where: short stacking energy: -88.998 Base-Backbone interact. energy: -0.093 local terms energy: -97.563211 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -22.704 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: 5, replica: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -256.290883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.290883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.310464 (E_RNA) where: Base-Base interactions energy: -156.979 where: short stacking energy: -86.041 Base-Backbone interact. energy: -0.015 local terms energy: -99.316807 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -27.399 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: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -161.907172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.907172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.939603 (E_RNA) where: Base-Base interactions energy: -79.902 where: short stacking energy: -51.637 Base-Backbone interact. energy: 0.085 local terms energy: -82.121877 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -8.751 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: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -164.995141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.995141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.162083 (E_RNA) where: Base-Base interactions energy: -93.637 where: short stacking energy: -56.842 Base-Backbone interact. energy: -0.059 local terms energy: -71.466332 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -12.220 flat angles C4'-P-C4' energy: -12.330 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -13.274 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: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -136.351192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.351192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.351192 (E_RNA) where: Base-Base interactions energy: -75.821 where: short stacking energy: -44.439 Base-Backbone interact. energy: -0.252 local terms energy: -60.278489 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -12.675 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -4.274 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: 9, replica: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -136.163742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.163742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.167151 (E_RNA) where: Base-Base interactions energy: -76.664 where: short stacking energy: -45.470 Base-Backbone interact. energy: -0.260 local terms energy: -59.243668 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -10.551 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: 2.464 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -110.714821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.714821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.821639 (E_RNA) where: Base-Base interactions energy: -36.379 where: short stacking energy: -27.362 Base-Backbone interact. energy: -0.258 local terms energy: -75.184060 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -3.774 Dist. restrs. and SS energy: 1.107 (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: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -302.375035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.375035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.424384 (E_RNA) where: Base-Base interactions energy: -192.131 where: short stacking energy: -106.455 Base-Backbone interact. energy: 1.133 local terms energy: -111.426804 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -32.042 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: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -275.723170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.723170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.723170 (E_RNA) where: Base-Base interactions energy: -166.064 where: short stacking energy: -90.248 Base-Backbone interact. energy: -0.018 local terms energy: -109.641189 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -25.849 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: 3, replica: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -270.859593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.859593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.859593 (E_RNA) where: Base-Base interactions energy: -173.756 where: short stacking energy: -94.576 Base-Backbone interact. energy: -0.037 local terms energy: -97.066748 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -28.600 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: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -271.803518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.803518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.803518 (E_RNA) where: Base-Base interactions energy: -177.410 where: short stacking energy: -97.673 Base-Backbone interact. energy: -0.166 local terms energy: -94.227388 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -27.758 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: 5, replica: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -250.715388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.715388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.729507 (E_RNA) where: Base-Base interactions energy: -153.619 where: short stacking energy: -79.797 Base-Backbone interact. energy: -0.027 local terms energy: -97.083469 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -22.654 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: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -172.381855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.381855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.381855 (E_RNA) where: Base-Base interactions energy: -96.390 where: short stacking energy: -64.314 Base-Backbone interact. energy: -0.144 local terms energy: -75.847334 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -3.188 tors. eta vs tors. theta energy: -10.212 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: 7, replica: 9 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -162.126159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.126159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.134150 (E_RNA) where: Base-Base interactions energy: -85.085 where: short stacking energy: -57.382 Base-Backbone interact. energy: -0.221 local terms energy: -76.827575 where: bonds (distance) C4'-P energy: -13.822 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -9.873 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: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -148.781405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.781405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.781405 (E_RNA) where: Base-Base interactions energy: -83.956 where: short stacking energy: -44.966 Base-Backbone interact. energy: 0.915 local terms energy: -65.740815 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -4.355 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: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -152.430720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.430720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.452984 (E_RNA) where: Base-Base interactions energy: -79.198 where: short stacking energy: -49.998 Base-Backbone interact. energy: -0.170 local terms energy: -73.085527 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -13.559 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -7.671 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -142.577507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.577507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.626825 (E_RNA) where: Base-Base interactions energy: -77.246 where: short stacking energy: -33.336 Base-Backbone interact. energy: -0.246 local terms energy: -65.134866 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -5.586 tors. eta vs tors. theta energy: -1.859 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: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -307.000453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.000453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.030547 (E_RNA) where: Base-Base interactions energy: -193.042 where: short stacking energy: -106.711 Base-Backbone interact. energy: -0.003 local terms energy: -113.985334 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -33.836 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: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -275.873755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.873755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.873755 (E_RNA) where: Base-Base interactions energy: -175.682 where: short stacking energy: -95.196 Base-Backbone interact. energy: -0.058 local terms energy: -100.133070 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -25.589 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: 3, replica: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -267.474976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.474976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.497503 (E_RNA) where: Base-Base interactions energy: -164.061 where: short stacking energy: -96.933 Base-Backbone interact. energy: -0.002 local terms energy: -103.434962 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -28.783 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -244.668559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.668559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.690939 (E_RNA) where: Base-Base interactions energy: -151.960 where: short stacking energy: -75.674 Base-Backbone interact. energy: -0.135 local terms energy: -92.595599 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -22.837 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: 349 Temperature: 1.100000 Total energy: -254.001880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.001880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.001880 (E_RNA) where: Base-Base interactions energy: -161.911 where: short stacking energy: -76.462 Base-Backbone interact. energy: -0.116 local terms energy: -91.974945 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -12.821 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: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -166.265424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.265424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.277983 (E_RNA) where: Base-Base interactions energy: -88.666 where: short stacking energy: -59.761 Base-Backbone interact. energy: -0.641 local terms energy: -76.970320 where: bonds (distance) C4'-P energy: -13.015 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -14.491 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -158.422864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.422864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.450505 (E_RNA) where: Base-Base interactions energy: -84.303 where: short stacking energy: -53.137 Base-Backbone interact. energy: -0.176 local terms energy: -73.972217 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -9.524 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: 349 Temperature: 1.250000 Total energy: -162.709355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.709355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.709355 (E_RNA) where: Base-Base interactions energy: -87.633 where: short stacking energy: -39.287 Base-Backbone interact. energy: -0.549 local terms energy: -74.527631 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: 3.770 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: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -142.464218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.464218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.563159 (E_RNA) where: Base-Base interactions energy: -73.347 where: short stacking energy: -42.088 Base-Backbone interact. energy: -0.305 local terms energy: -68.911393 where: bonds (distance) C4'-P energy: -10.984 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -4.562 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: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -134.236643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.236643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.378691 (E_RNA) where: Base-Base interactions energy: -68.242 where: short stacking energy: -44.454 Base-Backbone interact. energy: -0.406 local terms energy: -65.730313 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: 0.084 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: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -308.333395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.333395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.400077 (E_RNA) where: Base-Base interactions energy: -192.367 where: short stacking energy: -105.333 Base-Backbone interact. energy: -0.118 local terms energy: -115.914468 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -35.044 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: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -273.476252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.476252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.580034 (E_RNA) where: Base-Base interactions energy: -178.652 where: short stacking energy: -95.939 Base-Backbone interact. energy: -0.064 local terms energy: -94.863957 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -26.766 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: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -262.106862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.106862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.135371 (E_RNA) where: Base-Base interactions energy: -163.267 where: short stacking energy: -93.829 Base-Backbone interact. energy: -0.073 local terms energy: -98.794992 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -27.526 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -263.958260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.958260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.980728 (E_RNA) where: Base-Base interactions energy: -166.916 where: short stacking energy: -88.369 Base-Backbone interact. energy: -0.010 local terms energy: -97.054622 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -23.280 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: 350 Temperature: 1.100000 Total energy: -244.258484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.258484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.258484 (E_RNA) where: Base-Base interactions energy: -152.777 where: short stacking energy: -80.380 Base-Backbone interact. energy: -0.021 local terms energy: -91.460484 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -20.934 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: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -170.638765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.638765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.638765 (E_RNA) where: Base-Base interactions energy: -89.395 where: short stacking energy: -60.055 Base-Backbone interact. energy: -0.498 local terms energy: -80.746058 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -14.276 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -14.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -173.815319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.815319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.006379 (E_RNA) where: Base-Base interactions energy: -94.860 where: short stacking energy: -52.126 Base-Backbone interact. energy: 0.419 local terms energy: -79.565566 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -7.723 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: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -142.435036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.435036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.453580 (E_RNA) where: Base-Base interactions energy: -77.228 where: short stacking energy: -44.800 Base-Backbone interact. energy: 0.378 local terms energy: -65.604111 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -6.237 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -142.576027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.576027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.583853 (E_RNA) where: Base-Base interactions energy: -74.533 where: short stacking energy: -36.556 Base-Backbone interact. energy: -0.091 local terms energy: -67.959262 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -13.166 flat angles P-C4'-P energy: -2.540 tors. eta vs tors. theta energy: -10.789 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: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -139.086242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.086242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.086242 (E_RNA) where: Base-Base interactions energy: -74.030 where: short stacking energy: -42.632 Base-Backbone interact. energy: -0.040 local terms energy: -65.016269 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -11.574 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -8.385 tors. eta vs tors. theta energy: -5.536 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: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -298.281112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.281112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.281112 (E_RNA) where: Base-Base interactions energy: -184.353 where: short stacking energy: -99.115 Base-Backbone interact. energy: -0.049 local terms energy: -113.879180 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -31.505 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: 3 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -272.645595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.645595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.742121 (E_RNA) where: Base-Base interactions energy: -161.264 where: short stacking energy: -85.855 Base-Backbone interact. energy: -0.044 local terms energy: -111.434486 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -26.463 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: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -260.142729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.142729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.388775 (E_RNA) where: Base-Base interactions energy: -161.884 where: short stacking energy: -89.109 Base-Backbone interact. energy: -0.299 local terms energy: -98.206095 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -22.125 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: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -274.757614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.757614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.757614 (E_RNA) where: Base-Base interactions energy: -173.048 where: short stacking energy: -92.169 Base-Backbone interact. energy: -0.332 local terms energy: -101.377579 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -31.018 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: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -278.217326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.217326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.242066 (E_RNA) where: Base-Base interactions energy: -177.842 where: short stacking energy: -96.658 Base-Backbone interact. energy: -0.075 local terms energy: -100.326000 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -27.827 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: 351 Temperature: 1.150000 Total energy: -176.565240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.565240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.583750 (E_RNA) where: Base-Base interactions energy: -98.898 where: short stacking energy: -55.589 Base-Backbone interact. energy: -0.330 local terms energy: -77.355852 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -9.092 tors. eta vs tors. theta energy: -8.032 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: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -143.678528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.678528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.678528 (E_RNA) where: Base-Base interactions energy: -70.455 where: short stacking energy: -46.536 Base-Backbone interact. energy: 0.500 local terms energy: -73.723369 where: bonds (distance) C4'-P energy: -13.265 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -5.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -152.354617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.354617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.373841 (E_RNA) where: Base-Base interactions energy: -84.865 where: short stacking energy: -57.251 Base-Backbone interact. energy: -0.461 local terms energy: -67.048452 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -12.076 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -5.340 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: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -153.475806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.475806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.528969 (E_RNA) where: Base-Base interactions energy: -73.681 where: short stacking energy: -43.254 Base-Backbone interact. energy: -0.156 local terms energy: -79.691963 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -8.174 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: 351 Temperature: 1.350000 Total energy: -135.234788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.234788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.351817 (E_RNA) where: Base-Base interactions energy: -65.374 where: short stacking energy: -40.456 Base-Backbone interact. energy: -0.528 local terms energy: -69.449963 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: 0.195 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -271.489569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.489569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.545101 (E_RNA) where: Base-Base interactions energy: -161.439 where: short stacking energy: -88.368 Base-Backbone interact. energy: -0.048 local terms energy: -110.057739 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -27.378 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: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -289.345975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.345975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.351293 (E_RNA) where: Base-Base interactions energy: -192.838 where: short stacking energy: -103.350 Base-Backbone interact. energy: -0.106 local terms energy: -96.406831 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -29.117 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -262.941163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.941163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.956508 (E_RNA) where: Base-Base interactions energy: -162.166 where: short stacking energy: -90.734 Base-Backbone interact. energy: -0.107 local terms energy: -100.683022 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -21.750 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: 352 Temperature: 1.050000 Total energy: -286.934416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.934416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.076262 (E_RNA) where: Base-Base interactions energy: -180.732 where: short stacking energy: -100.336 Base-Backbone interact. energy: -0.036 local terms energy: -106.308277 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -30.030 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -268.101427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.101427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.125894 (E_RNA) where: Base-Base interactions energy: -172.238 where: short stacking energy: -99.385 Base-Backbone interact. energy: -0.005 local terms energy: -95.882889 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -26.982 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: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -181.780560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.780560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.858434 (E_RNA) where: Base-Base interactions energy: -106.802 where: short stacking energy: -66.205 Base-Backbone interact. energy: -0.152 local terms energy: -74.904307 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -10.823 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: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -177.855880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.855880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.897059 (E_RNA) where: Base-Base interactions energy: -107.706 where: short stacking energy: -51.848 Base-Backbone interact. energy: 0.063 local terms energy: -70.253969 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -13.436 flat angles P-C4'-P energy: -6.226 tors. eta vs tors. theta energy: -4.101 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: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -141.564415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.564415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.747086 (E_RNA) where: Base-Base interactions energy: -65.614 where: short stacking energy: -38.032 Base-Backbone interact. energy: -0.178 local terms energy: -75.955448 where: bonds (distance) C4'-P energy: -12.969 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -7.568 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -131.082588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.082588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.108869 (E_RNA) where: Base-Base interactions energy: -67.495 where: short stacking energy: -27.013 Base-Backbone interact. energy: -0.398 local terms energy: -63.215989 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: 2.685 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: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -137.167519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.167519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.174774 (E_RNA) where: Base-Base interactions energy: -73.260 where: short stacking energy: -45.942 Base-Backbone interact. energy: 0.172 local terms energy: -64.086901 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -15.886 flat angles C4'-P-C4' energy: -15.077 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -0.624 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: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -280.437860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.437860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.468428 (E_RNA) where: Base-Base interactions energy: -174.191 where: short stacking energy: -94.764 Base-Backbone interact. energy: 0.966 local terms energy: -107.243292 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -25.190 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: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -277.353280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.353280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.700302 (E_RNA) where: Base-Base interactions energy: -168.333 where: short stacking energy: -94.563 Base-Backbone interact. energy: -0.124 local terms energy: -109.242753 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -28.593 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -298.414193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.414193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.498675 (E_RNA) where: Base-Base interactions energy: -193.941 where: short stacking energy: -105.426 Base-Backbone interact. energy: -0.015 local terms energy: -104.542559 where: bonds (distance) C4'-P energy: -13.342 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -32.426 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -256.426357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.426357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.488785 (E_RNA) where: Base-Base interactions energy: -161.109 where: short stacking energy: -77.399 Base-Backbone interact. energy: -0.189 local terms energy: -95.190230 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -21.772 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: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -263.531810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.531810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.531810 (E_RNA) where: Base-Base interactions energy: -161.756 where: short stacking energy: -84.974 Base-Backbone interact. energy: 0.602 local terms energy: -102.377405 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -24.397 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: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -185.623257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.623257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.713393 (E_RNA) where: Base-Base interactions energy: -112.001 where: short stacking energy: -71.187 Base-Backbone interact. energy: 1.399 local terms energy: -75.111434 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -16.767 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -15.181 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: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -149.796503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.796503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.796503 (E_RNA) where: Base-Base interactions energy: -69.757 where: short stacking energy: -43.182 Base-Backbone interact. energy: -0.384 local terms energy: -79.655352 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -7.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -136.898686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.898686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.898686 (E_RNA) where: Base-Base interactions energy: -71.312 where: short stacking energy: -41.053 Base-Backbone interact. energy: -0.234 local terms energy: -65.352631 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -2.095 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: 9, replica: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -141.875967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.875967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.033572 (E_RNA) where: Base-Base interactions energy: -72.348 where: short stacking energy: -47.462 Base-Backbone interact. energy: -0.311 local terms energy: -69.374823 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -13.337 flat angles C4'-P-C4' energy: -16.771 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -4.961 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: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -153.312567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.312567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.329552 (E_RNA) where: Base-Base interactions energy: -78.670 where: short stacking energy: -39.423 Base-Backbone interact. energy: -0.081 local terms energy: -74.578774 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -7.684 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: 354 Temperature: 0.900000 Total energy: -287.122954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.122954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.196983 (E_RNA) where: Base-Base interactions energy: -185.242 where: short stacking energy: -103.164 Base-Backbone interact. energy: -0.023 local terms energy: -101.931483 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -28.308 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: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -276.868518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.868518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.868518 (E_RNA) where: Base-Base interactions energy: -175.087 where: short stacking energy: -90.150 Base-Backbone interact. energy: -0.044 local terms energy: -101.737677 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -25.840 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -301.485374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.485374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.485374 (E_RNA) where: Base-Base interactions energy: -186.591 where: short stacking energy: -100.315 Base-Backbone interact. energy: -0.225 local terms energy: -114.669828 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -30.988 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: 4, replica: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -264.770252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.770252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.834748 (E_RNA) where: Base-Base interactions energy: -161.310 where: short stacking energy: -87.121 Base-Backbone interact. energy: 0.322 local terms energy: -103.846973 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -24.645 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -191.576352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.576352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.595427 (E_RNA) where: Base-Base interactions energy: -113.560 where: short stacking energy: -47.068 Base-Backbone interact. energy: 0.072 local terms energy: -78.107283 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -6.879 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: 354 Temperature: 1.150000 Total energy: -240.373814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.373814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.379757 (E_RNA) where: Base-Base interactions energy: -149.862 where: short stacking energy: -76.662 Base-Backbone interact. energy: -0.152 local terms energy: -90.366518 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -20.497 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: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -159.875897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.875897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.875897 (E_RNA) where: Base-Base interactions energy: -84.988 where: short stacking energy: -52.211 Base-Backbone interact. energy: 0.410 local terms energy: -75.297654 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -6.944 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: 8, replica: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -159.716401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.716401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.716401 (E_RNA) where: Base-Base interactions energy: -94.258 where: short stacking energy: -42.518 Base-Backbone interact. energy: -1.054 local terms energy: -64.404760 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -15.457 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -5.158 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: 9, replica: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -141.629817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.629817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.685529 (E_RNA) where: Base-Base interactions energy: -71.371 where: short stacking energy: -40.436 Base-Backbone interact. energy: 0.297 local terms energy: -70.611487 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -8.064 tors. eta vs tors. theta energy: -3.829 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: 354 Temperature: 1.350000 Total energy: -127.535120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.535120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.535120 (E_RNA) where: Base-Base interactions energy: -66.854 where: short stacking energy: -40.175 Base-Backbone interact. energy: -0.415 local terms energy: -60.266192 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -12.370 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -3.747 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: 1, replica: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -301.579572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.579572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.697849 (E_RNA) where: Base-Base interactions energy: -192.153 where: short stacking energy: -102.043 Base-Backbone interact. energy: -0.313 local terms energy: -109.231979 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -33.403 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -282.641732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.641732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.641732 (E_RNA) where: Base-Base interactions energy: -175.473 where: short stacking energy: -105.036 Base-Backbone interact. energy: -0.030 local terms energy: -107.138830 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -31.391 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -260.402144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.402144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.402144 (E_RNA) where: Base-Base interactions energy: -161.226 where: short stacking energy: -83.602 Base-Backbone interact. energy: -0.133 local terms energy: -99.043511 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -19.072 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: 4, replica: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -262.858755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.858755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.981654 (E_RNA) where: Base-Base interactions energy: -165.280 where: short stacking energy: -85.341 Base-Backbone interact. energy: -0.104 local terms energy: -97.597823 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -28.735 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -203.687115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.687115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.687115 (E_RNA) where: Base-Base interactions energy: -114.204 where: short stacking energy: -63.249 Base-Backbone interact. energy: -0.140 local terms energy: -89.342618 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -18.939 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: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -246.936738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.936738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.956409 (E_RNA) where: Base-Base interactions energy: -155.958 where: short stacking energy: -84.103 Base-Backbone interact. energy: -0.307 local terms energy: -90.691192 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -7.591 tors. eta vs tors. theta energy: -25.334 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: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -183.902796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.902796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.902796 (E_RNA) where: Base-Base interactions energy: -98.929 where: short stacking energy: -59.326 Base-Backbone interact. energy: -0.164 local terms energy: -84.810003 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -12.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -199.579004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.579004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.579004 (E_RNA) where: Base-Base interactions energy: -118.475 where: short stacking energy: -60.866 Base-Backbone interact. energy: 0.720 local terms energy: -81.824306 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -5.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -139.597276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.597276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.597276 (E_RNA) where: Base-Base interactions energy: -67.929 where: short stacking energy: -34.861 Base-Backbone interact. energy: -0.199 local terms energy: -71.468994 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -14.976 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -7.439 Dist. restrs. and SS energy: 0.000 (S_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: 355 Temperature: 1.350000 Total energy: -110.214633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.214633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.597371 (E_RNA) where: Base-Base interactions energy: -40.328 where: short stacking energy: -31.129 Base-Backbone interact. energy: -0.203 local terms energy: -71.066385 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -3.499 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -291.109595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.109595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.114862 (E_RNA) where: Base-Base interactions energy: -185.918 where: short stacking energy: -96.504 Base-Backbone interact. energy: -0.096 local terms energy: -105.101021 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -25.911 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -274.453520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.453520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.453520 (E_RNA) where: Base-Base interactions energy: -163.421 where: short stacking energy: -87.519 Base-Backbone interact. energy: -0.299 local terms energy: -110.733352 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -30.125 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: 3, replica: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -280.029744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.029744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.068052 (E_RNA) where: Base-Base interactions energy: -178.876 where: short stacking energy: -99.488 Base-Backbone interact. energy: -0.016 local terms energy: -101.175740 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -24.697 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: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -259.243138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.243138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.243138 (E_RNA) where: Base-Base interactions energy: -159.856 where: short stacking energy: -79.632 Base-Backbone interact. energy: -0.514 local terms energy: -98.873005 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -26.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -255.759265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.759265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.775727 (E_RNA) where: Base-Base interactions energy: -163.278 where: short stacking energy: -84.981 Base-Backbone interact. energy: -0.243 local terms energy: -92.254876 where: bonds (distance) C4'-P energy: -11.500 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -24.064 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: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -249.521388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.521388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.736707 (E_RNA) where: Base-Base interactions energy: -152.452 where: short stacking energy: -75.359 Base-Backbone interact. energy: -0.553 local terms energy: -96.731879 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -19.805 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: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -158.188619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.188619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.326541 (E_RNA) where: Base-Base interactions energy: -86.047 where: short stacking energy: -49.124 Base-Backbone interact. energy: -0.188 local terms energy: -72.091011 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -10.579 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -5.815 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -154.398983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.398983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.453156 (E_RNA) where: Base-Base interactions energy: -79.393 where: short stacking energy: -50.521 Base-Backbone interact. energy: -0.251 local terms energy: -74.808407 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -11.118 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: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -149.557847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.557847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.923026 (E_RNA) where: Base-Base interactions energy: -76.881 where: short stacking energy: -60.311 Base-Backbone interact. energy: -0.909 local terms energy: -72.133627 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -7.516 tors. eta vs tors. theta energy: -10.784 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: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -176.647075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.647075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.785564 (E_RNA) where: Base-Base interactions energy: -115.221 where: short stacking energy: -56.725 Base-Backbone interact. energy: -0.927 local terms energy: -60.637516 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -5.290 tors. eta vs tors. theta energy: -9.273 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: 357 Temperature: 0.900000 Total energy: -289.611197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.611197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.615726 (E_RNA) where: Base-Base interactions energy: -178.694 where: short stacking energy: -104.179 Base-Backbone interact. energy: -0.032 local terms energy: -110.890141 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -31.750 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -275.632904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.632904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.643681 (E_RNA) where: Base-Base interactions energy: -172.156 where: short stacking energy: -92.963 Base-Backbone interact. energy: -0.028 local terms energy: -103.458798 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -27.452 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -268.298621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.298621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.411629 (E_RNA) where: Base-Base interactions energy: -166.130 where: short stacking energy: -82.497 Base-Backbone interact. energy: -0.172 local terms energy: -102.109759 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -23.830 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: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -267.209408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.209408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.414554 (E_RNA) where: Base-Base interactions energy: -162.598 where: short stacking energy: -89.568 Base-Backbone interact. energy: -0.708 local terms energy: -104.108065 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -29.071 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: 5, replica: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -276.432811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.432811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.509667 (E_RNA) where: Base-Base interactions energy: -175.192 where: short stacking energy: -91.717 Base-Backbone interact. energy: -0.105 local terms energy: -101.213029 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -24.782 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -244.126091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.126091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.263564 (E_RNA) where: Base-Base interactions energy: -146.511 where: short stacking energy: -79.707 Base-Backbone interact. energy: -0.075 local terms energy: -97.677581 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -23.449 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: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -168.801544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.801544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.801544 (E_RNA) where: Base-Base interactions energy: -91.185 where: short stacking energy: -44.181 Base-Backbone interact. energy: 0.021 local terms energy: -77.637486 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -11.967 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -8.398 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: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -161.023862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.023862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.066997 (E_RNA) where: Base-Base interactions energy: -86.825 where: short stacking energy: -52.850 Base-Backbone interact. energy: -0.520 local terms energy: -73.722019 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -8.642 tors. eta vs tors. theta energy: -13.654 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -150.289774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.289774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.483081 (E_RNA) where: Base-Base interactions energy: -74.738 where: short stacking energy: -31.300 Base-Backbone interact. energy: 0.880 local terms energy: -76.624636 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -6.709 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: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -132.686731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.686731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.761176 (E_RNA) where: Base-Base interactions energy: -62.770 where: short stacking energy: -33.962 Base-Backbone interact. energy: -0.250 local terms energy: -69.740760 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -8.056 tors. eta vs tors. theta energy: 0.677 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: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -293.490044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.490044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.490044 (E_RNA) where: Base-Base interactions energy: -181.203 where: short stacking energy: -101.684 Base-Backbone interact. energy: -0.044 local terms energy: -112.243294 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -30.030 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: 2, replica: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -283.169262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.169262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.169262 (E_RNA) where: Base-Base interactions energy: -173.816 where: short stacking energy: -93.666 Base-Backbone interact. energy: -0.040 local terms energy: -109.313246 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -27.196 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: 3, replica: 5 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -265.453420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.453420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.458332 (E_RNA) where: Base-Base interactions energy: -165.440 where: short stacking energy: -86.206 Base-Backbone interact. energy: -0.034 local terms energy: -99.984410 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -24.470 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: 358 Temperature: 1.050000 Total energy: -262.384642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.384642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.415748 (E_RNA) where: Base-Base interactions energy: -160.699 where: short stacking energy: -89.677 Base-Backbone interact. energy: -0.027 local terms energy: -101.689752 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -14.946 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -25.108 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: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -274.931353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.931353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.931353 (E_RNA) where: Base-Base interactions energy: -165.994 where: short stacking energy: -93.160 Base-Backbone interact. energy: -0.007 local terms energy: -108.930441 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -27.781 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: 6, replica: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -243.862386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.862386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.862386 (E_RNA) where: Base-Base interactions energy: -151.768 where: short stacking energy: -79.887 Base-Backbone interact. energy: -0.044 local terms energy: -92.049954 where: bonds (distance) C4'-P energy: -11.475 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -24.703 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: 7, replica: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -177.242066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.242066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.259802 (E_RNA) where: Base-Base interactions energy: -96.543 where: short stacking energy: -54.224 Base-Backbone interact. energy: 1.629 local terms energy: -82.345801 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -12.769 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: 358 Temperature: 1.250000 Total energy: -155.837417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.837417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.837417 (E_RNA) where: Base-Base interactions energy: -76.278 where: short stacking energy: -32.649 Base-Backbone interact. energy: -0.016 local terms energy: -79.543869 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -6.468 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: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -141.859075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.859075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.859075 (E_RNA) where: Base-Base interactions energy: -79.527 where: short stacking energy: -40.330 Base-Backbone interact. energy: -0.035 local terms energy: -62.296160 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -3.574 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: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -138.667101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.667101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.682754 (E_RNA) where: Base-Base interactions energy: -70.320 where: short stacking energy: -38.907 Base-Backbone interact. energy: -0.267 local terms energy: -68.095571 where: bonds (distance) C4'-P energy: -11.222 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -7.132 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: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -301.013741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.013741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.070257 (E_RNA) where: Base-Base interactions energy: -187.955 where: short stacking energy: -107.051 Base-Backbone interact. energy: 0.425 local terms energy: -113.540804 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -32.910 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: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -284.415157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.415157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.415157 (E_RNA) where: Base-Base interactions energy: -178.677 where: short stacking energy: -95.167 Base-Backbone interact. energy: -0.197 local terms energy: -105.541246 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -28.713 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: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -280.284534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.284534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.284534 (E_RNA) where: Base-Base interactions energy: -174.219 where: short stacking energy: -91.983 Base-Backbone interact. energy: -0.440 local terms energy: -105.625882 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -27.288 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: 4, replica: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -282.085297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.085297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.134023 (E_RNA) where: Base-Base interactions energy: -173.963 where: short stacking energy: -93.241 Base-Backbone interact. energy: -0.002 local terms energy: -108.169677 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -27.931 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: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -263.542957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.542957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.658002 (E_RNA) where: Base-Base interactions energy: -157.854 where: short stacking energy: -83.276 Base-Backbone interact. energy: -0.003 local terms energy: -105.801096 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -25.049 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: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -228.936112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.936112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.936112 (E_RNA) where: Base-Base interactions energy: -136.098 where: short stacking energy: -67.793 Base-Backbone interact. energy: -0.094 local terms energy: -92.744196 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -17.514 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: 7, replica: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -184.738746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.738746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.850378 (E_RNA) where: Base-Base interactions energy: -105.621 where: short stacking energy: -60.938 Base-Backbone interact. energy: 0.826 local terms energy: -80.056089 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -14.731 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: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -147.424264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.424264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.540308 (E_RNA) where: Base-Base interactions energy: -72.527 where: short stacking energy: -47.396 Base-Backbone interact. energy: -0.192 local terms energy: -74.820430 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -8.642 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: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -160.437175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.437175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.470156 (E_RNA) where: Base-Base interactions energy: -85.208 where: short stacking energy: -40.102 Base-Backbone interact. energy: -0.724 local terms energy: -74.538759 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -8.700 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: 359 Temperature: 1.350000 Total energy: -129.260339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.260339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.260339 (E_RNA) where: Base-Base interactions energy: -67.277 where: short stacking energy: -36.370 Base-Backbone interact. energy: -0.248 local terms energy: -61.735196 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -6.980 tors. eta vs tors. theta energy: -1.984 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: 1, replica: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -299.443639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.443639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.533128 (E_RNA) where: Base-Base interactions energy: -186.981 where: short stacking energy: -110.739 Base-Backbone interact. energy: -0.016 local terms energy: -112.535837 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -34.172 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -301.656501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.656501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.656501 (E_RNA) where: Base-Base interactions energy: -194.811 where: short stacking energy: -109.909 Base-Backbone interact. energy: -0.086 local terms energy: -106.759754 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -31.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -274.759586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.759586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.759586 (E_RNA) where: Base-Base interactions energy: -164.695 where: short stacking energy: -89.100 Base-Backbone interact. energy: -0.027 local terms energy: -110.037594 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -26.758 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: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -284.538560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.538560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.549447 (E_RNA) where: Base-Base interactions energy: -177.038 where: short stacking energy: -95.182 Base-Backbone interact. energy: -0.034 local terms energy: -107.477498 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -27.701 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -226.597114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.597114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.597114 (E_RNA) where: Base-Base interactions energy: -137.774 where: short stacking energy: -62.187 Base-Backbone interact. energy: -0.412 local terms energy: -88.411404 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -14.750 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: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -254.138436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.138436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.175916 (E_RNA) where: Base-Base interactions energy: -159.899 where: short stacking energy: -90.914 Base-Backbone interact. energy: -0.011 local terms energy: -94.266652 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -25.562 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -162.453028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.453028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.538368 (E_RNA) where: Base-Base interactions energy: -80.468 where: short stacking energy: -50.770 Base-Backbone interact. energy: -0.182 local terms energy: -81.888041 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -8.427 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -147.370540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.370540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.373175 (E_RNA) where: Base-Base interactions energy: -69.654 where: short stacking energy: -43.014 Base-Backbone interact. energy: 0.633 local terms energy: -78.352487 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -7.976 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: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -151.243724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.243724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.364565 (E_RNA) where: Base-Base interactions energy: -81.392 where: short stacking energy: -50.414 Base-Backbone interact. energy: 0.509 local terms energy: -70.481232 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -10.165 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -134.257047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.257047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.270644 (E_RNA) where: Base-Base interactions energy: -70.485 where: short stacking energy: -39.612 Base-Backbone interact. energy: -0.785 local terms energy: -63.000096 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -13.503 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -2.779 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: 361 Temperature: 0.900000 Total energy: -304.228882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.228882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.291853 (E_RNA) where: Base-Base interactions energy: -188.306 where: short stacking energy: -102.940 Base-Backbone interact. energy: -0.001 local terms energy: -115.985177 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -33.401 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: 361 Temperature: 0.950000 Total energy: -283.226348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.226348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.226348 (E_RNA) where: Base-Base interactions energy: -173.121 where: short stacking energy: -92.850 Base-Backbone interact. energy: -0.093 local terms energy: -110.012052 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -17.947 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: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -285.233161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.233161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.242939 (E_RNA) where: Base-Base interactions energy: -172.570 where: short stacking energy: -96.122 Base-Backbone interact. energy: -0.103 local terms energy: -112.569922 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -30.669 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: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -269.810100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.810100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.899099 (E_RNA) where: Base-Base interactions energy: -160.294 where: short stacking energy: -85.364 Base-Backbone interact. energy: -0.085 local terms energy: -109.520337 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -24.565 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -224.322494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.322494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.581477 (E_RNA) where: Base-Base interactions energy: -137.021 where: short stacking energy: -69.922 Base-Backbone interact. energy: -0.534 local terms energy: -87.027223 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -19.122 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: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -227.192194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.192194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.265800 (E_RNA) where: Base-Base interactions energy: -144.997 where: short stacking energy: -76.885 Base-Backbone interact. energy: -0.085 local terms energy: -82.183100 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -19.928 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: 361 Temperature: 1.200000 Total energy: -163.620832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.620832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.629630 (E_RNA) where: Base-Base interactions energy: -82.063 where: short stacking energy: -49.363 Base-Backbone interact. energy: -0.434 local terms energy: -81.132430 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -15.131 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: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -145.267568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.267568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.339870 (E_RNA) where: Base-Base interactions energy: -64.332 where: short stacking energy: -36.400 Base-Backbone interact. energy: 0.624 local terms energy: -81.631231 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -3.263 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: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -146.888656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.888656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.015097 (E_RNA) where: Base-Base interactions energy: -69.511 where: short stacking energy: -38.018 Base-Backbone interact. energy: -0.523 local terms energy: -76.980532 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -7.104 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: 361 Temperature: 1.350000 Total energy: -133.788731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.788731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.122368 (E_RNA) where: Base-Base interactions energy: -63.238 where: short stacking energy: -33.841 Base-Backbone interact. energy: -0.046 local terms energy: -70.837898 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -3.980 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: 1, replica: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -290.102833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.102833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.102833 (E_RNA) where: Base-Base interactions energy: -182.129 where: short stacking energy: -102.329 Base-Backbone interact. energy: -0.009 local terms energy: -107.964247 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -29.785 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: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -284.418003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.418003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.487231 (E_RNA) where: Base-Base interactions energy: -179.695 where: short stacking energy: -99.419 Base-Backbone interact. energy: -0.152 local terms energy: -104.640278 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -27.586 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: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -286.115561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.115561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.121855 (E_RNA) where: Base-Base interactions energy: -178.076 where: short stacking energy: -97.532 Base-Backbone interact. energy: -0.021 local terms energy: -108.023919 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -30.315 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -270.024630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.024630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.024630 (E_RNA) where: Base-Base interactions energy: -167.115 where: short stacking energy: -91.527 Base-Backbone interact. energy: -0.064 local terms energy: -102.846048 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -26.629 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: 5, replica: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -249.655321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.655321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.655321 (E_RNA) where: Base-Base interactions energy: -152.278 where: short stacking energy: -75.871 Base-Backbone interact. energy: -0.260 local terms energy: -97.117283 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -24.707 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: 6, replica: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -221.580589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.580589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.746989 (E_RNA) where: Base-Base interactions energy: -139.423 where: short stacking energy: -75.259 Base-Backbone interact. energy: -0.071 local terms energy: -82.253350 where: bonds (distance) C4'-P energy: -7.225 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -22.339 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: 7, replica: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -147.223403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.223403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.327171 (E_RNA) where: Base-Base interactions energy: -73.548 where: short stacking energy: -42.848 Base-Backbone interact. energy: -0.331 local terms energy: -73.448875 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -5.043 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: 8, replica: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -141.894461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.894461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.047785 (E_RNA) where: Base-Base interactions energy: -76.733 where: short stacking energy: -39.786 Base-Backbone interact. energy: -0.272 local terms energy: -65.042184 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -4.359 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: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -139.486082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.486082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.544385 (E_RNA) where: Base-Base interactions energy: -66.379 where: short stacking energy: -39.867 Base-Backbone interact. energy: -0.115 local terms energy: -73.049815 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -7.750 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -138.715338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.715338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.715338 (E_RNA) where: Base-Base interactions energy: -71.544 where: short stacking energy: -36.919 Base-Backbone interact. energy: -0.453 local terms energy: -66.719057 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -14.463 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -2.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -290.110091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.110091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.110363 (E_RNA) where: Base-Base interactions energy: -180.102 where: short stacking energy: -103.209 Base-Backbone interact. energy: -0.062 local terms energy: -109.946732 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -28.184 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: 2, replica: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -284.473605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.473605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.473605 (E_RNA) where: Base-Base interactions energy: -185.742 where: short stacking energy: -95.998 Base-Backbone interact. energy: -0.064 local terms energy: -98.667369 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -27.653 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: 3, replica: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -281.639666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.639666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.639666 (E_RNA) where: Base-Base interactions energy: -174.137 where: short stacking energy: -96.423 Base-Backbone interact. energy: -0.004 local terms energy: -107.499007 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -26.272 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: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -258.158098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.158098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.158098 (E_RNA) where: Base-Base interactions energy: -159.858 where: short stacking energy: -79.733 Base-Backbone interact. energy: -0.213 local terms energy: -98.086388 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -22.302 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: 5, replica: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -251.527988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.527988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.527988 (E_RNA) where: Base-Base interactions energy: -154.224 where: short stacking energy: -87.303 Base-Backbone interact. energy: 0.301 local terms energy: -97.605457 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -25.294 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: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -242.356255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.356255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.356255 (E_RNA) where: Base-Base interactions energy: -153.732 where: short stacking energy: -60.960 Base-Backbone interact. energy: -0.895 local terms energy: -87.729103 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -20.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -155.201413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.201413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.201413 (E_RNA) where: Base-Base interactions energy: -81.161 where: short stacking energy: -49.179 Base-Backbone interact. energy: -0.165 local terms energy: -73.875847 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -6.153 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: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -166.185647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.185647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.238443 (E_RNA) where: Base-Base interactions energy: -86.408 where: short stacking energy: -48.394 Base-Backbone interact. energy: -0.894 local terms energy: -78.936100 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -3.250 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: 363 Temperature: 1.300000 Total energy: -149.174807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.174807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.174807 (E_RNA) where: Base-Base interactions energy: -82.204 where: short stacking energy: -41.102 Base-Backbone interact. energy: -0.141 local terms energy: -66.829417 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -11.485 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -1.554 Dist. restrs. and SS energy: 0.000 (S_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: 363 Temperature: 1.350000 Total energy: -125.584133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.584133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.604539 (E_RNA) where: Base-Base interactions energy: -62.666 where: short stacking energy: -43.818 Base-Backbone interact. energy: -0.558 local terms energy: -62.380748 where: bonds (distance) C4'-P energy: -12.121 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -0.128 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -309.616968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.616968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.702376 (E_RNA) where: Base-Base interactions energy: -199.266 where: short stacking energy: -107.617 Base-Backbone interact. energy: -0.088 local terms energy: -110.348055 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -27.962 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -285.593020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.593020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.593020 (E_RNA) where: Base-Base interactions energy: -172.765 where: short stacking energy: -98.613 Base-Backbone interact. energy: 0.621 local terms energy: -113.448994 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -19.977 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: 3, replica: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -271.331513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.331513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.331862 (E_RNA) where: Base-Base interactions energy: -162.602 where: short stacking energy: -90.406 Base-Backbone interact. energy: -0.837 local terms energy: -107.892692 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -27.996 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: 4 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -270.223828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.223828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.310000 (E_RNA) where: Base-Base interactions energy: -169.437 where: short stacking energy: -92.620 Base-Backbone interact. energy: -0.040 local terms energy: -100.832687 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -26.222 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -269.198879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.198879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.198879 (E_RNA) where: Base-Base interactions energy: -166.116 where: short stacking energy: -87.289 Base-Backbone interact. energy: -0.144 local terms energy: -102.938938 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -25.284 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: 6, replica: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -244.439613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.439613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.439613 (E_RNA) where: Base-Base interactions energy: -149.953 where: short stacking energy: -76.984 Base-Backbone interact. energy: -0.165 local terms energy: -94.322112 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -20.754 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: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -155.315828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.315828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.365452 (E_RNA) where: Base-Base interactions energy: -81.101 where: short stacking energy: -44.485 Base-Backbone interact. energy: 1.305 local terms energy: -75.569619 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -14.132 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -5.013 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -153.740149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.740149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.770909 (E_RNA) where: Base-Base interactions energy: -80.848 where: short stacking energy: -41.205 Base-Backbone interact. energy: -0.358 local terms energy: -72.564974 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -3.918 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: 364 Temperature: 1.300000 Total energy: -162.832446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.832446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.832989 (E_RNA) where: Base-Base interactions energy: -90.269 where: short stacking energy: -51.029 Base-Backbone interact. energy: -0.840 local terms energy: -71.723912 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -14.211 flat angles C4'-P-C4' energy: -15.640 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -6.643 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: 364 Temperature: 1.350000 Total energy: -127.335917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.335917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.411515 (E_RNA) where: Base-Base interactions energy: -59.232 where: short stacking energy: -35.814 Base-Backbone interact. energy: -0.006 local terms energy: -68.173440 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -4.142 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -309.071777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.071777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.071777 (E_RNA) where: Base-Base interactions energy: -195.883 where: short stacking energy: -113.443 Base-Backbone interact. energy: -0.327 local terms energy: -112.861882 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -34.402 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: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -273.709171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.709171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.709171 (E_RNA) where: Base-Base interactions energy: -168.065 where: short stacking energy: -86.215 Base-Backbone interact. energy: -0.099 local terms energy: -105.545248 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -24.404 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: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -276.145813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.145813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.147017 (E_RNA) where: Base-Base interactions energy: -173.144 where: short stacking energy: -100.654 Base-Backbone interact. energy: -0.274 local terms energy: -102.728444 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -30.976 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -281.330423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.330423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.420263 (E_RNA) where: Base-Base interactions energy: -176.935 where: short stacking energy: -105.471 Base-Backbone interact. energy: -0.078 local terms energy: -104.406858 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -26.589 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: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -241.985530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.985530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.991207 (E_RNA) where: Base-Base interactions energy: -151.417 where: short stacking energy: -80.761 Base-Backbone interact. energy: -0.109 local terms energy: -90.465303 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -25.665 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: 365 Temperature: 1.150000 Total energy: -252.574671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.574671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.582553 (E_RNA) where: Base-Base interactions energy: -155.222 where: short stacking energy: -81.303 Base-Backbone interact. energy: -0.727 local terms energy: -96.633791 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -25.350 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: 365 Temperature: 1.200000 Total energy: -163.559139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.559139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.559139 (E_RNA) where: Base-Base interactions energy: -93.693 where: short stacking energy: -58.589 Base-Backbone interact. energy: -0.123 local terms energy: -69.743334 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -12.715 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -8.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -157.049121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.049121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.049917 (E_RNA) where: Base-Base interactions energy: -86.808 where: short stacking energy: -51.988 Base-Backbone interact. energy: -0.174 local terms energy: -70.067221 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -14.897 flat angles C4'-P-C4' energy: -14.748 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -10.118 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: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -152.735196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.735196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.735196 (E_RNA) where: Base-Base interactions energy: -84.335 where: short stacking energy: -40.143 Base-Backbone interact. energy: -0.189 local terms energy: -68.210794 where: bonds (distance) C4'-P energy: -10.945 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -10.140 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: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -136.699610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.699610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.699610 (E_RNA) where: Base-Base interactions energy: -72.614 where: short stacking energy: -42.816 Base-Backbone interact. energy: 0.323 local terms energy: -64.408642 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -12.732 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -3.809 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: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -304.564306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.564306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.564306 (E_RNA) where: Base-Base interactions energy: -193.437 where: short stacking energy: -103.020 Base-Backbone interact. energy: -0.004 local terms energy: -111.123720 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -31.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -296.036002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.036002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.036002 (E_RNA) where: Base-Base interactions energy: -180.700 where: short stacking energy: -109.371 Base-Backbone interact. energy: -0.011 local terms energy: -115.325262 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -32.224 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: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -289.828115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.828115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.839791 (E_RNA) where: Base-Base interactions energy: -182.661 where: short stacking energy: -102.893 Base-Backbone interact. energy: -0.114 local terms energy: -107.065008 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -31.297 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: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -259.941704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.941704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.941704 (E_RNA) where: Base-Base interactions energy: -160.560 where: short stacking energy: -87.225 Base-Backbone interact. energy: -0.121 local terms energy: -99.260535 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -21.137 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: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -258.093801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.093801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.093801 (E_RNA) where: Base-Base interactions energy: -164.473 where: short stacking energy: -89.338 Base-Backbone interact. energy: 1.113 local terms energy: -94.733481 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -23.078 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: 6, replica: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -237.428012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.428012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.433088 (E_RNA) where: Base-Base interactions energy: -146.846 where: short stacking energy: -67.629 Base-Backbone interact. energy: -0.236 local terms energy: -90.351331 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -17.220 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: 366 Temperature: 1.200000 Total energy: -167.741853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.741853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.852137 (E_RNA) where: Base-Base interactions energy: -81.472 where: short stacking energy: -54.394 Base-Backbone interact. energy: -0.118 local terms energy: -86.261612 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -18.528 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -14.500 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: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -138.910960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.910960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.918255 (E_RNA) where: Base-Base interactions energy: -72.697 where: short stacking energy: -45.727 Base-Backbone interact. energy: -0.122 local terms energy: -66.099834 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -12.607 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -3.149 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: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -135.148429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.148429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.212622 (E_RNA) where: Base-Base interactions energy: -64.770 where: short stacking energy: -36.926 Base-Backbone interact. energy: 1.741 local terms energy: -72.183291 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: 1.469 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: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -139.364146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.364146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.422725 (E_RNA) where: Base-Base interactions energy: -59.542 where: short stacking energy: -27.703 Base-Backbone interact. energy: -0.038 local terms energy: -79.842153 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -6.750 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -306.795017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.795017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.804241 (E_RNA) where: Base-Base interactions energy: -189.941 where: short stacking energy: -97.685 Base-Backbone interact. energy: -0.197 local terms energy: -116.666018 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -30.444 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -289.419563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.419563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.422761 (E_RNA) where: Base-Base interactions energy: -178.801 where: short stacking energy: -94.143 Base-Backbone interact. energy: -0.094 local terms energy: -110.527725 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -29.994 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: 3, replica: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -270.577596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.577596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.618513 (E_RNA) where: Base-Base interactions energy: -162.336 where: short stacking energy: -96.992 Base-Backbone interact. energy: -0.025 local terms energy: -108.256965 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -26.066 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: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -270.398493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.398493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.398493 (E_RNA) where: Base-Base interactions energy: -164.356 where: short stacking energy: -95.502 Base-Backbone interact. energy: -0.521 local terms energy: -105.521777 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -27.979 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: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -259.337687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.337687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.359362 (E_RNA) where: Base-Base interactions energy: -169.346 where: short stacking energy: -96.262 Base-Backbone interact. energy: -0.054 local terms energy: -89.958408 where: bonds (distance) C4'-P energy: -10.706 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -8.391 tors. eta vs tors. theta energy: -26.026 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: 367 Temperature: 1.150000 Total energy: -259.010505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.010505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.033983 (E_RNA) where: Base-Base interactions energy: -161.009 where: short stacking energy: -82.435 Base-Backbone interact. energy: -0.098 local terms energy: -97.926914 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -26.862 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: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -163.781944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.781944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.836465 (E_RNA) where: Base-Base interactions energy: -87.236 where: short stacking energy: -65.256 Base-Backbone interact. energy: -0.015 local terms energy: -76.585008 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -3.461 tors. eta vs tors. theta energy: -13.025 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -143.095008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.095008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.198965 (E_RNA) where: Base-Base interactions energy: -73.845 where: short stacking energy: -44.671 Base-Backbone interact. energy: -0.640 local terms energy: -68.714900 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -7.906 tors. eta vs tors. theta energy: -5.560 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: 7 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -146.868096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.868096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.033149 (E_RNA) where: Base-Base interactions energy: -82.926 where: short stacking energy: -54.813 Base-Backbone interact. energy: -0.275 local terms energy: -63.832699 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -10.279 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -11.079 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -124.486125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.486125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.495971 (E_RNA) where: Base-Base interactions energy: -57.667 where: short stacking energy: -26.757 Base-Backbone interact. energy: 0.701 local terms energy: -67.530690 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -7.125 tors. eta vs tors. theta energy: 0.452 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: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -295.906632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.906632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.047004 (E_RNA) where: Base-Base interactions energy: -192.777 where: short stacking energy: -100.810 Base-Backbone interact. energy: -0.003 local terms energy: -103.267306 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -28.802 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: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -282.507722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.507722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.535260 (E_RNA) where: Base-Base interactions energy: -174.838 where: short stacking energy: -100.541 Base-Backbone interact. energy: -0.039 local terms energy: -107.657621 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -31.315 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: 368 Temperature: 1.000000 Total energy: -272.825600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.825600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.825600 (E_RNA) where: Base-Base interactions energy: -163.727 where: short stacking energy: -93.086 Base-Backbone interact. energy: -0.090 local terms energy: -109.009333 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -24.562 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: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -268.268675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.268675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.327268 (E_RNA) where: Base-Base interactions energy: -171.952 where: short stacking energy: -89.256 Base-Backbone interact. energy: 1.898 local terms energy: -98.273802 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -29.428 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: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -243.349170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.349170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.353369 (E_RNA) where: Base-Base interactions energy: -153.408 where: short stacking energy: -80.319 Base-Backbone interact. energy: -0.515 local terms energy: -89.430780 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -19.543 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: 368 Temperature: 1.150000 Total energy: -243.775150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.775150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.775150 (E_RNA) where: Base-Base interactions energy: -144.443 where: short stacking energy: -79.916 Base-Backbone interact. energy: -0.277 local terms energy: -99.055191 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -24.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -163.399753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.399753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.527729 (E_RNA) where: Base-Base interactions energy: -81.260 where: short stacking energy: -59.435 Base-Backbone interact. energy: -0.400 local terms energy: -81.868375 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -16.147 flat angles P-C4'-P energy: -6.446 tors. eta vs tors. theta energy: -14.724 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -145.248532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.248532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.407617 (E_RNA) where: Base-Base interactions energy: -78.734 where: short stacking energy: -48.794 Base-Backbone interact. energy: -0.098 local terms energy: -66.575650 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -8.121 tors. eta vs tors. theta energy: -6.244 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: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -148.776224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.776224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.864695 (E_RNA) where: Base-Base interactions energy: -76.449 where: short stacking energy: -48.868 Base-Backbone interact. energy: 0.146 local terms energy: -72.561363 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -14.068 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -7.894 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: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -134.435726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.435726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.481147 (E_RNA) where: Base-Base interactions energy: -71.026 where: short stacking energy: -43.271 Base-Backbone interact. energy: 0.269 local terms energy: -63.724251 where: bonds (distance) C4'-P energy: -13.934 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -5.793 tors. eta vs tors. theta energy: -3.716 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: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -286.542314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.542314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.633043 (E_RNA) where: Base-Base interactions energy: -177.081 where: short stacking energy: -98.319 Base-Backbone interact. energy: -0.102 local terms energy: -109.449383 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -29.513 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -299.042967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.042967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.042967 (E_RNA) where: Base-Base interactions energy: -180.457 where: short stacking energy: -101.598 Base-Backbone interact. energy: -0.026 local terms energy: -118.559739 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -33.359 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: 3, replica: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -266.140323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.140323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.140323 (E_RNA) where: Base-Base interactions energy: -161.476 where: short stacking energy: -89.564 Base-Backbone interact. energy: -0.181 local terms energy: -104.482990 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -16.706 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: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -275.890586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.890586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.918328 (E_RNA) where: Base-Base interactions energy: -175.760 where: short stacking energy: -103.158 Base-Backbone interact. energy: 0.796 local terms energy: -100.953628 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -27.012 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: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -231.002636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.002636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.058886 (E_RNA) where: Base-Base interactions energy: -143.777 where: short stacking energy: -72.786 Base-Backbone interact. energy: -0.236 local terms energy: -87.045945 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -13.241 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -19.058 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -176.752968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.752968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.806384 (E_RNA) where: Base-Base interactions energy: -96.322 where: short stacking energy: -58.872 Base-Backbone interact. energy: -0.181 local terms energy: -80.303348 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -10.065 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: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -152.080041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.080041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.080041 (E_RNA) where: Base-Base interactions energy: -84.023 where: short stacking energy: -43.369 Base-Backbone interact. energy: -0.543 local terms energy: -67.513753 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -16.717 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -6.267 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: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -157.918452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.918452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.918452 (E_RNA) where: Base-Base interactions energy: -88.293 where: short stacking energy: -45.391 Base-Backbone interact. energy: -0.146 local terms energy: -69.479728 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -5.089 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: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -150.254158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.254158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.254158 (E_RNA) where: Base-Base interactions energy: -76.331 where: short stacking energy: -41.737 Base-Backbone interact. energy: 0.515 local terms energy: -74.437777 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -7.808 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: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -158.503809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.503809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.503809 (E_RNA) where: Base-Base interactions energy: -90.658 where: short stacking energy: -50.985 Base-Backbone interact. energy: -0.538 local terms energy: -67.308180 where: bonds (distance) C4'-P energy: -13.160 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -7.327 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: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -282.914445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.914445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.914445 (E_RNA) where: Base-Base interactions energy: -178.938 where: short stacking energy: -95.640 Base-Backbone interact. energy: -0.084 local terms energy: -103.892795 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -27.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -283.455444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.455444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.459728 (E_RNA) where: Base-Base interactions energy: -170.873 where: short stacking energy: -97.881 Base-Backbone interact. energy: -0.076 local terms energy: -112.510184 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -29.720 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: 370 Temperature: 1.000000 Total energy: -282.783121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.783121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.787244 (E_RNA) where: Base-Base interactions energy: -179.798 where: short stacking energy: -104.812 Base-Backbone interact. energy: -0.009 local terms energy: -102.979935 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -27.823 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: 370 Temperature: 1.050000 Total energy: -248.668641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.668641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.721536 (E_RNA) where: Base-Base interactions energy: -158.195 where: short stacking energy: -83.276 Base-Backbone interact. energy: -0.012 local terms energy: -90.515006 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: -25.140 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -261.387587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.387587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.406809 (E_RNA) where: Base-Base interactions energy: -162.681 where: short stacking energy: -94.552 Base-Backbone interact. energy: -0.008 local terms energy: -98.718100 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -27.632 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: 370 Temperature: 1.150000 Total energy: -188.697566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.697566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.867321 (E_RNA) where: Base-Base interactions energy: -117.578 where: short stacking energy: -70.591 Base-Backbone interact. energy: -0.196 local terms energy: -71.093588 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -7.173 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -13.328 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -141.951688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.951688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.951688 (E_RNA) where: Base-Base interactions energy: -70.316 where: short stacking energy: -41.222 Base-Backbone interact. energy: -0.128 local terms energy: -71.507018 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -6.181 tors. eta vs tors. theta energy: -7.588 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: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -164.460749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.460749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.460749 (E_RNA) where: Base-Base interactions energy: -99.081 where: short stacking energy: -53.143 Base-Backbone interact. energy: -0.335 local terms energy: -65.044713 where: bonds (distance) C4'-P energy: -10.991 bonds (distance) P-C4' energy: -13.822 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -11.620 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: 9, replica: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -138.577643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.577643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.307143 (E_RNA) where: Base-Base interactions energy: -77.639 where: short stacking energy: -41.189 Base-Backbone interact. energy: 1.423 local terms energy: -63.091138 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -10.215 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -1.455 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -127.635238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.635238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.635238 (E_RNA) where: Base-Base interactions energy: -75.947 where: short stacking energy: -47.361 Base-Backbone interact. energy: -1.309 local terms energy: -50.379115 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -15.061 flat angles P-C4'-P energy: -2.968 tors. eta vs tors. theta energy: -0.786 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: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -294.316956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.316956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.379399 (E_RNA) where: Base-Base interactions energy: -184.056 where: short stacking energy: -99.306 Base-Backbone interact. energy: -0.012 local terms energy: -110.311104 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -29.109 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: 2, replica: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -289.494545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.494545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.514873 (E_RNA) where: Base-Base interactions energy: -186.534 where: short stacking energy: -103.251 Base-Backbone interact. energy: -0.005 local terms energy: -102.976504 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -30.808 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: 4 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -283.075502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.075502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.184313 (E_RNA) where: Base-Base interactions energy: -177.373 where: short stacking energy: -94.635 Base-Backbone interact. energy: -0.041 local terms energy: -105.769579 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -28.015 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -274.554121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.554121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.555317 (E_RNA) where: Base-Base interactions energy: -174.354 where: short stacking energy: -101.815 Base-Backbone interact. energy: -0.060 local terms energy: -100.140326 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -30.917 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: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -232.379429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.379429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.472990 (E_RNA) where: Base-Base interactions energy: -144.663 where: short stacking energy: -77.885 Base-Backbone interact. energy: -0.024 local terms energy: -87.785367 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -8.656 tors. eta vs tors. theta energy: -18.379 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: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -161.811878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.811878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.827464 (E_RNA) where: Base-Base interactions energy: -99.691 where: short stacking energy: -50.295 Base-Backbone interact. energy: -0.669 local terms energy: -61.467170 where: bonds (distance) C4'-P energy: -8.210 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -6.822 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: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -179.846766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.846766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.036808 (E_RNA) where: Base-Base interactions energy: -97.906 where: short stacking energy: -62.382 Base-Backbone interact. energy: -0.288 local terms energy: -81.842673 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: -12.979 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: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -151.020143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.020143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.200339 (E_RNA) where: Base-Base interactions energy: -75.870 where: short stacking energy: -40.266 Base-Backbone interact. energy: 0.557 local terms energy: -75.886808 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -13.674 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -6.698 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: 9 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -157.426198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.426198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.426198 (E_RNA) where: Base-Base interactions energy: -87.060 where: short stacking energy: -41.595 Base-Backbone interact. energy: 0.270 local terms energy: -70.636024 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -1.719 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: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -110.390332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.390332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.422973 (E_RNA) where: Base-Base interactions energy: -47.733 where: short stacking energy: -25.475 Base-Backbone interact. energy: -0.323 local terms energy: -62.366662 where: bonds (distance) C4'-P energy: -15.573 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -6.988 tors. eta vs tors. theta energy: -0.207 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: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -292.228877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.228877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.228877 (E_RNA) where: Base-Base interactions energy: -180.330 where: short stacking energy: -98.807 Base-Backbone interact. energy: -0.082 local terms energy: -111.817176 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -28.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -271.964209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.964209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.996934 (E_RNA) where: Base-Base interactions energy: -171.242 where: short stacking energy: -92.334 Base-Backbone interact. energy: -0.074 local terms energy: -100.680583 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -28.799 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: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -282.159684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.159684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.159684 (E_RNA) where: Base-Base interactions energy: -175.794 where: short stacking energy: -102.142 Base-Backbone interact. energy: -0.033 local terms energy: -106.331722 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -29.963 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -267.028271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.028271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.028271 (E_RNA) where: Base-Base interactions energy: -173.398 where: short stacking energy: -94.437 Base-Backbone interact. energy: -0.288 local terms energy: -93.341589 where: bonds (distance) C4'-P energy: -13.478 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -11.870 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: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -250.864136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.864136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.941356 (E_RNA) where: Base-Base interactions energy: -166.700 where: short stacking energy: -86.058 Base-Backbone interact. energy: -0.690 local terms energy: -83.550896 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -13.205 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -21.433 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: 372 Temperature: 1.150000 Total energy: -180.729926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.729926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.729926 (E_RNA) where: Base-Base interactions energy: -96.169 where: short stacking energy: -55.813 Base-Backbone interact. energy: -0.168 local terms energy: -84.392693 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -7.728 tors. eta vs tors. theta energy: -11.502 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: 7, replica: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -171.047789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.047789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.079503 (E_RNA) where: Base-Base interactions energy: -94.456 where: short stacking energy: -59.924 Base-Backbone interact. energy: -0.119 local terms energy: -76.504723 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -14.150 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -12.593 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: 372 Temperature: 1.250000 Total energy: -138.513093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.513093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.513093 (E_RNA) where: Base-Base interactions energy: -76.359 where: short stacking energy: -48.537 Base-Backbone interact. energy: -0.162 local terms energy: -61.991834 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -9.124 tors. eta vs tors. theta energy: -2.604 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: 9, replica: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -143.421899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.421899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.500812 (E_RNA) where: Base-Base interactions energy: -78.723 where: short stacking energy: -45.685 Base-Backbone interact. energy: 2.917 local terms energy: -67.695198 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -13.695 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -6.848 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -148.330169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.330169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.386645 (E_RNA) where: Base-Base interactions energy: -85.938 where: short stacking energy: -45.398 Base-Backbone interact. energy: -0.423 local terms energy: -62.026098 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -12.247 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -3.046 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: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -294.680101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.680101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.872532 (E_RNA) where: Base-Base interactions energy: -185.729 where: short stacking energy: -105.841 Base-Backbone interact. energy: -0.007 local terms energy: -109.136688 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -32.883 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -285.231286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.231286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.238781 (E_RNA) where: Base-Base interactions energy: -175.198 where: short stacking energy: -97.907 Base-Backbone interact. energy: -0.006 local terms energy: -110.034042 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -29.358 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: 373 Temperature: 1.000000 Total energy: -263.943118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.943118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.986183 (E_RNA) where: Base-Base interactions energy: -174.161 where: short stacking energy: -95.792 Base-Backbone interact. energy: -0.040 local terms energy: -89.784643 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -24.143 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -264.108481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.108481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.236507 (E_RNA) where: Base-Base interactions energy: -175.871 where: short stacking energy: -96.044 Base-Backbone interact. energy: -0.281 local terms energy: -88.084243 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -11.536 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -26.876 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: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -256.134472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.134472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.197391 (E_RNA) where: Base-Base interactions energy: -151.877 where: short stacking energy: -78.951 Base-Backbone interact. energy: -0.024 local terms energy: -104.296580 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -25.126 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: 373 Temperature: 1.150000 Total energy: -175.253854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.253854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.376102 (E_RNA) where: Base-Base interactions energy: -93.397 where: short stacking energy: -68.211 Base-Backbone interact. energy: -0.153 local terms energy: -81.826419 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -16.970 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: 7, replica: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -169.483096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.483096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.604712 (E_RNA) where: Base-Base interactions energy: -89.365 where: short stacking energy: -53.283 Base-Backbone interact. energy: -0.176 local terms energy: -80.063631 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -15.495 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -12.309 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -151.589164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.589164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.705358 (E_RNA) where: Base-Base interactions energy: -77.364 where: short stacking energy: -46.596 Base-Backbone interact. energy: -0.188 local terms energy: -74.153193 where: bonds (distance) C4'-P energy: -11.959 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -6.390 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: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -149.374507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.374507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.539336 (E_RNA) where: Base-Base interactions energy: -79.955 where: short stacking energy: -50.216 Base-Backbone interact. energy: -0.395 local terms energy: -69.189526 where: bonds (distance) C4'-P energy: -11.652 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -7.742 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -139.594716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.594716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.617376 (E_RNA) where: Base-Base interactions energy: -78.523 where: short stacking energy: -39.602 Base-Backbone interact. energy: 0.285 local terms energy: -61.379360 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -13.694 flat angles P-C4'-P energy: -6.862 tors. eta vs tors. theta energy: -2.777 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: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -288.247230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.247230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.284497 (E_RNA) where: Base-Base interactions energy: -183.121 where: short stacking energy: -100.138 Base-Backbone interact. energy: -0.007 local terms energy: -105.156496 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -26.433 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: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -286.740883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.740883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.748896 (E_RNA) where: Base-Base interactions energy: -175.473 where: short stacking energy: -105.188 Base-Backbone interact. energy: -0.081 local terms energy: -111.194793 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -28.916 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: 374 Temperature: 1.000000 Total energy: -279.417540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.417540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.423375 (E_RNA) where: Base-Base interactions energy: -171.763 where: short stacking energy: -97.602 Base-Backbone interact. energy: -0.001 local terms energy: -107.658780 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -28.665 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: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -255.292022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.292022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.306590 (E_RNA) where: Base-Base interactions energy: -158.407 where: short stacking energy: -83.695 Base-Backbone interact. energy: -0.198 local terms energy: -96.701735 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -22.006 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: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -222.482659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.482659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.482659 (E_RNA) where: Base-Base interactions energy: -134.364 where: short stacking energy: -76.748 Base-Backbone interact. energy: 0.202 local terms energy: -88.320733 where: bonds (distance) C4'-P energy: -13.583 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -12.790 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: 6, replica: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -165.180778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.180778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.310279 (E_RNA) where: Base-Base interactions energy: -80.973 where: short stacking energy: -54.823 Base-Backbone interact. energy: -0.081 local terms energy: -84.256822 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: -12.872 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -154.511125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.511125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.511125 (E_RNA) where: Base-Base interactions energy: -78.200 where: short stacking energy: -48.583 Base-Backbone interact. energy: -0.287 local terms energy: -76.023854 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -13.673 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -6.407 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: 8, replica: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -161.439909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.439909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.591948 (E_RNA) where: Base-Base interactions energy: -91.228 where: short stacking energy: -49.169 Base-Backbone interact. energy: 0.048 local terms energy: -70.411426 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -14.146 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -9.327 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -166.869762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.869762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.869762 (E_RNA) where: Base-Base interactions energy: -85.953 where: short stacking energy: -35.109 Base-Backbone interact. energy: -0.233 local terms energy: -80.683991 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -3.168 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: 10, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -136.211776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.211776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.298727 (E_RNA) where: Base-Base interactions energy: -70.656 where: short stacking energy: -37.254 Base-Backbone interact. energy: 1.019 local terms energy: -66.661988 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -6.625 tors. eta vs tors. theta energy: -1.748 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: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -288.412241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.412241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.442650 (E_RNA) where: Base-Base interactions energy: -189.383 where: short stacking energy: -102.561 Base-Backbone interact. energy: -0.006 local terms energy: -99.053461 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -30.735 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: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -283.979086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.979086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.996837 (E_RNA) where: Base-Base interactions energy: -168.189 where: short stacking energy: -92.508 Base-Backbone interact. energy: -0.019 local terms energy: -115.787915 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -28.860 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -273.353410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.353410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.431135 (E_RNA) where: Base-Base interactions energy: -176.843 where: short stacking energy: -102.271 Base-Backbone interact. energy: -0.036 local terms energy: -96.552036 where: bonds (distance) C4'-P energy: -12.442 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -30.464 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: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -228.978300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.978300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.978300 (E_RNA) where: Base-Base interactions energy: -130.423 where: short stacking energy: -73.072 Base-Backbone interact. energy: -0.060 local terms energy: -98.495303 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -21.976 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: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -244.175064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.175064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.175064 (E_RNA) where: Base-Base interactions energy: -161.465 where: short stacking energy: -73.099 Base-Backbone interact. energy: -0.401 local terms energy: -82.309424 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -6.771 tors. eta vs tors. theta energy: -11.925 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: 6, replica: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -171.513260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.513260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.698861 (E_RNA) where: Base-Base interactions energy: -91.444 where: short stacking energy: -63.073 Base-Backbone interact. energy: -0.875 local terms energy: -79.380291 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -12.918 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: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -166.842723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.842723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.842723 (E_RNA) where: Base-Base interactions energy: -79.509 where: short stacking energy: -49.161 Base-Backbone interact. energy: -0.270 local terms energy: -87.063507 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -12.743 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: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -198.396314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.396314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.396314 (E_RNA) where: Base-Base interactions energy: -117.113 where: short stacking energy: -61.200 Base-Backbone interact. energy: -0.798 local terms energy: -80.484890 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: -15.530 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: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -172.253804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.253804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.305909 (E_RNA) where: Base-Base interactions energy: -96.820 where: short stacking energy: -58.431 Base-Backbone interact. energy: -0.208 local terms energy: -75.277990 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -8.072 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: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -132.330996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.330996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.403540 (E_RNA) where: Base-Base interactions energy: -69.803 where: short stacking energy: -45.208 Base-Backbone interact. energy: 2.451 local terms energy: -65.052116 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -13.499 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -4.870 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: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -294.924380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.924380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.924380 (E_RNA) where: Base-Base interactions energy: -183.921 where: short stacking energy: -107.841 Base-Backbone interact. energy: -0.110 local terms energy: -110.893333 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -29.523 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: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -269.059716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.059716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.059716 (E_RNA) where: Base-Base interactions energy: -166.561 where: short stacking energy: -92.276 Base-Backbone interact. energy: -0.335 local terms energy: -102.164019 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -26.984 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: 3, replica: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -264.620825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.620825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.634929 (E_RNA) where: Base-Base interactions energy: -163.989 where: short stacking energy: -95.304 Base-Backbone interact. energy: -0.053 local terms energy: -100.592495 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -26.813 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: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -222.687862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.687862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.687862 (E_RNA) where: Base-Base interactions energy: -130.607 where: short stacking energy: -73.616 Base-Backbone interact. energy: -0.602 local terms energy: -91.478488 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -18.007 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: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -255.521343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.521343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.526196 (E_RNA) where: Base-Base interactions energy: -153.818 where: short stacking energy: -79.553 Base-Backbone interact. energy: -0.016 local terms energy: -101.692000 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -23.199 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: 376 Temperature: 1.150000 Total energy: -177.618183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.618183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.618183 (E_RNA) where: Base-Base interactions energy: -107.599 where: short stacking energy: -53.040 Base-Backbone interact. energy: -0.300 local terms energy: -69.719869 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -6.204 tors. eta vs tors. theta energy: -6.510 Dist. restrs. and SS energy: 0.000 (S_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: 376 Temperature: 1.200000 Total energy: -180.818453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.818453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.984594 (E_RNA) where: Base-Base interactions energy: -99.117 where: short stacking energy: -60.070 Base-Backbone interact. energy: -0.152 local terms energy: -81.715773 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -14.835 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -13.717 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: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -154.211598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.211598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.211598 (E_RNA) where: Base-Base interactions energy: -77.525 where: short stacking energy: -35.927 Base-Backbone interact. energy: -1.219 local terms energy: -75.467472 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -3.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -131.801340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.801340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.816857 (E_RNA) where: Base-Base interactions energy: -65.666 where: short stacking energy: -39.104 Base-Backbone interact. energy: 0.144 local terms energy: -66.294146 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -8.306 tors. eta vs tors. theta energy: -4.145 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: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -140.463237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.463237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.463237 (E_RNA) where: Base-Base interactions energy: -68.598 where: short stacking energy: -38.144 Base-Backbone interact. energy: -0.495 local terms energy: -71.370180 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -3.817 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: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -290.562821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.562821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.562821 (E_RNA) where: Base-Base interactions energy: -179.717 where: short stacking energy: -110.970 Base-Backbone interact. energy: -0.001 local terms energy: -110.845015 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -17.496 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: 2, replica: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -299.208254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.208254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.208254 (E_RNA) where: Base-Base interactions energy: -187.981 where: short stacking energy: -95.953 Base-Backbone interact. energy: 0.036 local terms energy: -111.262653 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -31.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -265.181272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.181272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.223645 (E_RNA) where: Base-Base interactions energy: -170.864 where: short stacking energy: -91.715 Base-Backbone interact. energy: -0.076 local terms energy: -94.283318 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -22.115 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: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -220.661114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.661114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.677333 (E_RNA) where: Base-Base interactions energy: -140.238 where: short stacking energy: -78.044 Base-Backbone interact. energy: -0.152 local terms energy: -80.287589 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -15.759 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: 377 Temperature: 1.100000 Total energy: -261.410665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.410665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.415635 (E_RNA) where: Base-Base interactions energy: -168.842 where: short stacking energy: -97.045 Base-Backbone interact. energy: -0.002 local terms energy: -92.571940 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -6.356 tors. eta vs tors. theta energy: -28.778 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: 377 Temperature: 1.150000 Total energy: -164.856960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.856960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.856960 (E_RNA) where: Base-Base interactions energy: -92.569 where: short stacking energy: -50.550 Base-Backbone interact. energy: -0.100 local terms energy: -72.188078 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -5.732 tors. eta vs tors. theta energy: -9.474 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: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -177.645143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.645143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.696157 (E_RNA) where: Base-Base interactions energy: -102.178 where: short stacking energy: -60.655 Base-Backbone interact. energy: -1.217 local terms energy: -74.301165 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -18.306 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -15.222 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: 377 Temperature: 1.250000 Total energy: -145.462362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.462362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.475995 (E_RNA) where: Base-Base interactions energy: -73.571 where: short stacking energy: -36.651 Base-Backbone interact. energy: -0.287 local terms energy: -71.617670 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: 4.266 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: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -151.767378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.767378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.789791 (E_RNA) where: Base-Base interactions energy: -85.084 where: short stacking energy: -46.628 Base-Backbone interact. energy: 0.065 local terms energy: -66.770792 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -10.113 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -2.976 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: 377 Temperature: 1.350000 Total energy: -141.316906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.316906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.316906 (E_RNA) where: Base-Base interactions energy: -73.426 where: short stacking energy: -48.386 Base-Backbone interact. energy: -0.787 local terms energy: -67.104141 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -5.098 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: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -303.765782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.765782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.778426 (E_RNA) where: Base-Base interactions energy: -195.908 where: short stacking energy: -110.606 Base-Backbone interact. energy: -0.009 local terms energy: -107.861403 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -28.384 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -272.507412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.507412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.810719 (E_RNA) where: Base-Base interactions energy: -169.479 where: short stacking energy: -90.263 Base-Backbone interact. energy: -0.055 local terms energy: -103.276837 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -28.429 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -265.627485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.627485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.691956 (E_RNA) where: Base-Base interactions energy: -159.368 where: short stacking energy: -85.936 Base-Backbone interact. energy: -0.497 local terms energy: -105.826745 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -20.885 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: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -209.113388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.113388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.161226 (E_RNA) where: Base-Base interactions energy: -113.973 where: short stacking energy: -68.311 Base-Backbone interact. energy: 2.146 local terms energy: -97.334270 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -20.933 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: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -255.660914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.660914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.669800 (E_RNA) where: Base-Base interactions energy: -159.693 where: short stacking energy: -87.595 Base-Backbone interact. energy: -0.084 local terms energy: -95.893119 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -23.257 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -180.152999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.152999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.152999 (E_RNA) where: Base-Base interactions energy: -96.825 where: short stacking energy: -59.655 Base-Backbone interact. energy: -0.042 local terms energy: -83.286543 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -9.546 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: 7, replica: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -170.284631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.284631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.320539 (E_RNA) where: Base-Base interactions energy: -84.659 where: short stacking energy: -51.082 Base-Backbone interact. energy: -0.102 local terms energy: -85.559910 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -12.627 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: 378 Temperature: 1.250000 Total energy: -153.632024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.632024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.729012 (E_RNA) where: Base-Base interactions energy: -85.032 where: short stacking energy: -49.299 Base-Backbone interact. energy: -0.525 local terms energy: -68.172370 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -14.183 flat angles P-C4'-P energy: -7.775 tors. eta vs tors. theta energy: -4.548 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -141.470543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.470543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.470543 (E_RNA) where: Base-Base interactions energy: -67.093 where: short stacking energy: -36.580 Base-Backbone interact. energy: -0.197 local terms energy: -74.180553 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -3.533 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: 10, replica: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -151.416232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.416232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.416232 (E_RNA) where: Base-Base interactions energy: -83.232 where: short stacking energy: -42.120 Base-Backbone interact. energy: -0.187 local terms energy: -67.997349 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -15.017 flat angles C4'-P-C4' energy: -15.074 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -7.752 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: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -295.598368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.598368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.598368 (E_RNA) where: Base-Base interactions energy: -179.703 where: short stacking energy: -97.510 Base-Backbone interact. energy: 0.324 local terms energy: -116.219827 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -29.315 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: 2, replica: 3 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -280.849325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.849325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.856953 (E_RNA) where: Base-Base interactions energy: -179.424 where: short stacking energy: -90.007 Base-Backbone interact. energy: 0.161 local terms energy: -101.594323 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -27.746 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: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -257.821551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.821551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.821551 (E_RNA) where: Base-Base interactions energy: -162.040 where: short stacking energy: -88.264 Base-Backbone interact. energy: 1.145 local terms energy: -96.926598 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -19.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -274.400740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.400740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.400740 (E_RNA) where: Base-Base interactions energy: -161.921 where: short stacking energy: -91.220 Base-Backbone interact. energy: -0.024 local terms energy: -112.456026 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -28.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -183.527085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.527085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.527085 (E_RNA) where: Base-Base interactions energy: -105.456 where: short stacking energy: -72.844 Base-Backbone interact. energy: -0.052 local terms energy: -78.019016 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -4.083 tors. eta vs tors. theta energy: -16.611 Dist. restrs. and SS energy: -0.000 (S_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: 379 Temperature: 1.150000 Total energy: -184.812714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.812714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.812714 (E_RNA) where: Base-Base interactions energy: -101.009 where: short stacking energy: -63.648 Base-Backbone interact. energy: 1.496 local terms energy: -85.299131 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -11.966 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: 379 Temperature: 1.200000 Total energy: -160.123557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.123557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.123557 (E_RNA) where: Base-Base interactions energy: -79.201 where: short stacking energy: -52.753 Base-Backbone interact. energy: -0.509 local terms energy: -80.413894 where: bonds (distance) C4'-P energy: -13.375 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -13.017 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: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -157.751664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.751664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.751664 (E_RNA) where: Base-Base interactions energy: -92.421 where: short stacking energy: -61.465 Base-Backbone interact. energy: 1.453 local terms energy: -66.783613 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -7.013 tors. eta vs tors. theta energy: -10.451 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: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -155.096670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.096670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.214208 (E_RNA) where: Base-Base interactions energy: -85.620 where: short stacking energy: -47.878 Base-Backbone interact. energy: -0.141 local terms energy: -69.453673 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -6.832 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -132.103924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.103924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.523624 (E_RNA) where: Base-Base interactions energy: -68.332 where: short stacking energy: -42.292 Base-Backbone interact. energy: -0.506 local terms energy: -63.685607 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -5.854 tors. eta vs tors. theta energy: 1.482 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -295.250692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.250692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.297921 (E_RNA) where: Base-Base interactions energy: -181.024 where: short stacking energy: -99.167 Base-Backbone interact. energy: -0.103 local terms energy: -114.171440 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -26.794 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -285.456621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.456621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.491245 (E_RNA) where: Base-Base interactions energy: -175.608 where: short stacking energy: -103.265 Base-Backbone interact. energy: -0.004 local terms energy: -109.878853 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -28.681 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: 380 Temperature: 1.000000 Total energy: -263.013043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.013043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.013043 (E_RNA) where: Base-Base interactions energy: -162.154 where: short stacking energy: -86.016 Base-Backbone interact. energy: 0.127 local terms energy: -100.986493 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -27.031 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: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -239.491571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.491571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.500435 (E_RNA) where: Base-Base interactions energy: -150.683 where: short stacking energy: -86.288 Base-Backbone interact. energy: -0.312 local terms energy: -88.505109 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -15.921 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: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -179.622152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.622152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.736922 (E_RNA) where: Base-Base interactions energy: -89.104 where: short stacking energy: -58.283 Base-Backbone interact. energy: -0.263 local terms energy: -90.370608 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -12.416 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: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -169.204123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.204123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.204123 (E_RNA) where: Base-Base interactions energy: -93.539 where: short stacking energy: -61.883 Base-Backbone interact. energy: -0.360 local terms energy: -75.304700 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -7.871 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: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -172.037333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.037333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.037333 (E_RNA) where: Base-Base interactions energy: -96.723 where: short stacking energy: -51.323 Base-Backbone interact. energy: -0.540 local terms energy: -74.774787 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -13.652 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -10.678 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: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -157.824297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.824297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.824297 (E_RNA) where: Base-Base interactions energy: -83.244 where: short stacking energy: -50.470 Base-Backbone interact. energy: 1.097 local terms energy: -75.677532 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -3.641 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: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -150.492007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.492007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.492007 (E_RNA) where: Base-Base interactions energy: -83.397 where: short stacking energy: -39.344 Base-Backbone interact. energy: 0.651 local terms energy: -67.745339 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -15.078 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -2.566 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: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -141.519723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.519723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.568225 (E_RNA) where: Base-Base interactions energy: -74.511 where: short stacking energy: -43.101 Base-Backbone interact. energy: -0.346 local terms energy: -66.711707 where: bonds (distance) C4'-P energy: -11.743 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -4.239 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -294.156439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.156439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.156439 (E_RNA) where: Base-Base interactions energy: -182.675 where: short stacking energy: -104.763 Base-Backbone interact. energy: -0.003 local terms energy: -111.478119 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -31.338 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: 2, replica: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -267.672479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.672479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.740432 (E_RNA) where: Base-Base interactions energy: -169.425 where: short stacking energy: -99.961 Base-Backbone interact. energy: -0.003 local terms energy: -98.312128 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -26.725 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -268.184606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.184606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.215160 (E_RNA) where: Base-Base interactions energy: -169.641 where: short stacking energy: -86.643 Base-Backbone interact. energy: -0.086 local terms energy: -98.488184 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -23.952 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -248.714590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.714590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.773331 (E_RNA) where: Base-Base interactions energy: -150.993 where: short stacking energy: -81.692 Base-Backbone interact. energy: -0.081 local terms energy: -97.698917 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -22.261 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: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -200.687726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.687726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.728063 (E_RNA) where: Base-Base interactions energy: -110.588 where: short stacking energy: -79.659 Base-Backbone interact. energy: 0.614 local terms energy: -90.754362 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -19.867 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -172.405266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.405266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.405266 (E_RNA) where: Base-Base interactions energy: -96.144 where: short stacking energy: -54.018 Base-Backbone interact. energy: 1.155 local terms energy: -77.415804 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -11.341 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: 381 Temperature: 1.200000 Total energy: -163.421844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.421844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.616529 (E_RNA) where: Base-Base interactions energy: -85.923 where: short stacking energy: -49.184 Base-Backbone interact. energy: 0.029 local terms energy: -77.722337 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -9.077 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: 8, replica: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -164.933984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.933984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.944845 (E_RNA) where: Base-Base interactions energy: -94.937 where: short stacking energy: -50.791 Base-Backbone interact. energy: -0.067 local terms energy: -69.940274 where: bonds (distance) C4'-P energy: -12.104 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -8.279 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: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -140.435736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.435736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.435736 (E_RNA) where: Base-Base interactions energy: -73.773 where: short stacking energy: -46.458 Base-Backbone interact. energy: -0.458 local terms energy: -66.204521 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -12.231 flat angles P-C4'-P energy: -4.966 tors. eta vs tors. theta energy: -11.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -156.419524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.419524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.419524 (E_RNA) where: Base-Base interactions energy: -85.231 where: short stacking energy: -56.088 Base-Backbone interact. energy: -0.196 local terms energy: -70.992752 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -6.960 tors. eta vs tors. theta energy: -11.122 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: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -289.815021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.815021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.815021 (E_RNA) where: Base-Base interactions energy: -177.467 where: short stacking energy: -96.593 Base-Backbone interact. energy: -0.585 local terms energy: -111.763206 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -28.580 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -282.033040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.033040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.088163 (E_RNA) where: Base-Base interactions energy: -182.046 where: short stacking energy: -101.371 Base-Backbone interact. energy: 0.117 local terms energy: -100.159678 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -23.238 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: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -290.466298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.466298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.487772 (E_RNA) where: Base-Base interactions energy: -187.664 where: short stacking energy: -104.761 Base-Backbone interact. energy: -0.178 local terms energy: -102.646025 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -31.158 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -245.805307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.805307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.805307 (E_RNA) where: Base-Base interactions energy: -154.620 where: short stacking energy: -83.836 Base-Backbone interact. energy: -0.296 local terms energy: -90.888991 where: bonds (distance) C4'-P energy: -11.819 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -21.728 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: 5, replica: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -198.099049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.099049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.099049 (E_RNA) where: Base-Base interactions energy: -131.228 where: short stacking energy: -67.235 Base-Backbone interact. energy: -0.170 local terms energy: -66.701711 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -12.451 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -10.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -161.833725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.833725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.833725 (E_RNA) where: Base-Base interactions energy: -80.163 where: short stacking energy: -51.048 Base-Backbone interact. energy: 0.454 local terms energy: -82.125282 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -13.502 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -170.942070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.942070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.988857 (E_RNA) where: Base-Base interactions energy: -91.696 where: short stacking energy: -51.819 Base-Backbone interact. energy: -0.144 local terms energy: -79.149065 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -8.277 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -150.126908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.126908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.158335 (E_RNA) where: Base-Base interactions energy: -75.871 where: short stacking energy: -51.447 Base-Backbone interact. energy: -0.036 local terms energy: -74.251566 where: bonds (distance) C4'-P energy: -13.827 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -10.901 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -11.422 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: 382 Temperature: 1.300000 Total energy: -156.280023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.280023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.280023 (E_RNA) where: Base-Base interactions energy: -81.437 where: short stacking energy: -44.214 Base-Backbone interact. energy: 0.129 local terms energy: -74.971340 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -3.003 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -130.999260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.999260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.999260 (E_RNA) where: Base-Base interactions energy: -64.219 where: short stacking energy: -39.248 Base-Backbone interact. energy: -0.323 local terms energy: -66.457653 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -8.571 tors. eta vs tors. theta energy: 0.184 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: 1, replica: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -303.025837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.025837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.053842 (E_RNA) where: Base-Base interactions energy: -190.429 where: short stacking energy: -106.039 Base-Backbone interact. energy: -0.057 local terms energy: -112.567957 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -32.699 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: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -296.695649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.695649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.769346 (E_RNA) where: Base-Base interactions energy: -186.226 where: short stacking energy: -102.609 Base-Backbone interact. energy: -0.137 local terms energy: -110.406125 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -31.724 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -269.863304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.863304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.863304 (E_RNA) where: Base-Base interactions energy: -157.035 where: short stacking energy: -93.029 Base-Backbone interact. energy: -0.140 local terms energy: -112.687911 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -26.770 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: 4, replica: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -261.349922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.349922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.363035 (E_RNA) where: Base-Base interactions energy: -166.122 where: short stacking energy: -93.249 Base-Backbone interact. energy: -0.033 local terms energy: -95.208131 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -7.965 tors. eta vs tors. theta energy: -23.367 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: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -187.027171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.027171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.063804 (E_RNA) where: Base-Base interactions energy: -98.743 where: short stacking energy: -62.615 Base-Backbone interact. energy: 1.056 local terms energy: -89.376857 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -17.497 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: 8 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -164.435633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.435633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.435633 (E_RNA) where: Base-Base interactions energy: -77.318 where: short stacking energy: -49.725 Base-Backbone interact. energy: 1.180 local terms energy: -88.297768 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -9.148 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: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -158.342571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.342571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.355324 (E_RNA) where: Base-Base interactions energy: -80.719 where: short stacking energy: -38.949 Base-Backbone interact. energy: -0.078 local terms energy: -77.558518 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -1.442 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -151.028215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.028215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.039649 (E_RNA) where: Base-Base interactions energy: -83.832 where: short stacking energy: -53.229 Base-Backbone interact. energy: -0.150 local terms energy: -67.057865 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -5.468 tors. eta vs tors. theta energy: -8.458 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: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -143.312752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.312752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.726859 (E_RNA) where: Base-Base interactions energy: -74.393 where: short stacking energy: -48.388 Base-Backbone interact. energy: -0.267 local terms energy: -72.067148 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -8.250 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -134.890038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.890038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.012733 (E_RNA) where: Base-Base interactions energy: -71.783 where: short stacking energy: -35.253 Base-Backbone interact. energy: -0.416 local terms energy: -62.814353 where: bonds (distance) C4'-P energy: -15.263 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -11.273 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -2.787 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: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -299.092452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.092452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.103010 (E_RNA) where: Base-Base interactions energy: -186.517 where: short stacking energy: -105.428 Base-Backbone interact. energy: -0.006 local terms energy: -112.580755 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -28.375 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: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -298.934762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.934762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.088446 (E_RNA) where: Base-Base interactions energy: -191.006 where: short stacking energy: -108.056 Base-Backbone interact. energy: -0.065 local terms energy: -108.017576 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -28.227 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -272.979161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.979161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.029115 (E_RNA) where: Base-Base interactions energy: -165.735 where: short stacking energy: -88.524 Base-Backbone interact. energy: -0.043 local terms energy: -107.250638 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -21.693 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -256.876259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.876259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.887462 (E_RNA) where: Base-Base interactions energy: -156.468 where: short stacking energy: -92.194 Base-Backbone interact. energy: 0.400 local terms energy: -100.819522 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -24.295 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -187.626919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.626919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.816822 (E_RNA) where: Base-Base interactions energy: -101.947 where: short stacking energy: -61.507 Base-Backbone interact. energy: 0.206 local terms energy: -86.075823 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -15.059 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: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -177.473866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.473866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.473866 (E_RNA) where: Base-Base interactions energy: -91.163 where: short stacking energy: -66.386 Base-Backbone interact. energy: -0.203 local terms energy: -86.107351 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -16.743 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: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -185.137502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.137502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.223254 (E_RNA) where: Base-Base interactions energy: -100.063 where: short stacking energy: -57.440 Base-Backbone interact. energy: -0.058 local terms energy: -85.102650 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -7.633 tors. eta vs tors. theta energy: -13.966 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -140.013606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.013606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.032297 (E_RNA) where: Base-Base interactions energy: -69.797 where: short stacking energy: -37.818 Base-Backbone interact. energy: -0.161 local terms energy: -70.074047 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -5.799 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: 384 Temperature: 1.300000 Total energy: -136.669953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.669953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.669953 (E_RNA) where: Base-Base interactions energy: -63.623 where: short stacking energy: -32.776 Base-Backbone interact. energy: -0.122 local terms energy: -72.925118 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -4.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -148.999787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.999787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.008156 (E_RNA) where: Base-Base interactions energy: -85.351 where: short stacking energy: -47.933 Base-Backbone interact. energy: -0.099 local terms energy: -63.558000 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -2.784 tors. eta vs tors. theta energy: -6.944 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: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -293.725494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.725494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.725494 (E_RNA) where: Base-Base interactions energy: -189.147 where: short stacking energy: -99.202 Base-Backbone interact. energy: -0.003 local terms energy: -104.575457 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -16.599 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -30.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -290.338342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.338342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.362391 (E_RNA) where: Base-Base interactions energy: -179.398 where: short stacking energy: -103.862 Base-Backbone interact. energy: -0.018 local terms energy: -110.946813 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -30.698 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -272.773521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.773521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.797321 (E_RNA) where: Base-Base interactions energy: -171.015 where: short stacking energy: -94.988 Base-Backbone interact. energy: -0.013 local terms energy: -101.769419 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -29.770 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: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -254.684852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.684852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.733850 (E_RNA) where: Base-Base interactions energy: -159.262 where: short stacking energy: -90.983 Base-Backbone interact. energy: -0.149 local terms energy: -95.321897 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -26.678 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: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -193.640252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.640252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.640252 (E_RNA) where: Base-Base interactions energy: -105.633 where: short stacking energy: -65.812 Base-Backbone interact. energy: -0.120 local terms energy: -87.886939 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -12.141 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -18.554 Dist. restrs. and SS energy: 0.000 (S_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: 385 Temperature: 1.150000 Total energy: -170.084813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.084813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.402869 (E_RNA) where: Base-Base interactions energy: -83.389 where: short stacking energy: -53.464 Base-Backbone interact. energy: -0.173 local terms energy: -86.840829 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -15.868 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: 7, replica: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -148.583060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.583060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.586820 (E_RNA) where: Base-Base interactions energy: -71.260 where: short stacking energy: -45.570 Base-Backbone interact. energy: -0.209 local terms energy: -77.118608 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -8.234 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: 385 Temperature: 1.250000 Total energy: -147.124321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.124321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.124321 (E_RNA) where: Base-Base interactions energy: -77.265 where: short stacking energy: -52.542 Base-Backbone interact. energy: -0.082 local terms energy: -69.777081 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -2.050 tors. eta vs tors. theta energy: -7.983 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: 9, replica: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -157.031984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.031984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.362761 (E_RNA) where: Base-Base interactions energy: -73.539 where: short stacking energy: -35.978 Base-Backbone interact. energy: -0.647 local terms energy: -83.177373 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -6.723 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -143.933692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.933692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.042807 (E_RNA) where: Base-Base interactions energy: -75.397 where: short stacking energy: -43.432 Base-Backbone interact. energy: -0.397 local terms energy: -68.249166 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -0.756 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: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -285.150959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.150959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.182154 (E_RNA) where: Base-Base interactions energy: -173.797 where: short stacking energy: -98.427 Base-Backbone interact. energy: -0.014 local terms energy: -111.371223 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -29.605 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: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -276.948784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.948784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.177255 (E_RNA) where: Base-Base interactions energy: -174.838 where: short stacking energy: -100.389 Base-Backbone interact. energy: -0.006 local terms energy: -102.333048 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -26.725 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: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -261.724487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.724487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.738721 (E_RNA) where: Base-Base interactions energy: -159.839 where: short stacking energy: -85.662 Base-Backbone interact. energy: -0.056 local terms energy: -101.842759 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -24.504 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: 386 Temperature: 1.050000 Total energy: -259.360831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.360831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.410609 (E_RNA) where: Base-Base interactions energy: -164.137 where: short stacking energy: -85.148 Base-Backbone interact. energy: 0.233 local terms energy: -95.506437 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -23.577 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: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -181.917125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.917125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.917125 (E_RNA) where: Base-Base interactions energy: -95.220 where: short stacking energy: -59.792 Base-Backbone interact. energy: -0.062 local terms energy: -86.635090 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -15.901 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: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -164.442487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.442487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.442487 (E_RNA) where: Base-Base interactions energy: -89.052 where: short stacking energy: -46.563 Base-Backbone interact. energy: -0.084 local terms energy: -75.306680 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -5.000 tors. eta vs tors. theta energy: -11.229 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: 7, replica: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -167.719532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.719532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.783095 (E_RNA) where: Base-Base interactions energy: -96.754 where: short stacking energy: -44.510 Base-Backbone interact. energy: 0.508 local terms energy: -71.537633 where: bonds (distance) C4'-P energy: -13.520 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -7.542 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: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -158.121537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.121537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.174308 (E_RNA) where: Base-Base interactions energy: -79.602 where: short stacking energy: -49.910 Base-Backbone interact. energy: -0.193 local terms energy: -78.379954 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -8.460 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: 386 Temperature: 1.300000 Total energy: -147.894728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.894728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.912831 (E_RNA) where: Base-Base interactions energy: -78.210 where: short stacking energy: -41.662 Base-Backbone interact. energy: -0.129 local terms energy: -69.573758 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -19.369 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -6.921 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: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -130.060981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.060981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.095318 (E_RNA) where: Base-Base interactions energy: -66.550 where: short stacking energy: -41.612 Base-Backbone interact. energy: -0.285 local terms energy: -63.259722 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -4.730 tors. eta vs tors. theta energy: -5.201 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: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -289.217504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.217504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.243326 (E_RNA) where: Base-Base interactions energy: -184.849 where: short stacking energy: -97.747 Base-Backbone interact. energy: -0.033 local terms energy: -104.361455 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -28.984 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: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -268.106156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.106156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.124158 (E_RNA) where: Base-Base interactions energy: -172.698 where: short stacking energy: -96.958 Base-Backbone interact. energy: -0.139 local terms energy: -95.286913 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -26.006 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: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -270.571788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.571788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.938946 (E_RNA) where: Base-Base interactions energy: -166.012 where: short stacking energy: -95.559 Base-Backbone interact. energy: -0.123 local terms energy: -104.804307 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -27.779 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: 5 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -258.164503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.164503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.164503 (E_RNA) where: Base-Base interactions energy: -154.881 where: short stacking energy: -86.897 Base-Backbone interact. energy: -0.068 local terms energy: -103.215322 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -24.661 Dist. restrs. and SS energy: 0.000 (S_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: 387 Temperature: 1.100000 Total energy: -192.178732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.178732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.240831 (E_RNA) where: Base-Base interactions energy: -102.576 where: short stacking energy: -66.796 Base-Backbone interact. energy: -0.583 local terms energy: -89.082273 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -16.527 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: 1 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -168.389897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.389897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.389897 (E_RNA) where: Base-Base interactions energy: -94.509 where: short stacking energy: -61.586 Base-Backbone interact. energy: -0.206 local terms energy: -73.674420 where: bonds (distance) C4'-P energy: -10.961 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -8.525 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: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -160.731409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.731409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.884463 (E_RNA) where: Base-Base interactions energy: -77.706 where: short stacking energy: -40.139 Base-Backbone interact. energy: 2.791 local terms energy: -85.969470 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -7.306 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: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -150.768307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.768307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.825696 (E_RNA) where: Base-Base interactions energy: -80.352 where: short stacking energy: -41.451 Base-Backbone interact. energy: 0.654 local terms energy: -71.127672 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -7.040 tors. eta vs tors. theta energy: -5.455 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: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -128.488677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.488677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.546169 (E_RNA) where: Base-Base interactions energy: -64.282 where: short stacking energy: -28.898 Base-Backbone interact. energy: -0.155 local terms energy: -64.108902 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -6.642 tors. eta vs tors. theta energy: 2.296 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: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -157.820552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.820552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.820552 (E_RNA) where: Base-Base interactions energy: -85.870 where: short stacking energy: -48.400 Base-Backbone interact. energy: -0.343 local terms energy: -71.607772 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -8.488 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: 1, replica: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -295.623126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.623126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.629743 (E_RNA) where: Base-Base interactions energy: -182.400 where: short stacking energy: -105.618 Base-Backbone interact. energy: -0.006 local terms energy: -113.223120 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -28.445 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -274.440580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.440580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.768277 (E_RNA) where: Base-Base interactions energy: -166.207 where: short stacking energy: -85.029 Base-Backbone interact. energy: -0.201 local terms energy: -108.359824 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -25.488 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: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -283.485550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.485550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.485550 (E_RNA) where: Base-Base interactions energy: -167.559 where: short stacking energy: -90.987 Base-Backbone interact. energy: -0.011 local terms energy: -115.914579 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -31.919 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: 4, replica: 5 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -252.961702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.961702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.961702 (E_RNA) where: Base-Base interactions energy: -161.461 where: short stacking energy: -89.600 Base-Backbone interact. energy: -0.020 local terms energy: -91.480862 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -6.107 tors. eta vs tors. theta energy: -20.393 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: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -190.117089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.117089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.117089 (E_RNA) where: Base-Base interactions energy: -102.083 where: short stacking energy: -66.596 Base-Backbone interact. energy: -0.171 local terms energy: -87.863316 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -13.492 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: 6, replica: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -158.371214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.371214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.371214 (E_RNA) where: Base-Base interactions energy: -77.792 where: short stacking energy: -44.696 Base-Backbone interact. energy: -0.118 local terms energy: -80.460722 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -6.139 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: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -175.239727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.239727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.299324 (E_RNA) where: Base-Base interactions energy: -92.467 where: short stacking energy: -59.253 Base-Backbone interact. energy: -0.011 local terms energy: -82.820757 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -13.903 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -148.611959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.611959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.823607 (E_RNA) where: Base-Base interactions energy: -67.301 where: short stacking energy: -40.958 Base-Backbone interact. energy: -0.216 local terms energy: -81.306700 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -8.872 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: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -159.867985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.867985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.893442 (E_RNA) where: Base-Base interactions energy: -84.270 where: short stacking energy: -56.244 Base-Backbone interact. energy: 0.176 local terms energy: -75.800391 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -13.897 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: -13.272 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: 388 Temperature: 1.350000 Total energy: -121.123133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.123133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.123133 (E_RNA) where: Base-Base interactions energy: -58.194 where: short stacking energy: -30.796 Base-Backbone interact. energy: -0.507 local terms energy: -62.422236 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -12.675 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -0.368 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -273.464076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.464076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.478494 (E_RNA) where: Base-Base interactions energy: -166.318 where: short stacking energy: -85.188 Base-Backbone interact. energy: -0.176 local terms energy: -106.984975 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -27.924 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -285.748125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.748125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.787578 (E_RNA) where: Base-Base interactions energy: -182.663 where: short stacking energy: -100.297 Base-Backbone interact. energy: -0.069 local terms energy: -103.055423 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -29.860 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: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -282.901275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.901275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.039194 (E_RNA) where: Base-Base interactions energy: -173.346 where: short stacking energy: -92.552 Base-Backbone interact. energy: 1.064 local terms energy: -110.757223 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -30.631 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -257.723183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.723183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.723183 (E_RNA) where: Base-Base interactions energy: -160.958 where: short stacking energy: -93.554 Base-Backbone interact. energy: -0.043 local terms energy: -96.722403 where: bonds (distance) C4'-P energy: -14.182 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -10.370 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: 5, replica: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -178.445275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.445275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.558513 (E_RNA) where: Base-Base interactions energy: -98.802 where: short stacking energy: -63.389 Base-Backbone interact. energy: -0.019 local terms energy: -79.737433 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -13.107 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: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -174.359171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.359171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.359171 (E_RNA) where: Base-Base interactions energy: -101.092 where: short stacking energy: -67.701 Base-Backbone interact. energy: -0.160 local terms energy: -73.106859 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -5.979 tors. eta vs tors. theta energy: -14.163 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: 7, replica: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -157.976908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.976908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.976908 (E_RNA) where: Base-Base interactions energy: -79.071 where: short stacking energy: -44.269 Base-Backbone interact. energy: -0.413 local terms energy: -78.493471 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -9.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -137.469378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.469378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.531904 (E_RNA) where: Base-Base interactions energy: -70.506 where: short stacking energy: -46.276 Base-Backbone interact. energy: -0.050 local terms energy: -66.976187 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -14.947 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: -5.766 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: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -141.010972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.010972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.045729 (E_RNA) where: Base-Base interactions energy: -75.859 where: short stacking energy: -48.911 Base-Backbone interact. energy: -0.608 local terms energy: -64.578626 where: bonds (distance) C4'-P energy: -12.519 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -4.943 tors. eta vs tors. theta energy: -6.923 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: 10, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -97.927156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.927156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.080655 (E_RNA) where: Base-Base interactions energy: -41.706 where: short stacking energy: -20.375 Base-Backbone interact. energy: -0.350 local terms energy: -57.024641 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -6.341 tors. eta vs tors. theta energy: 6.642 Dist. restrs. and SS energy: 1.153 (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: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -293.596888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.596888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.675081 (E_RNA) where: Base-Base interactions energy: -177.079 where: short stacking energy: -99.096 Base-Backbone interact. energy: -0.319 local terms energy: -116.277222 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -32.781 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -284.349155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.349155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.431232 (E_RNA) where: Base-Base interactions energy: -176.301 where: short stacking energy: -91.413 Base-Backbone interact. energy: -0.073 local terms energy: -108.056733 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -25.354 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -266.328845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.328845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.385919 (E_RNA) where: Base-Base interactions energy: -161.627 where: short stacking energy: -90.584 Base-Backbone interact. energy: 0.309 local terms energy: -105.068409 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -28.594 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: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -268.997470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.997470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.169147 (E_RNA) where: Base-Base interactions energy: -165.398 where: short stacking energy: -92.800 Base-Backbone interact. energy: -0.111 local terms energy: -103.660954 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -26.669 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: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -179.863411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.863411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.911804 (E_RNA) where: Base-Base interactions energy: -93.420 where: short stacking energy: -58.754 Base-Backbone interact. energy: -0.578 local terms energy: -85.913066 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -8.976 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: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -157.115688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.115688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.263615 (E_RNA) where: Base-Base interactions energy: -74.875 where: short stacking energy: -44.670 Base-Backbone interact. energy: -0.165 local terms energy: -82.223297 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -6.498 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -164.188837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.188837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.345497 (E_RNA) where: Base-Base interactions energy: -91.070 where: short stacking energy: -55.589 Base-Backbone interact. energy: -0.225 local terms energy: -73.050313 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -6.789 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: 8, replica: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -144.866471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.866471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.946636 (E_RNA) where: Base-Base interactions energy: -73.264 where: short stacking energy: -39.700 Base-Backbone interact. energy: -0.014 local terms energy: -71.668555 where: bonds (distance) C4'-P energy: -11.355 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -6.036 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: 390 Temperature: 1.300000 Total energy: -152.964061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.964061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.029719 (E_RNA) where: Base-Base interactions energy: -87.163 where: short stacking energy: -40.311 Base-Backbone interact. energy: 0.307 local terms energy: -66.173644 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -5.832 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -125.133148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.133148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.248823 (E_RNA) where: Base-Base interactions energy: -59.431 where: short stacking energy: -18.969 Base-Backbone interact. energy: -0.324 local terms energy: -65.493696 where: bonds (distance) C4'-P energy: -12.091 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -2.087 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -301.861437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.861437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.887600 (E_RNA) where: Base-Base interactions energy: -190.548 where: short stacking energy: -99.590 Base-Backbone interact. energy: -0.019 local terms energy: -111.321124 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -28.095 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: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -267.929647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.929647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.929647 (E_RNA) where: Base-Base interactions energy: -159.892 where: short stacking energy: -88.127 Base-Backbone interact. energy: -0.093 local terms energy: -107.945266 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -25.963 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: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -254.347141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.347141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.347141 (E_RNA) where: Base-Base interactions energy: -156.486 where: short stacking energy: -78.388 Base-Backbone interact. energy: -0.085 local terms energy: -97.776455 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -19.496 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: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -267.379397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.379397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.675811 (E_RNA) where: Base-Base interactions energy: -165.617 where: short stacking energy: -89.444 Base-Backbone interact. energy: -0.016 local terms energy: -102.042402 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -27.299 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: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -162.246826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.246826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.686551 (E_RNA) where: Base-Base interactions energy: -84.662 where: short stacking energy: -46.095 Base-Backbone interact. energy: 0.009 local terms energy: -78.034066 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -7.955 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -162.194253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.194253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.229175 (E_RNA) where: Base-Base interactions energy: -77.003 where: short stacking energy: -48.937 Base-Backbone interact. energy: 0.466 local terms energy: -85.692015 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -12.703 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -163.179945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.179945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.287069 (E_RNA) where: Base-Base interactions energy: -88.812 where: short stacking energy: -53.349 Base-Backbone interact. energy: -0.733 local terms energy: -73.741358 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -8.604 tors. eta vs tors. theta energy: -7.978 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: 391 Temperature: 1.250000 Total energy: -137.578203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.578203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.578203 (E_RNA) where: Base-Base interactions energy: -73.460 where: short stacking energy: -37.097 Base-Backbone interact. energy: -2.007 local terms energy: -62.110487 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -12.484 flat angles P-C4'-P energy: -8.069 tors. eta vs tors. theta energy: -2.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -153.135610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.135610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.135610 (E_RNA) where: Base-Base interactions energy: -79.312 where: short stacking energy: -42.279 Base-Backbone interact. energy: -0.171 local terms energy: -73.652883 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -8.302 tors. eta vs tors. theta energy: -7.301 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: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -157.636611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.636611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.636611 (E_RNA) where: Base-Base interactions energy: -84.697 where: short stacking energy: -60.023 Base-Backbone interact. energy: -0.315 local terms energy: -72.623919 where: bonds (distance) C4'-P energy: -12.804 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -13.853 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: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -271.086282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.086282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.099823 (E_RNA) where: Base-Base interactions energy: -165.943 where: short stacking energy: -83.948 Base-Backbone interact. energy: -0.215 local terms energy: -104.941872 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -26.589 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -303.151434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.151434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.151434 (E_RNA) where: Base-Base interactions energy: -186.667 where: short stacking energy: -106.324 Base-Backbone interact. energy: -0.073 local terms energy: -116.411384 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -34.141 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -272.954039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.954039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.030477 (E_RNA) where: Base-Base interactions energy: -168.566 where: short stacking energy: -97.515 Base-Backbone interact. energy: -0.223 local terms energy: -104.241862 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -27.119 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -245.194734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.194734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.194734 (E_RNA) where: Base-Base interactions energy: -152.154 where: short stacking energy: -80.589 Base-Backbone interact. energy: -0.047 local terms energy: -92.993596 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -23.464 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: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -199.730384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.730384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.733124 (E_RNA) where: Base-Base interactions energy: -105.803 where: short stacking energy: -67.770 Base-Backbone interact. energy: -0.699 local terms energy: -93.231579 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -15.657 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: 392 Temperature: 1.150000 Total energy: -159.519580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.519580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.519580 (E_RNA) where: Base-Base interactions energy: -74.289 where: short stacking energy: -42.478 Base-Backbone interact. energy: 1.435 local terms energy: -86.666261 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -10.974 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: 7, replica: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -160.966731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.966731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.966731 (E_RNA) where: Base-Base interactions energy: -81.842 where: short stacking energy: -49.404 Base-Backbone interact. energy: -0.236 local terms energy: -78.888459 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -6.810 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: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -158.169082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.169082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.316642 (E_RNA) where: Base-Base interactions energy: -85.347 where: short stacking energy: -48.592 Base-Backbone interact. energy: -0.076 local terms energy: -72.892808 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -3.330 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -131.040583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.040583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.075325 (E_RNA) where: Base-Base interactions energy: -68.722 where: short stacking energy: -39.311 Base-Backbone interact. energy: 0.483 local terms energy: -62.836212 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -14.813 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -3.119 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: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -132.375120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.375120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.375120 (E_RNA) where: Base-Base interactions energy: -66.247 where: short stacking energy: -33.359 Base-Backbone interact. energy: -0.374 local terms energy: -65.753723 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: 0.440 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: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -272.098340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.098340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.098340 (E_RNA) where: Base-Base interactions energy: -170.654 where: short stacking energy: -89.340 Base-Backbone interact. energy: -0.111 local terms energy: -101.333153 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -23.625 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: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -286.665545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.665545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.665545 (E_RNA) where: Base-Base interactions energy: -180.745 where: short stacking energy: -100.661 Base-Backbone interact. energy: 0.573 local terms energy: -106.493962 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -28.201 Dist. restrs. and SS energy: -0.000 (S_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: 393 Temperature: 1.000000 Total energy: -271.740243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.740243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.766940 (E_RNA) where: Base-Base interactions energy: -162.399 where: short stacking energy: -85.173 Base-Backbone interact. energy: -0.003 local terms energy: -109.365449 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -28.129 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: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -260.783643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.783643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.926204 (E_RNA) where: Base-Base interactions energy: -161.148 where: short stacking energy: -84.371 Base-Backbone interact. energy: 0.028 local terms energy: -99.806070 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -27.461 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: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -181.780880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.780880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.780880 (E_RNA) where: Base-Base interactions energy: -94.399 where: short stacking energy: -53.821 Base-Backbone interact. energy: -0.272 local terms energy: -87.109705 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -9.144 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: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -180.007199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.007199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.007199 (E_RNA) where: Base-Base interactions energy: -98.450 where: short stacking energy: -54.900 Base-Backbone interact. energy: 0.268 local terms energy: -81.824807 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -8.517 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: 7, replica: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -151.682730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.682730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.721840 (E_RNA) where: Base-Base interactions energy: -79.798 where: short stacking energy: -51.484 Base-Backbone interact. energy: 0.912 local terms energy: -72.836180 where: bonds (distance) C4'-P energy: -13.294 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -7.508 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: 393 Temperature: 1.250000 Total energy: -140.730960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.730960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.773496 (E_RNA) where: Base-Base interactions energy: -69.660 where: short stacking energy: -35.850 Base-Backbone interact. energy: -0.229 local terms energy: -70.883860 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -1.603 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: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -137.134177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.134177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.156301 (E_RNA) where: Base-Base interactions energy: -72.349 where: short stacking energy: -35.857 Base-Backbone interact. energy: 1.771 local terms energy: -66.578135 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -9.292 tors. eta vs tors. theta energy: -2.459 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: 393 Temperature: 1.350000 Total energy: -130.087395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.087395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.087395 (E_RNA) where: Base-Base interactions energy: -74.249 where: short stacking energy: -46.427 Base-Backbone interact. energy: 0.113 local terms energy: -55.951416 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -8.674 flat angles P-C4'-P energy: -2.394 tors. eta vs tors. theta energy: -6.296 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: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -295.016759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.016759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.021957 (E_RNA) where: Base-Base interactions energy: -189.608 where: short stacking energy: -107.169 Base-Backbone interact. energy: -0.017 local terms energy: -105.397152 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -28.109 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: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -277.795336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.795336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.809936 (E_RNA) where: Base-Base interactions energy: -175.811 where: short stacking energy: -93.791 Base-Backbone interact. energy: -0.108 local terms energy: -101.890742 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -19.784 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -30.148 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: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -261.514648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.514648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.581717 (E_RNA) where: Base-Base interactions energy: -161.778 where: short stacking energy: -94.035 Base-Backbone interact. energy: -0.101 local terms energy: -99.703050 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -28.004 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: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -234.445990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.445990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.579721 (E_RNA) where: Base-Base interactions energy: -146.046 where: short stacking energy: -80.216 Base-Backbone interact. energy: -0.180 local terms energy: -88.354057 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -15.211 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: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -190.369914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.369914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.369914 (E_RNA) where: Base-Base interactions energy: -105.241 where: short stacking energy: -61.840 Base-Backbone interact. energy: -0.707 local terms energy: -84.422092 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -11.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -168.483879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.483879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.525899 (E_RNA) where: Base-Base interactions energy: -92.163 where: short stacking energy: -54.024 Base-Backbone interact. energy: -0.177 local terms energy: -76.186280 where: bonds (distance) C4'-P energy: -10.594 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -9.881 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: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -155.069569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.069569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.069569 (E_RNA) where: Base-Base interactions energy: -82.146 where: short stacking energy: -50.105 Base-Backbone interact. energy: -0.206 local terms energy: -72.717897 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: -5.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -122.107307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.107307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.483606 (E_RNA) where: Base-Base interactions energy: -47.076 where: short stacking energy: -34.251 Base-Backbone interact. energy: -0.364 local terms energy: -75.043395 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: -6.373 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: 9, replica: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -135.492184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.492184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.700522 (E_RNA) where: Base-Base interactions energy: -65.486 where: short stacking energy: -36.823 Base-Backbone interact. energy: -0.519 local terms energy: -69.695734 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: 2.433 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -130.454204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.454204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.503606 (E_RNA) where: Base-Base interactions energy: -57.615 where: short stacking energy: -28.318 Base-Backbone interact. energy: -0.354 local terms energy: -72.534900 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -4.747 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -287.266467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.266467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.281539 (E_RNA) where: Base-Base interactions energy: -183.606 where: short stacking energy: -105.884 Base-Backbone interact. energy: 0.506 local terms energy: -104.181789 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -26.530 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: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -258.303900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.303900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.326234 (E_RNA) where: Base-Base interactions energy: -156.893 where: short stacking energy: -79.515 Base-Backbone interact. energy: -0.136 local terms energy: -101.297799 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -24.502 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: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -281.499791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.499791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.500424 (E_RNA) where: Base-Base interactions energy: -173.180 where: short stacking energy: -92.954 Base-Backbone interact. energy: -0.005 local terms energy: -108.315784 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -27.297 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: 395 Temperature: 1.050000 Total energy: -250.732626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.732626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.905000 (E_RNA) where: Base-Base interactions energy: -149.883 where: short stacking energy: -78.173 Base-Backbone interact. energy: -0.137 local terms energy: -100.885147 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -24.173 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: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -198.680252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.680252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.680252 (E_RNA) where: Base-Base interactions energy: -109.777 where: short stacking energy: -68.415 Base-Backbone interact. energy: -0.143 local terms energy: -88.760617 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -16.800 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: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -173.787729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.787729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.787729 (E_RNA) where: Base-Base interactions energy: -97.465 where: short stacking energy: -49.265 Base-Backbone interact. energy: -0.160 local terms energy: -76.162706 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -17.078 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -7.456 tors. eta vs tors. theta energy: -12.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -169.759391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.759391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.045459 (E_RNA) where: Base-Base interactions energy: -80.356 where: short stacking energy: -56.811 Base-Backbone interact. energy: -0.621 local terms energy: -89.069094 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -13.222 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: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -148.121477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.121477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.121477 (E_RNA) where: Base-Base interactions energy: -74.551 where: short stacking energy: -52.410 Base-Backbone interact. energy: -0.213 local terms energy: -73.357690 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -13.181 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -10.986 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: 9, replica: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -132.198691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.198691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.198691 (E_RNA) where: Base-Base interactions energy: -66.306 where: short stacking energy: -33.167 Base-Backbone interact. energy: -0.654 local terms energy: -65.238292 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -0.649 Dist. restrs. and SS energy: 0.000 (S_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: 395 Temperature: 1.350000 Total energy: -144.019265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.019265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.019265 (E_RNA) where: Base-Base interactions energy: -75.977 where: short stacking energy: -48.788 Base-Backbone interact. energy: -0.078 local terms energy: -67.964443 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -10.454 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: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -287.883650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.883650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.923752 (E_RNA) where: Base-Base interactions energy: -183.053 where: short stacking energy: -100.554 Base-Backbone interact. energy: -0.019 local terms energy: -104.851379 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -26.747 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: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -289.082024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.082024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.108315 (E_RNA) where: Base-Base interactions energy: -183.253 where: short stacking energy: -110.538 Base-Backbone interact. energy: -0.001 local terms energy: -105.853675 where: bonds (distance) C4'-P energy: -13.073 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -30.061 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: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -262.803696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.803696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.808620 (E_RNA) where: Base-Base interactions energy: -166.263 where: short stacking energy: -94.353 Base-Backbone interact. energy: -0.084 local terms energy: -96.461018 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -26.253 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: 396 Temperature: 1.050000 Total energy: -261.643294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.643294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.643294 (E_RNA) where: Base-Base interactions energy: -163.012 where: short stacking energy: -95.948 Base-Backbone interact. energy: 0.671 local terms energy: -99.301869 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -24.176 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: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -183.609976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.609976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.776796 (E_RNA) where: Base-Base interactions energy: -102.281 where: short stacking energy: -63.826 Base-Backbone interact. energy: -0.536 local terms energy: -80.960605 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -9.783 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -176.367906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.367906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.396926 (E_RNA) where: Base-Base interactions energy: -99.066 where: short stacking energy: -52.742 Base-Backbone interact. energy: -0.792 local terms energy: -76.539221 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -10.584 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: 396 Temperature: 1.200000 Total energy: -155.628384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.628384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.668729 (E_RNA) where: Base-Base interactions energy: -81.236 where: short stacking energy: -53.161 Base-Backbone interact. energy: 2.168 local terms energy: -76.600986 where: bonds (distance) C4'-P energy: -10.038 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -9.681 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: 396 Temperature: 1.250000 Total energy: -157.507779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.507779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.519153 (E_RNA) where: Base-Base interactions energy: -87.446 where: short stacking energy: -60.845 Base-Backbone interact. energy: -0.056 local terms energy: -70.017371 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -12.183 flat angles P-C4'-P energy: -7.567 tors. eta vs tors. theta energy: -16.327 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: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -145.867111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.867111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.881495 (E_RNA) where: Base-Base interactions energy: -70.712 where: short stacking energy: -38.347 Base-Backbone interact. energy: -0.502 local terms energy: -74.667029 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -6.125 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: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -131.033584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.033584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.033584 (E_RNA) where: Base-Base interactions energy: -62.234 where: short stacking energy: -32.891 Base-Backbone interact. energy: 0.882 local terms energy: -69.681484 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: 4.637 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: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -295.102176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.102176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.145573 (E_RNA) where: Base-Base interactions energy: -184.613 where: short stacking energy: -104.162 Base-Backbone interact. energy: 0.153 local terms energy: -110.685536 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -31.275 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -287.469029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.469029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.500474 (E_RNA) where: Base-Base interactions energy: -183.236 where: short stacking energy: -98.680 Base-Backbone interact. energy: -0.096 local terms energy: -104.168200 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -31.676 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: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -269.054150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.054150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.230395 (E_RNA) where: Base-Base interactions energy: -168.791 where: short stacking energy: -90.508 Base-Backbone interact. energy: -0.256 local terms energy: -100.183041 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -28.035 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: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -255.221811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.221811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.223732 (E_RNA) where: Base-Base interactions energy: -155.030 where: short stacking energy: -91.833 Base-Backbone interact. energy: -0.004 local terms energy: -100.189980 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -26.075 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: 5, replica: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -168.244314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.244314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.433989 (E_RNA) where: Base-Base interactions energy: -87.786 where: short stacking energy: -59.723 Base-Backbone interact. energy: -0.793 local terms energy: -79.854266 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -8.870 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: 397 Temperature: 1.150000 Total energy: -158.353556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.353556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.518468 (E_RNA) where: Base-Base interactions energy: -86.572 where: short stacking energy: -45.302 Base-Backbone interact. energy: -0.703 local terms energy: -71.243690 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -12.555 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -11.690 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: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -179.214473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.214473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.214473 (E_RNA) where: Base-Base interactions energy: -102.600 where: short stacking energy: -62.778 Base-Backbone interact. energy: -0.011 local terms energy: -76.603717 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: -10.788 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: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -144.489347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.489347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.739805 (E_RNA) where: Base-Base interactions energy: -67.976 where: short stacking energy: -40.456 Base-Backbone interact. energy: 2.724 local terms energy: -79.487692 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -6.298 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: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -140.506235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.506235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.585394 (E_RNA) where: Base-Base interactions energy: -68.053 where: short stacking energy: -34.472 Base-Backbone interact. energy: -0.203 local terms energy: -72.329818 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -2.902 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -140.891395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.891395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.001581 (E_RNA) where: Base-Base interactions energy: -68.305 where: short stacking energy: -37.156 Base-Backbone interact. energy: -0.145 local terms energy: -72.551801 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -2.463 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -295.662719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.662719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.725880 (E_RNA) where: Base-Base interactions energy: -185.151 where: short stacking energy: -104.485 Base-Backbone interact. energy: -0.043 local terms energy: -110.531618 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -28.422 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: 398 Temperature: 0.950000 Total energy: -274.881299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.881299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.929103 (E_RNA) where: Base-Base interactions energy: -179.986 where: short stacking energy: -86.772 Base-Backbone interact. energy: -0.156 local terms energy: -94.787054 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -26.726 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: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -275.838343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.838343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.838343 (E_RNA) where: Base-Base interactions energy: -171.015 where: short stacking energy: -85.061 Base-Backbone interact. energy: -0.242 local terms energy: -104.581242 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -23.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -268.851938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.851938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.871133 (E_RNA) where: Base-Base interactions energy: -158.802 where: short stacking energy: -93.794 Base-Backbone interact. energy: -0.002 local terms energy: -110.066897 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -29.345 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: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -189.277224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.277224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.521544 (E_RNA) where: Base-Base interactions energy: -99.863 where: short stacking energy: -59.148 Base-Backbone interact. energy: -0.239 local terms energy: -89.420115 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -7.558 tors. eta vs tors. theta energy: -16.371 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -161.772294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.772294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.927427 (E_RNA) where: Base-Base interactions energy: -85.339 where: short stacking energy: -50.656 Base-Backbone interact. energy: -0.549 local terms energy: -76.039595 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -11.204 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -11.443 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: 398 Temperature: 1.200000 Total energy: -154.865575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.865575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.905205 (E_RNA) where: Base-Base interactions energy: -81.370 where: short stacking energy: -50.743 Base-Backbone interact. energy: 0.452 local terms energy: -73.987059 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -13.125 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -14.313 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: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -146.488338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.488338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.552342 (E_RNA) where: Base-Base interactions energy: -81.673 where: short stacking energy: -45.229 Base-Backbone interact. energy: 0.300 local terms energy: -65.178778 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -7.186 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: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -134.378368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.378368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.642288 (E_RNA) where: Base-Base interactions energy: -68.570 where: short stacking energy: -38.920 Base-Backbone interact. energy: -0.065 local terms energy: -66.007011 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -13.090 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -3.245 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -145.525850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.525850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.570334 (E_RNA) where: Base-Base interactions energy: -67.260 where: short stacking energy: -34.946 Base-Backbone interact. energy: -0.299 local terms energy: -78.011216 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -17.124 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -2.932 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: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -305.649497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.649497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.665427 (E_RNA) where: Base-Base interactions energy: -191.236 where: short stacking energy: -108.983 Base-Backbone interact. energy: -0.056 local terms energy: -114.373442 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -32.667 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: 399 Temperature: 0.950000 Total energy: -278.767696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.767696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.767696 (E_RNA) where: Base-Base interactions energy: -171.666 where: short stacking energy: -91.885 Base-Backbone interact. energy: -0.203 local terms energy: -106.898157 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -26.738 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: 3, replica: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -269.326815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.326815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.344382 (E_RNA) where: Base-Base interactions energy: -167.212 where: short stacking energy: -88.959 Base-Backbone interact. energy: -0.178 local terms energy: -101.954172 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -23.271 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: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -267.203120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.203120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.221536 (E_RNA) where: Base-Base interactions energy: -177.167 where: short stacking energy: -96.903 Base-Backbone interact. energy: 0.556 local terms energy: -90.610383 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -20.739 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: 399 Temperature: 1.100000 Total energy: -172.480316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.480316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.572146 (E_RNA) where: Base-Base interactions energy: -85.333 where: short stacking energy: -52.831 Base-Backbone interact. energy: -1.707 local terms energy: -85.531820 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -5.825 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: 1 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -162.073919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.073919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.073919 (E_RNA) where: Base-Base interactions energy: -85.441 where: short stacking energy: -53.167 Base-Backbone interact. energy: -0.116 local terms energy: -76.516183 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -11.985 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: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -175.401871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.401871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.401871 (E_RNA) where: Base-Base interactions energy: -95.418 where: short stacking energy: -50.191 Base-Backbone interact. energy: -0.511 local terms energy: -79.472476 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -13.796 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -7.923 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: 8, replica: 7 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -154.344695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.344695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.344695 (E_RNA) where: Base-Base interactions energy: -79.760 where: short stacking energy: -41.426 Base-Backbone interact. energy: -0.159 local terms energy: -74.426054 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -11.839 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -6.244 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -139.337133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.337133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.337133 (E_RNA) where: Base-Base interactions energy: -78.204 where: short stacking energy: -45.868 Base-Backbone interact. energy: 0.131 local terms energy: -61.263443 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -3.564 tors. eta vs tors. theta energy: -4.334 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: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -150.702583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.702583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.868642 (E_RNA) where: Base-Base interactions energy: -75.211 where: short stacking energy: -52.153 Base-Backbone interact. energy: 1.176 local terms energy: -76.833628 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -11.149 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -10.541 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -295.084968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.084968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.095302 (E_RNA) where: Base-Base interactions energy: -187.661 where: short stacking energy: -101.324 Base-Backbone interact. energy: -0.198 local terms energy: -107.235510 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -29.888 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: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -281.699381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.699381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.759564 (E_RNA) where: Base-Base interactions energy: -174.316 where: short stacking energy: -100.023 Base-Backbone interact. energy: -0.013 local terms energy: -107.430783 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -27.688 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: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -272.457260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.457260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.457260 (E_RNA) where: Base-Base interactions energy: -169.575 where: short stacking energy: -89.690 Base-Backbone interact. energy: -0.122 local terms energy: -102.759477 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -27.107 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: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -253.421710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.421710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.438512 (E_RNA) where: Base-Base interactions energy: -158.359 where: short stacking energy: -94.533 Base-Backbone interact. energy: 0.025 local terms energy: -95.104930 where: bonds (distance) C4'-P energy: -10.949 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -24.300 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: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -213.426398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.426398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.583699 (E_RNA) where: Base-Base interactions energy: -122.141 where: short stacking energy: -70.750 Base-Backbone interact. energy: 0.017 local terms energy: -91.460099 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -18.396 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: 6, replica: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -155.562823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.562823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.635072 (E_RNA) where: Base-Base interactions energy: -77.759 where: short stacking energy: -48.384 Base-Backbone interact. energy: -0.613 local terms energy: -77.263060 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -8.531 tors. eta vs tors. theta energy: -9.083 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: 7 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -177.632969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.632969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.639233 (E_RNA) where: Base-Base interactions energy: -89.151 where: short stacking energy: -58.535 Base-Backbone interact. energy: -0.081 local terms energy: -88.407399 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -17.894 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: 400 Temperature: 1.250000 Total energy: -142.898421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.898421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.904394 (E_RNA) where: Base-Base interactions energy: -70.846 where: short stacking energy: -42.492 Base-Backbone interact. energy: -0.230 local terms energy: -71.827882 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -1.134 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: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -141.903834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.903834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.903834 (E_RNA) where: Base-Base interactions energy: -74.334 where: short stacking energy: -38.447 Base-Backbone interact. energy: -0.093 local terms energy: -67.476844 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -1.491 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: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -128.345455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.345455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.358147 (E_RNA) where: Base-Base interactions energy: -75.542 where: short stacking energy: -38.368 Base-Backbone interact. energy: 0.300 local terms energy: -53.116823 where: bonds (distance) C4'-P energy: -11.416 bonds (distance) P-C4' energy: -12.297 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -7.796 tors. eta vs tors. theta energy: -2.439 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -286.648783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.648783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.655427 (E_RNA) where: Base-Base interactions energy: -176.101 where: short stacking energy: -89.784 Base-Backbone interact. energy: -0.160 local terms energy: -110.394351 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -30.901 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: 401 Temperature: 0.950000 Total energy: -272.359801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.359801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.379920 (E_RNA) where: Base-Base interactions energy: -164.859 where: short stacking energy: -86.522 Base-Backbone interact. energy: -0.034 local terms energy: -107.486872 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -23.767 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: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -280.588259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.588259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.603537 (E_RNA) where: Base-Base interactions energy: -175.637 where: short stacking energy: -103.637 Base-Backbone interact. energy: -0.232 local terms energy: -104.735091 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -29.004 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: 401 Temperature: 1.050000 Total energy: -263.741061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.741061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.810764 (E_RNA) where: Base-Base interactions energy: -161.274 where: short stacking energy: -87.394 Base-Backbone interact. energy: -0.046 local terms energy: -102.490756 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -24.873 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: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -191.255424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.255424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.275759 (E_RNA) where: Base-Base interactions energy: -118.290 where: short stacking energy: -60.391 Base-Backbone interact. energy: -0.590 local terms energy: -72.395508 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -13.344 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -9.567 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -174.535089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.535089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.663970 (E_RNA) where: Base-Base interactions energy: -91.466 where: short stacking energy: -58.116 Base-Backbone interact. energy: -0.456 local terms energy: -82.741580 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -9.313 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -169.028940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.028940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.037622 (E_RNA) where: Base-Base interactions energy: -98.671 where: short stacking energy: -56.808 Base-Backbone interact. energy: 0.512 local terms energy: -70.878347 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -5.804 tors. eta vs tors. theta energy: -9.673 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: 401 Temperature: 1.250000 Total energy: -129.527735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.527735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.527735 (E_RNA) where: Base-Base interactions energy: -66.760 where: short stacking energy: -36.894 Base-Backbone interact. energy: -0.348 local terms energy: -62.420246 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -12.938 flat angles P-C4'-P energy: -8.867 tors. eta vs tors. theta energy: 0.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -141.734625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.734625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.779362 (E_RNA) where: Base-Base interactions energy: -71.424 where: short stacking energy: -47.182 Base-Backbone interact. energy: -0.235 local terms energy: -70.120437 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -8.020 tors. eta vs tors. theta energy: -10.435 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: 401 Temperature: 1.350000 Total energy: -144.709943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.709943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.739876 (E_RNA) where: Base-Base interactions energy: -70.134 where: short stacking energy: -40.895 Base-Backbone interact. energy: -0.120 local terms energy: -74.484969 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -12.609 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -5.922 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -285.897629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.897629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.922148 (E_RNA) where: Base-Base interactions energy: -176.093 where: short stacking energy: -97.157 Base-Backbone interact. energy: -0.053 local terms energy: -109.776650 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -28.246 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: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -278.561311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.561311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.561311 (E_RNA) where: Base-Base interactions energy: -173.326 where: short stacking energy: -93.721 Base-Backbone interact. energy: -0.167 local terms energy: -105.068339 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -25.382 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: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -273.730770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.730770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.872476 (E_RNA) where: Base-Base interactions energy: -167.848 where: short stacking energy: -99.610 Base-Backbone interact. energy: 0.043 local terms energy: -106.066728 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -28.003 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -265.030406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.030406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.030406 (E_RNA) where: Base-Base interactions energy: -156.783 where: short stacking energy: -89.394 Base-Backbone interact. energy: -0.001 local terms energy: -108.246337 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -27.589 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: 5, replica: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -208.283883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.283883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.430394 (E_RNA) where: Base-Base interactions energy: -124.773 where: short stacking energy: -57.125 Base-Backbone interact. energy: -2.166 local terms energy: -81.491961 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -10.997 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -181.595192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.595192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.595192 (E_RNA) where: Base-Base interactions energy: -107.780 where: short stacking energy: -66.722 Base-Backbone interact. energy: -0.430 local terms energy: -73.385117 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -6.679 tors. eta vs tors. theta energy: -8.017 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -156.252057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.252057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.265275 (E_RNA) where: Base-Base interactions energy: -79.023 where: short stacking energy: -47.619 Base-Backbone interact. energy: -0.366 local terms energy: -76.876560 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -8.998 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -161.341221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.341221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.374845 (E_RNA) where: Base-Base interactions energy: -96.082 where: short stacking energy: -54.994 Base-Backbone interact. energy: -0.082 local terms energy: -65.210958 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -12.701 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -6.775 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: 402 Temperature: 1.300000 Total energy: -151.363040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.363040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.407127 (E_RNA) where: Base-Base interactions energy: -69.227 where: short stacking energy: -39.647 Base-Backbone interact. energy: -0.393 local terms energy: -81.788080 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -13.636 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -8.805 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: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -132.213131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.213131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.424806 (E_RNA) where: Base-Base interactions energy: -61.311 where: short stacking energy: -31.267 Base-Backbone interact. energy: -0.175 local terms energy: -70.938286 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: 1.714 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -287.674752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.674752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.689325 (E_RNA) where: Base-Base interactions energy: -182.105 where: short stacking energy: -103.030 Base-Backbone interact. energy: -0.013 local terms energy: -105.570670 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -24.173 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -283.737614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.737614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.971097 (E_RNA) where: Base-Base interactions energy: -171.647 where: short stacking energy: -101.169 Base-Backbone interact. energy: -0.262 local terms energy: -112.062111 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -29.170 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -283.422886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.422886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.468002 (E_RNA) where: Base-Base interactions energy: -179.275 where: short stacking energy: -99.628 Base-Backbone interact. energy: -0.035 local terms energy: -104.158827 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -30.773 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: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -252.419642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.419642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.419642 (E_RNA) where: Base-Base interactions energy: -153.730 where: short stacking energy: -77.142 Base-Backbone interact. energy: -0.140 local terms energy: -98.549731 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -22.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -201.851061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.851061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.860629 (E_RNA) where: Base-Base interactions energy: -125.700 where: short stacking energy: -61.506 Base-Backbone interact. energy: -0.688 local terms energy: -75.471651 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -7.059 tors. eta vs tors. theta energy: -12.467 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: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -186.725670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.725670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.725670 (E_RNA) where: Base-Base interactions energy: -96.943 where: short stacking energy: -53.831 Base-Backbone interact. energy: -0.244 local terms energy: -89.539614 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -13.263 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -152.781434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.781434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.886467 (E_RNA) where: Base-Base interactions energy: -83.855 where: short stacking energy: -54.641 Base-Backbone interact. energy: 1.558 local terms energy: -70.589892 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -4.433 tors. eta vs tors. theta energy: -9.837 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -145.649902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.649902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.684442 (E_RNA) where: Base-Base interactions energy: -72.012 where: short stacking energy: -44.794 Base-Backbone interact. energy: -0.187 local terms energy: -73.485302 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -4.888 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: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -139.972011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.972011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.972011 (E_RNA) where: Base-Base interactions energy: -70.254 where: short stacking energy: -50.539 Base-Backbone interact. energy: -0.909 local terms energy: -68.808822 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -11.481 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -6.763 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: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -145.333555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.333555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.333555 (E_RNA) where: Base-Base interactions energy: -85.918 where: short stacking energy: -57.242 Base-Backbone interact. energy: 0.887 local terms energy: -60.302613 where: bonds (distance) C4'-P energy: -9.870 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -6.819 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -12.475 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: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -278.275087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.275087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.423857 (E_RNA) where: Base-Base interactions energy: -180.784 where: short stacking energy: -89.859 Base-Backbone interact. energy: -0.646 local terms energy: -96.993834 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -23.530 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: 5 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -264.044765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.044765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.056757 (E_RNA) where: Base-Base interactions energy: -162.164 where: short stacking energy: -86.603 Base-Backbone interact. energy: -0.074 local terms energy: -101.817938 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -22.640 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: 404 Temperature: 1.000000 Total energy: -275.072899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.072899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.072899 (E_RNA) where: Base-Base interactions energy: -175.566 where: short stacking energy: -87.872 Base-Backbone interact. energy: 0.259 local terms energy: -99.766158 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -26.209 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: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -265.215666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.215666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.295358 (E_RNA) where: Base-Base interactions energy: -166.370 where: short stacking energy: -94.983 Base-Backbone interact. energy: -0.075 local terms energy: -99.850213 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -24.230 Dist. restrs. and SS energy: 1.080 (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: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -227.052663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.052663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.052663 (E_RNA) where: Base-Base interactions energy: -127.467 where: short stacking energy: -69.152 Base-Backbone interact. energy: -0.253 local terms energy: -99.332465 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -20.478 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: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -179.944343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.944343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.956760 (E_RNA) where: Base-Base interactions energy: -96.834 where: short stacking energy: -56.010 Base-Backbone interact. energy: -0.247 local terms energy: -82.875758 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -11.229 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: 404 Temperature: 1.200000 Total energy: -151.532929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.532929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.563355 (E_RNA) where: Base-Base interactions energy: -82.710 where: short stacking energy: -50.731 Base-Backbone interact. energy: -0.016 local terms energy: -68.837281 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -10.948 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -11.200 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: 404 Temperature: 1.250000 Total energy: -143.371096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.371096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.397351 (E_RNA) where: Base-Base interactions energy: -74.236 where: short stacking energy: -41.189 Base-Backbone interact. energy: -0.387 local terms energy: -68.774040 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: 0.796 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: 404 Temperature: 1.300000 Total energy: -143.437455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.437455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.437455 (E_RNA) where: Base-Base interactions energy: -81.666 where: short stacking energy: -47.379 Base-Backbone interact. energy: 0.599 local terms energy: -62.370699 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -9.872 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -7.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -136.559332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.559332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.744034 (E_RNA) where: Base-Base interactions energy: -76.491 where: short stacking energy: -41.055 Base-Backbone interact. energy: -0.342 local terms energy: -59.910691 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -0.635 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -288.552280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.552280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.552280 (E_RNA) where: Base-Base interactions energy: -183.056 where: short stacking energy: -98.909 Base-Backbone interact. energy: -0.017 local terms energy: -105.478723 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -26.832 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -277.712796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.712796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.712796 (E_RNA) where: Base-Base interactions energy: -163.903 where: short stacking energy: -95.826 Base-Backbone interact. energy: -0.008 local terms energy: -113.801999 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -29.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -255.738217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.738217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.822760 (E_RNA) where: Base-Base interactions energy: -157.011 where: short stacking energy: -81.462 Base-Backbone interact. energy: -0.585 local terms energy: -98.226302 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -21.604 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: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -237.332855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.332855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.374972 (E_RNA) where: Base-Base interactions energy: -146.512 where: short stacking energy: -78.107 Base-Backbone interact. energy: -0.012 local terms energy: -90.851377 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -17.997 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: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -240.477064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.477064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.477064 (E_RNA) where: Base-Base interactions energy: -147.179 where: short stacking energy: -79.095 Base-Backbone interact. energy: -0.009 local terms energy: -93.288287 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -25.355 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: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -173.264272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.264272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.297801 (E_RNA) where: Base-Base interactions energy: -95.355 where: short stacking energy: -50.273 Base-Backbone interact. energy: -0.528 local terms energy: -77.415270 where: bonds (distance) C4'-P energy: -8.881 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -14.305 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -159.170493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.170493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.205571 (E_RNA) where: Base-Base interactions energy: -83.541 where: short stacking energy: -56.361 Base-Backbone interact. energy: -0.212 local terms energy: -75.452171 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -9.267 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: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -151.576497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.576497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.628138 (E_RNA) where: Base-Base interactions energy: -75.446 where: short stacking energy: -44.918 Base-Backbone interact. energy: -0.094 local terms energy: -76.088814 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -7.400 tors. eta vs tors. theta energy: -12.882 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: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -147.257000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.257000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.444769 (E_RNA) where: Base-Base interactions energy: -84.314 where: short stacking energy: -53.752 Base-Backbone interact. energy: 1.508 local terms energy: -64.638054 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -11.269 flat angles P-C4'-P energy: -7.277 tors. eta vs tors. theta energy: -5.590 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -134.446319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.446319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.446319 (E_RNA) where: Base-Base interactions energy: -70.873 where: short stacking energy: -41.644 Base-Backbone interact. energy: -0.150 local terms energy: -63.423278 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: 1.894 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: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -292.732694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.732694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.827969 (E_RNA) where: Base-Base interactions energy: -177.127 where: short stacking energy: -103.988 Base-Backbone interact. energy: -0.008 local terms energy: -115.693153 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -32.371 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: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -275.708891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.708891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.713215 (E_RNA) where: Base-Base interactions energy: -173.369 where: short stacking energy: -92.378 Base-Backbone interact. energy: -0.726 local terms energy: -101.618600 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -22.563 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: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -257.158543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.158543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.193431 (E_RNA) where: Base-Base interactions energy: -147.309 where: short stacking energy: -81.517 Base-Backbone interact. energy: -0.322 local terms energy: -109.562331 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -23.515 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: 406 Temperature: 1.050000 Total energy: -215.769798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.769798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.118040 (E_RNA) where: Base-Base interactions energy: -126.821 where: short stacking energy: -66.528 Base-Backbone interact. energy: -0.680 local terms energy: -88.616701 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -14.634 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: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -243.351203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.351203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.430318 (E_RNA) where: Base-Base interactions energy: -152.244 where: short stacking energy: -82.092 Base-Backbone interact. energy: -0.086 local terms energy: -91.101019 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -21.461 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -169.344427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.344427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.344427 (E_RNA) where: Base-Base interactions energy: -87.261 where: short stacking energy: -46.128 Base-Backbone interact. energy: -0.116 local terms energy: -81.967611 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -8.410 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: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -151.676422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.676422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.712633 (E_RNA) where: Base-Base interactions energy: -85.696 where: short stacking energy: -56.434 Base-Backbone interact. energy: -0.160 local terms energy: -65.856266 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -12.184 flat angles P-C4'-P energy: -7.711 tors. eta vs tors. theta energy: -3.966 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: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -152.039624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.039624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.133196 (E_RNA) where: Base-Base interactions energy: -84.672 where: short stacking energy: -57.227 Base-Backbone interact. energy: -0.163 local terms energy: -67.298423 where: bonds (distance) C4'-P energy: -11.972 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -7.520 tors. eta vs tors. theta energy: -4.411 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: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -150.604468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.604468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.665269 (E_RNA) where: Base-Base interactions energy: -79.297 where: short stacking energy: -47.386 Base-Backbone interact. energy: -0.207 local terms energy: -71.161115 where: bonds (distance) C4'-P energy: -11.852 bonds (distance) P-C4' energy: -16.704 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -6.828 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -133.512461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.512461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.526712 (E_RNA) where: Base-Base interactions energy: -67.470 where: short stacking energy: -41.549 Base-Backbone interact. energy: -0.340 local terms energy: -65.716653 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -4.865 tors. eta vs tors. theta energy: -2.208 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: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -289.063218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.063218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.063218 (E_RNA) where: Base-Base interactions energy: -181.564 where: short stacking energy: -92.489 Base-Backbone interact. energy: -0.136 local terms energy: -107.362856 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -24.618 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: 2, replica: 3 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -269.371148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.371148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.371148 (E_RNA) where: Base-Base interactions energy: -165.177 where: short stacking energy: -91.559 Base-Backbone interact. energy: -0.074 local terms energy: -104.120554 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -25.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -261.619427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.619427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.619427 (E_RNA) where: Base-Base interactions energy: -166.204 where: short stacking energy: -92.525 Base-Backbone interact. energy: 0.600 local terms energy: -96.014586 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -29.852 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: 4, replica: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -260.627284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.627284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.692700 (E_RNA) where: Base-Base interactions energy: -162.981 where: short stacking energy: -86.024 Base-Backbone interact. energy: -0.922 local terms energy: -96.789650 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -23.479 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: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -212.325936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.325936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.327505 (E_RNA) where: Base-Base interactions energy: -135.955 where: short stacking energy: -70.281 Base-Backbone interact. energy: -0.264 local terms energy: -76.108272 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -5.918 tors. eta vs tors. theta energy: -13.470 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -185.930107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.930107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.995280 (E_RNA) where: Base-Base interactions energy: -104.115 where: short stacking energy: -69.517 Base-Backbone interact. energy: -0.136 local terms energy: -81.744873 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -9.034 tors. eta vs tors. theta energy: -13.995 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: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -162.956928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.956928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.066908 (E_RNA) where: Base-Base interactions energy: -85.137 where: short stacking energy: -42.695 Base-Backbone interact. energy: -0.110 local terms energy: -77.820241 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -9.847 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: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -151.638828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.638828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.638828 (E_RNA) where: Base-Base interactions energy: -78.406 where: short stacking energy: -47.317 Base-Backbone interact. energy: -0.073 local terms energy: -73.159932 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -7.631 tors. eta vs tors. theta energy: -7.605 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: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -136.790451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.790451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.838669 (E_RNA) where: Base-Base interactions energy: -68.420 where: short stacking energy: -35.455 Base-Backbone interact. energy: -0.340 local terms energy: -68.078699 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: 3.620 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: 407 Temperature: 1.350000 Total energy: -128.280526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.280526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.371032 (E_RNA) where: Base-Base interactions energy: -58.032 where: short stacking energy: -33.271 Base-Backbone interact. energy: 1.211 local terms energy: -71.550510 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: 0.222 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -291.740666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.740666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.740666 (E_RNA) where: Base-Base interactions energy: -182.108 where: short stacking energy: -98.880 Base-Backbone interact. energy: -0.001 local terms energy: -109.632477 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -28.154 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: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -279.175580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.175580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.184147 (E_RNA) where: Base-Base interactions energy: -168.458 where: short stacking energy: -86.016 Base-Backbone interact. energy: -0.486 local terms energy: -110.239650 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -31.214 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: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -262.839477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.839477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.839477 (E_RNA) where: Base-Base interactions energy: -167.735 where: short stacking energy: -91.921 Base-Backbone interact. energy: -0.075 local terms energy: -95.030026 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -21.057 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: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -267.365319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.365319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.417219 (E_RNA) where: Base-Base interactions energy: -164.276 where: short stacking energy: -90.709 Base-Backbone interact. energy: -0.484 local terms energy: -102.656761 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -26.945 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: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -228.860295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.860295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.906450 (E_RNA) where: Base-Base interactions energy: -135.143 where: short stacking energy: -78.655 Base-Backbone interact. energy: -0.127 local terms energy: -93.636427 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -16.967 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -173.628489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.628489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.628489 (E_RNA) where: Base-Base interactions energy: -96.071 where: short stacking energy: -58.302 Base-Backbone interact. energy: 2.510 local terms energy: -80.066719 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -11.367 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: 7, replica: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -154.230608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.230608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.234290 (E_RNA) where: Base-Base interactions energy: -78.771 where: short stacking energy: -52.143 Base-Backbone interact. energy: -0.867 local terms energy: -74.596301 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -2.240 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: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -155.865144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.865144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.865144 (E_RNA) where: Base-Base interactions energy: -82.645 where: short stacking energy: -44.763 Base-Backbone interact. energy: 1.935 local terms energy: -75.155489 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: -7.220 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: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -139.843138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.843138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.843138 (E_RNA) where: Base-Base interactions energy: -74.082 where: short stacking energy: -37.962 Base-Backbone interact. energy: 0.526 local terms energy: -66.287050 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -13.333 flat angles P-C4'-P energy: -7.245 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: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -152.517444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.517444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.523572 (E_RNA) where: Base-Base interactions energy: -79.821 where: short stacking energy: -50.707 Base-Backbone interact. energy: 0.941 local terms energy: -73.643800 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -14.779 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -10.564 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: 409 Temperature: 0.900000 Total energy: -291.332355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.332355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.631302 (E_RNA) where: Base-Base interactions energy: -175.262 where: short stacking energy: -99.288 Base-Backbone interact. energy: -0.524 local terms energy: -115.845920 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -30.226 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: 2, replica: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -278.849372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.849372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.853663 (E_RNA) where: Base-Base interactions energy: -172.230 where: short stacking energy: -95.282 Base-Backbone interact. energy: -0.114 local terms energy: -106.510387 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -31.306 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: 409 Temperature: 1.000000 Total energy: -269.776840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.776840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.805594 (E_RNA) where: Base-Base interactions energy: -169.065 where: short stacking energy: -94.854 Base-Backbone interact. energy: -0.039 local terms energy: -100.701825 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -30.143 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -257.599814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.599814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.605804 (E_RNA) where: Base-Base interactions energy: -166.356 where: short stacking energy: -82.896 Base-Backbone interact. energy: -1.140 local terms energy: -90.109962 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -23.132 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: 409 Temperature: 1.100000 Total energy: -217.446583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.446583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.836380 (E_RNA) where: Base-Base interactions energy: -135.962 where: short stacking energy: -65.332 Base-Backbone interact. energy: -0.059 local terms energy: -81.815380 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -13.475 flat angles P-C4'-P energy: -7.683 tors. eta vs tors. theta energy: -20.642 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: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -171.789111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.789111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.111701 (E_RNA) where: Base-Base interactions energy: -93.123 where: short stacking energy: -64.178 Base-Backbone interact. energy: -0.250 local terms energy: -78.738880 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -7.489 tors. eta vs tors. theta energy: -16.458 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -165.552663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.552663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.588767 (E_RNA) where: Base-Base interactions energy: -93.531 where: short stacking energy: -54.699 Base-Backbone interact. energy: -0.236 local terms energy: -71.822169 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -14.178 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -13.609 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: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -163.107746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.107746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.148666 (E_RNA) where: Base-Base interactions energy: -83.022 where: short stacking energy: -49.999 Base-Backbone interact. energy: -0.166 local terms energy: -79.960016 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -8.748 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: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -149.088820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.088820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.401709 (E_RNA) where: Base-Base interactions energy: -75.103 where: short stacking energy: -43.557 Base-Backbone interact. energy: 2.093 local terms energy: -76.391536 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -4.074 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: 10, replica: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -136.564334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.564334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.600990 (E_RNA) where: Base-Base interactions energy: -75.892 where: short stacking energy: -40.345 Base-Backbone interact. energy: -0.599 local terms energy: -60.109908 where: bonds (distance) C4'-P energy: -8.282 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -5.853 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: 410 Temperature: 0.900000 Total energy: -279.249457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.249457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.323226 (E_RNA) where: Base-Base interactions energy: -169.614 where: short stacking energy: -95.385 Base-Backbone interact. energy: -0.006 local terms energy: -109.703447 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -27.822 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: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -272.615386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.615386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.744761 (E_RNA) where: Base-Base interactions energy: -160.700 where: short stacking energy: -87.131 Base-Backbone interact. energy: -0.008 local terms energy: -112.036018 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -26.517 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -266.399699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.399699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.399699 (E_RNA) where: Base-Base interactions energy: -169.839 where: short stacking energy: -95.308 Base-Backbone interact. energy: -0.015 local terms energy: -96.545636 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -26.960 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: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -263.318266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.318266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.425836 (E_RNA) where: Base-Base interactions energy: -167.559 where: short stacking energy: -87.441 Base-Backbone interact. energy: 0.045 local terms energy: -95.912202 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -27.515 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: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -218.877454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.877454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.926024 (E_RNA) where: Base-Base interactions energy: -138.370 where: short stacking energy: -82.431 Base-Backbone interact. energy: -0.403 local terms energy: -80.153732 where: bonds (distance) C4'-P energy: -11.491 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -16.063 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -171.808460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.808460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.808460 (E_RNA) where: Base-Base interactions energy: -95.097 where: short stacking energy: -59.811 Base-Backbone interact. energy: 1.346 local terms energy: -78.056655 where: bonds (distance) C4'-P energy: -12.588 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -13.862 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: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -175.721439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.721439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.724108 (E_RNA) where: Base-Base interactions energy: -102.720 where: short stacking energy: -67.006 Base-Backbone interact. energy: -0.104 local terms energy: -72.900118 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -11.658 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -14.105 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: 410 Temperature: 1.250000 Total energy: -151.761512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.761512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.761512 (E_RNA) where: Base-Base interactions energy: -85.111 where: short stacking energy: -50.387 Base-Backbone interact. energy: -1.762 local terms energy: -64.888328 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -13.916 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -1.682 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: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -151.169473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.169473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.171066 (E_RNA) where: Base-Base interactions energy: -81.841 where: short stacking energy: -47.282 Base-Backbone interact. energy: 0.516 local terms energy: -69.845513 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -1.903 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: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -103.179984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.179984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.653074 (E_RNA) where: Base-Base interactions energy: -48.098 where: short stacking energy: -34.629 Base-Backbone interact. energy: -0.383 local terms energy: -56.171985 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -8.577 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: 2.935 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -293.125461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.125461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.125461 (E_RNA) where: Base-Base interactions energy: -182.156 where: short stacking energy: -106.755 Base-Backbone interact. energy: -0.010 local terms energy: -110.959508 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -30.763 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: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -261.850479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.850479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.878316 (E_RNA) where: Base-Base interactions energy: -159.924 where: short stacking energy: -81.795 Base-Backbone interact. energy: -0.038 local terms energy: -101.915880 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -23.714 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: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -276.941557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.941557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.999296 (E_RNA) where: Base-Base interactions energy: -166.113 where: short stacking energy: -96.023 Base-Backbone interact. energy: -0.224 local terms energy: -110.662569 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -30.177 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: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -271.974439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.974439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.988922 (E_RNA) where: Base-Base interactions energy: -177.047 where: short stacking energy: -91.778 Base-Backbone interact. energy: -0.691 local terms energy: -94.250442 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -8.031 tors. eta vs tors. theta energy: -28.659 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -231.073159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.073159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.105674 (E_RNA) where: Base-Base interactions energy: -142.824 where: short stacking energy: -84.627 Base-Backbone interact. energy: -0.269 local terms energy: -88.012480 where: bonds (distance) C4'-P energy: -10.006 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -17.938 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: 411 Temperature: 1.150000 Total energy: -157.769053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.769053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.827349 (E_RNA) where: Base-Base interactions energy: -73.161 where: short stacking energy: -44.212 Base-Backbone interact. energy: -0.100 local terms energy: -84.565910 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -12.993 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: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -149.819909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.819909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.903389 (E_RNA) where: Base-Base interactions energy: -69.716 where: short stacking energy: -44.540 Base-Backbone interact. energy: 1.627 local terms energy: -81.814016 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -7.268 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: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -173.250649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.250649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.492902 (E_RNA) where: Base-Base interactions energy: -92.949 where: short stacking energy: -55.283 Base-Backbone interact. energy: -0.238 local terms energy: -80.305220 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -15.928 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -10.224 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -149.895028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.895028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.895028 (E_RNA) where: Base-Base interactions energy: -73.436 where: short stacking energy: -43.823 Base-Backbone interact. energy: -0.090 local terms energy: -76.368881 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -9.914 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: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -117.469493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.469493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.809864 (E_RNA) where: Base-Base interactions energy: -60.626 where: short stacking energy: -47.276 Base-Backbone interact. energy: -0.381 local terms energy: -57.803039 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -10.799 flat angles P-C4'-P energy: -7.237 tors. eta vs tors. theta energy: -6.879 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -281.566837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.566837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.566837 (E_RNA) where: Base-Base interactions energy: -174.898 where: short stacking energy: -94.082 Base-Backbone interact. energy: -0.312 local terms energy: -106.356762 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -28.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -279.230990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.230990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.317581 (E_RNA) where: Base-Base interactions energy: -177.205 where: short stacking energy: -99.141 Base-Backbone interact. energy: -0.210 local terms energy: -101.902290 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -31.028 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: 3, replica: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -287.765239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.765239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.780048 (E_RNA) where: Base-Base interactions energy: -176.455 where: short stacking energy: -96.395 Base-Backbone interact. energy: -0.049 local terms energy: -111.276040 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -29.019 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: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -257.818604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.818604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.855724 (E_RNA) where: Base-Base interactions energy: -166.543 where: short stacking energy: -83.712 Base-Backbone interact. energy: -0.093 local terms energy: -91.219513 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -20.115 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: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -211.302244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.302244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.302244 (E_RNA) where: Base-Base interactions energy: -117.385 where: short stacking energy: -58.569 Base-Backbone interact. energy: 1.006 local terms energy: -94.923841 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -16.435 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: 6, replica: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -169.649044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.649044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.716449 (E_RNA) where: Base-Base interactions energy: -83.859 where: short stacking energy: -58.782 Base-Backbone interact. energy: -0.050 local terms energy: -85.807782 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -9.051 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: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -163.874506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.874506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.148163 (E_RNA) where: Base-Base interactions energy: -89.438 where: short stacking energy: -58.357 Base-Backbone interact. energy: 0.508 local terms energy: -75.217505 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -12.725 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -10.266 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: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -160.267746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.267746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.298765 (E_RNA) where: Base-Base interactions energy: -82.337 where: short stacking energy: -47.545 Base-Backbone interact. energy: -0.109 local terms energy: -77.852923 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -8.506 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: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -141.924438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.924438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.004467 (E_RNA) where: Base-Base interactions energy: -70.593 where: short stacking energy: -41.404 Base-Backbone interact. energy: -0.278 local terms energy: -71.133437 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -7.509 tors. eta vs tors. theta energy: -5.373 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: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -125.711064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.711064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.166030 (E_RNA) where: Base-Base interactions energy: -63.020 where: short stacking energy: -49.375 Base-Backbone interact. energy: -0.213 local terms energy: -62.933157 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -14.938 flat angles C4'-P-C4' energy: -12.927 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -7.431 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: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -276.304400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.304400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.334846 (E_RNA) where: Base-Base interactions energy: -171.472 where: short stacking energy: -93.983 Base-Backbone interact. energy: -0.166 local terms energy: -104.696132 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -25.920 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: 413 Temperature: 0.950000 Total energy: -297.582966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.582966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.691144 (E_RNA) where: Base-Base interactions energy: -186.512 where: short stacking energy: -104.419 Base-Backbone interact. energy: -0.030 local terms energy: -111.149058 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -29.864 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: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -282.653459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.653459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.716434 (E_RNA) where: Base-Base interactions energy: -173.437 where: short stacking energy: -92.374 Base-Backbone interact. energy: -0.018 local terms energy: -109.261948 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -27.863 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -220.740211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.740211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.740211 (E_RNA) where: Base-Base interactions energy: -133.405 where: short stacking energy: -67.246 Base-Backbone interact. energy: -0.373 local terms energy: -86.962740 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: -12.268 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: 5, replica: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -239.665394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.665394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.721608 (E_RNA) where: Base-Base interactions energy: -145.900 where: short stacking energy: -77.685 Base-Backbone interact. energy: -0.220 local terms energy: -93.601037 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -18.493 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -179.099375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.099375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.108329 (E_RNA) where: Base-Base interactions energy: -106.638 where: short stacking energy: -55.423 Base-Backbone interact. energy: -1.648 local terms energy: -70.822308 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -12.941 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -10.810 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: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -177.965002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.965002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.111078 (E_RNA) where: Base-Base interactions energy: -94.116 where: short stacking energy: -52.674 Base-Backbone interact. energy: -0.174 local terms energy: -83.821108 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -13.756 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -156.152422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.152422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.238481 (E_RNA) where: Base-Base interactions energy: -80.716 where: short stacking energy: -41.912 Base-Backbone interact. energy: 1.540 local terms energy: -77.062489 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -4.090 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: 413 Temperature: 1.300000 Total energy: -143.279637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.279637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.285168 (E_RNA) where: Base-Base interactions energy: -75.502 where: short stacking energy: -37.657 Base-Backbone interact. energy: -0.176 local terms energy: -67.607684 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -15.379 flat angles P-C4'-P energy: -7.050 tors. eta vs tors. theta energy: -8.241 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: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -123.562931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.562931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.617216 (E_RNA) where: Base-Base interactions energy: -63.237 where: short stacking energy: -36.608 Base-Backbone interact. energy: -0.535 local terms energy: -59.845281 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -13.285 flat angles P-C4'-P energy: -8.124 tors. eta vs tors. theta energy: -1.118 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: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -313.029647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.029647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.029647 (E_RNA) where: Base-Base interactions energy: -198.303 where: short stacking energy: -108.092 Base-Backbone interact. energy: -0.009 local terms energy: -114.717856 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -29.641 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: 2, replica: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -281.680877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.680877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.680877 (E_RNA) where: Base-Base interactions energy: -178.959 where: short stacking energy: -98.529 Base-Backbone interact. energy: -0.469 local terms energy: -102.252901 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -28.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -272.127299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.127299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.127299 (E_RNA) where: Base-Base interactions energy: -173.372 where: short stacking energy: -90.079 Base-Backbone interact. energy: 0.676 local terms energy: -99.430899 where: bonds (distance) C4'-P energy: -10.679 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -23.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -211.238314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.238314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.332280 (E_RNA) where: Base-Base interactions energy: -122.465 where: short stacking energy: -64.372 Base-Backbone interact. energy: -0.898 local terms energy: -87.969494 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -14.085 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: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -233.035898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.035898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.035898 (E_RNA) where: Base-Base interactions energy: -144.773 where: short stacking energy: -81.353 Base-Backbone interact. energy: -0.147 local terms energy: -88.115264 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -20.567 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: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -179.945549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.945549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.945549 (E_RNA) where: Base-Base interactions energy: -101.392 where: short stacking energy: -56.903 Base-Backbone interact. energy: 0.143 local terms energy: -78.696783 where: bonds (distance) C4'-P energy: -11.068 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -13.994 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: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -157.849265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.849265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.958102 (E_RNA) where: Base-Base interactions energy: -87.822 where: short stacking energy: -56.102 Base-Backbone interact. energy: 0.446 local terms energy: -70.581601 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -15.360 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -8.136 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: 8, replica: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -176.158984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.158984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.200753 (E_RNA) where: Base-Base interactions energy: -92.026 where: short stacking energy: -42.087 Base-Backbone interact. energy: -0.463 local terms energy: -83.711444 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -9.570 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: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -152.994434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.994434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.086600 (E_RNA) where: Base-Base interactions energy: -81.080 where: short stacking energy: -44.240 Base-Backbone interact. energy: -0.236 local terms energy: -71.770999 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -7.170 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: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -140.488442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.488442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.488442 (E_RNA) where: Base-Base interactions energy: -79.757 where: short stacking energy: -39.791 Base-Backbone interact. energy: -0.196 local terms energy: -60.536273 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -14.735 flat angles C4'-P-C4' energy: -11.218 flat angles P-C4'-P energy: -8.505 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: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -290.662833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.662833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.662833 (E_RNA) where: Base-Base interactions energy: -181.566 where: short stacking energy: -100.849 Base-Backbone interact. energy: -0.005 local terms energy: -109.091592 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -30.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -290.660499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.660499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.660499 (E_RNA) where: Base-Base interactions energy: -183.839 where: short stacking energy: -102.755 Base-Backbone interact. energy: -0.067 local terms energy: -106.754683 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -28.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -284.142794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.142794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.142794 (E_RNA) where: Base-Base interactions energy: -181.517 where: short stacking energy: -97.332 Base-Backbone interact. energy: 0.448 local terms energy: -103.073861 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -29.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -258.594021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.594021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.639352 (E_RNA) where: Base-Base interactions energy: -153.923 where: short stacking energy: -82.028 Base-Backbone interact. energy: -0.095 local terms energy: -104.621355 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -25.772 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: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -205.723116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.723116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.740531 (E_RNA) where: Base-Base interactions energy: -119.776 where: short stacking energy: -54.429 Base-Backbone interact. energy: 0.210 local terms energy: -86.174599 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -8.783 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: 6, replica: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -180.506537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.506537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.557433 (E_RNA) where: Base-Base interactions energy: -92.090 where: short stacking energy: -50.153 Base-Backbone interact. energy: -0.283 local terms energy: -88.185365 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -14.412 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -154.242017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.242017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.267821 (E_RNA) where: Base-Base interactions energy: -86.317 where: short stacking energy: -43.964 Base-Backbone interact. energy: -0.659 local terms energy: -67.291907 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -14.997 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: 0.378 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: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -165.270766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.270766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.312111 (E_RNA) where: Base-Base interactions energy: -90.611 where: short stacking energy: -52.171 Base-Backbone interact. energy: -0.133 local terms energy: -74.568246 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -8.913 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: 415 Temperature: 1.300000 Total energy: -137.860126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.860126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.902874 (E_RNA) where: Base-Base interactions energy: -74.609 where: short stacking energy: -34.755 Base-Backbone interact. energy: -0.496 local terms energy: -62.798245 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -7.772 tors. eta vs tors. theta energy: -1.650 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: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -135.622149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.622149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.780542 (E_RNA) where: Base-Base interactions energy: -67.503 where: short stacking energy: -39.970 Base-Backbone interact. energy: -0.784 local terms energy: -67.493232 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -5.540 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: 416 Temperature: 0.900000 Total energy: -306.649441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.649441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.649441 (E_RNA) where: Base-Base interactions energy: -192.563 where: short stacking energy: -107.211 Base-Backbone interact. energy: -0.025 local terms energy: -114.062020 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -31.972 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: 2, replica: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -292.608846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.608846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.624585 (E_RNA) where: Base-Base interactions energy: -188.629 where: short stacking energy: -102.683 Base-Backbone interact. energy: -0.157 local terms energy: -103.838749 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -29.610 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: 416 Temperature: 1.000000 Total energy: -291.086317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.086317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.097414 (E_RNA) where: Base-Base interactions energy: -183.659 where: short stacking energy: -88.224 Base-Backbone interact. energy: -0.003 local terms energy: -107.435690 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -32.679 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -247.046892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.046892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.143223 (E_RNA) where: Base-Base interactions energy: -147.587 where: short stacking energy: -81.995 Base-Backbone interact. energy: -0.184 local terms energy: -99.371631 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -22.192 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: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -218.963401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.963401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.991482 (E_RNA) where: Base-Base interactions energy: -133.364 where: short stacking energy: -75.650 Base-Backbone interact. energy: -0.400 local terms energy: -85.227771 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -20.479 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: 9 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -191.545374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.545374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.567505 (E_RNA) where: Base-Base interactions energy: -112.869 where: short stacking energy: -63.633 Base-Backbone interact. energy: -0.567 local terms energy: -78.131465 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -10.253 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: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -199.385041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.385041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.394380 (E_RNA) where: Base-Base interactions energy: -116.074 where: short stacking energy: -66.287 Base-Backbone interact. energy: 1.125 local terms energy: -84.445599 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -18.311 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: 416 Temperature: 1.250000 Total energy: -167.034739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.034739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.052571 (E_RNA) where: Base-Base interactions energy: -96.325 where: short stacking energy: -56.394 Base-Backbone interact. energy: 0.124 local terms energy: -70.852203 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -15.002 flat angles P-C4'-P energy: -8.570 tors. eta vs tors. theta energy: -12.146 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: 416 Temperature: 1.300000 Total energy: -139.438148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.438148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.438148 (E_RNA) where: Base-Base interactions energy: -75.212 where: short stacking energy: -49.263 Base-Backbone interact. energy: -0.262 local terms energy: -63.964160 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -13.993 flat angles C4'-P-C4' energy: -10.673 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -11.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -137.131163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.131163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.148220 (E_RNA) where: Base-Base interactions energy: -59.513 where: short stacking energy: -34.097 Base-Backbone interact. energy: -0.263 local terms energy: -77.372271 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -8.807 tors. eta vs tors. theta energy: -6.719 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: 417 Temperature: 0.900000 Total energy: -297.087748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.087748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.092915 (E_RNA) where: Base-Base interactions energy: -184.511 where: short stacking energy: -102.791 Base-Backbone interact. energy: 0.354 local terms energy: -112.935600 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -30.982 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -286.267775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.267775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.277146 (E_RNA) where: Base-Base interactions energy: -174.848 where: short stacking energy: -98.555 Base-Backbone interact. energy: 0.215 local terms energy: -111.643698 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -29.077 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: 417 Temperature: 1.000000 Total energy: -282.496154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.496154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.662502 (E_RNA) where: Base-Base interactions energy: -179.027 where: short stacking energy: -99.895 Base-Backbone interact. energy: -0.157 local terms energy: -103.478511 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -25.959 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: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -217.630985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.630985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.803302 (E_RNA) where: Base-Base interactions energy: -133.437 where: short stacking energy: -74.266 Base-Backbone interact. energy: -0.515 local terms energy: -83.851257 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -17.244 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -249.445187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.445187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.445187 (E_RNA) where: Base-Base interactions energy: -152.424 where: short stacking energy: -76.903 Base-Backbone interact. energy: -0.150 local terms energy: -96.871257 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -13.708 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: 6, replica: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -197.908196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.908196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.909887 (E_RNA) where: Base-Base interactions energy: -113.166 where: short stacking energy: -71.020 Base-Backbone interact. energy: 0.456 local terms energy: -85.200616 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -3.358 tors. eta vs tors. theta energy: -16.232 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -184.459301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.459301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.459301 (E_RNA) where: Base-Base interactions energy: -100.750 where: short stacking energy: -50.892 Base-Backbone interact. energy: -0.028 local terms energy: -83.681612 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -12.054 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: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -160.464938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.464938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.620717 (E_RNA) where: Base-Base interactions energy: -92.866 where: short stacking energy: -56.934 Base-Backbone interact. energy: -0.223 local terms energy: -67.531718 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -7.524 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: 9, replica: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -156.020803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.020803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.035561 (E_RNA) where: Base-Base interactions energy: -84.484 where: short stacking energy: -51.688 Base-Backbone interact. energy: 0.961 local terms energy: -72.512455 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -8.867 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: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -151.513970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.513970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.538455 (E_RNA) where: Base-Base interactions energy: -83.140 where: short stacking energy: -56.118 Base-Backbone interact. energy: -0.245 local terms energy: -68.153451 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -14.695 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -8.674 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: 418 Temperature: 0.900000 Total energy: -305.782794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.782794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.782794 (E_RNA) where: Base-Base interactions energy: -189.522 where: short stacking energy: -105.720 Base-Backbone interact. energy: -0.087 local terms energy: -116.173682 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -33.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -276.961916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.961916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.162043 (E_RNA) where: Base-Base interactions energy: -168.099 where: short stacking energy: -96.568 Base-Backbone interact. energy: -0.256 local terms energy: -108.806985 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -25.271 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: 5 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -279.591870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.591870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.597366 (E_RNA) where: Base-Base interactions energy: -175.474 where: short stacking energy: -95.807 Base-Backbone interact. energy: -0.334 local terms energy: -103.789237 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -24.828 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: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -218.530249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.530249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.530249 (E_RNA) where: Base-Base interactions energy: -134.517 where: short stacking energy: -77.371 Base-Backbone interact. energy: -0.153 local terms energy: -83.861169 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -18.798 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: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -249.647136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.647136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.795794 (E_RNA) where: Base-Base interactions energy: -151.942 where: short stacking energy: -77.903 Base-Backbone interact. energy: -1.051 local terms energy: -96.803043 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -20.847 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -188.058564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.058564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.087687 (E_RNA) where: Base-Base interactions energy: -98.087 where: short stacking energy: -63.645 Base-Backbone interact. energy: 1.109 local terms energy: -91.109855 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -18.108 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: 418 Temperature: 1.200000 Total energy: -166.829636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.829636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.829636 (E_RNA) where: Base-Base interactions energy: -90.426 where: short stacking energy: -53.520 Base-Backbone interact. energy: 0.277 local terms energy: -76.680492 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -11.726 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: 8, replica: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -154.853145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.853145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.990278 (E_RNA) where: Base-Base interactions energy: -84.376 where: short stacking energy: -57.172 Base-Backbone interact. energy: -0.016 local terms energy: -70.597627 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -11.395 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: 9, replica: 8 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -147.837437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.837437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.849771 (E_RNA) where: Base-Base interactions energy: -83.779 where: short stacking energy: -37.400 Base-Backbone interact. energy: -0.203 local terms energy: -63.868210 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -8.163 tors. eta vs tors. theta energy: -2.462 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: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -147.776214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.776214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.776214 (E_RNA) where: Base-Base interactions energy: -83.632 where: short stacking energy: -39.111 Base-Backbone interact. energy: -0.172 local terms energy: -63.972917 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -16.311 flat angles P-C4'-P energy: -6.016 tors. eta vs tors. theta energy: -4.560 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: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -304.230332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.230332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.241989 (E_RNA) where: Base-Base interactions energy: -194.703 where: short stacking energy: -111.262 Base-Backbone interact. energy: -0.004 local terms energy: -109.534776 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -30.205 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: 419 Temperature: 0.950000 Total energy: -280.252689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.252689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.252689 (E_RNA) where: Base-Base interactions energy: -177.569 where: short stacking energy: -100.144 Base-Backbone interact. energy: -0.079 local terms energy: -102.603969 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -28.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -262.522201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.522201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.522201 (E_RNA) where: Base-Base interactions energy: -156.896 where: short stacking energy: -88.552 Base-Backbone interact. energy: -0.014 local terms energy: -105.613108 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -30.034 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: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -266.049742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.049742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.076055 (E_RNA) where: Base-Base interactions energy: -167.506 where: short stacking energy: -89.302 Base-Backbone interact. energy: -0.156 local terms energy: -98.414940 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -24.546 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: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -208.545618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.545618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.545618 (E_RNA) where: Base-Base interactions energy: -124.763 where: short stacking energy: -62.865 Base-Backbone interact. energy: 1.173 local terms energy: -84.955092 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -13.385 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: 6, replica: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -158.246479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.246479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.246479 (E_RNA) where: Base-Base interactions energy: -78.949 where: short stacking energy: -53.051 Base-Backbone interact. energy: -0.056 local terms energy: -79.241744 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -11.154 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: 7, replica: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -165.344650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.344650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.388199 (E_RNA) where: Base-Base interactions energy: -82.925 where: short stacking energy: -54.766 Base-Backbone interact. energy: -0.313 local terms energy: -82.150022 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -8.389 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -170.297098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.297098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.302032 (E_RNA) where: Base-Base interactions energy: -92.855 where: short stacking energy: -51.591 Base-Backbone interact. energy: -0.162 local terms energy: -77.285299 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -9.028 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: 419 Temperature: 1.300000 Total energy: -162.102872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.102872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.426209 (E_RNA) where: Base-Base interactions energy: -83.051 where: short stacking energy: -54.153 Base-Backbone interact. energy: -0.347 local terms energy: -79.028921 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -10.059 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -141.916098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.916098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.244349 (E_RNA) where: Base-Base interactions energy: -79.739 where: short stacking energy: -44.222 Base-Backbone interact. energy: -0.236 local terms energy: -62.269191 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -5.674 tors. eta vs tors. theta energy: -2.977 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: 420 Temperature: 0.900000 Total energy: -293.893728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.893728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.893728 (E_RNA) where: Base-Base interactions energy: -184.834 where: short stacking energy: -102.735 Base-Backbone interact. energy: -0.025 local terms energy: -109.034388 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -18.562 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: 420 Temperature: 0.950000 Total energy: -281.517648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.517648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.571507 (E_RNA) where: Base-Base interactions energy: -177.249 where: short stacking energy: -98.233 Base-Backbone interact. energy: -0.134 local terms energy: -104.188879 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -25.946 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -281.211173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.211173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.317224 (E_RNA) where: Base-Base interactions energy: -177.760 where: short stacking energy: -93.124 Base-Backbone interact. energy: -0.056 local terms energy: -103.500940 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -24.910 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: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -280.133646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.133646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.140003 (E_RNA) where: Base-Base interactions energy: -170.056 where: short stacking energy: -94.493 Base-Backbone interact. energy: -0.004 local terms energy: -110.080008 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -30.588 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: 420 Temperature: 1.100000 Total energy: -207.883184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.883184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.883184 (E_RNA) where: Base-Base interactions energy: -130.411 where: short stacking energy: -63.979 Base-Backbone interact. energy: 1.641 local terms energy: -79.112974 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -13.871 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: 6, replica: 1 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -175.750435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.750435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.754695 (E_RNA) where: Base-Base interactions energy: -96.407 where: short stacking energy: -54.961 Base-Backbone interact. energy: -0.567 local terms energy: -78.780040 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -12.850 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -16.332 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: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -171.170059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.170059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.198887 (E_RNA) where: Base-Base interactions energy: -92.962 where: short stacking energy: -60.129 Base-Backbone interact. energy: -0.208 local terms energy: -78.028438 where: bonds (distance) C4'-P energy: -13.147 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -14.024 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -10.307 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: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -182.757880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.757880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.757880 (E_RNA) where: Base-Base interactions energy: -109.884 where: short stacking energy: -55.217 Base-Backbone interact. energy: -0.021 local terms energy: -72.853280 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -8.663 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: 9, replica: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -148.229666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.229666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.236301 (E_RNA) where: Base-Base interactions energy: -82.354 where: short stacking energy: -43.183 Base-Backbone interact. energy: -0.300 local terms energy: -65.582423 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -6.618 tors. eta vs tors. theta energy: -4.963 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -138.346021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.346021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.346021 (E_RNA) where: Base-Base interactions energy: -81.236 where: short stacking energy: -43.466 Base-Backbone interact. energy: -0.832 local terms energy: -56.277938 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -14.629 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: 1.519 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: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -289.852946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.852946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.852946 (E_RNA) where: Base-Base interactions energy: -174.806 where: short stacking energy: -106.333 Base-Backbone interact. energy: -0.025 local terms energy: -115.022329 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -29.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -263.936144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.936144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.951130 (E_RNA) where: Base-Base interactions energy: -166.921 where: short stacking energy: -92.714 Base-Backbone interact. energy: -0.093 local terms energy: -96.936680 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -22.167 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: 421 Temperature: 1.000000 Total energy: -278.235778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.235778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.283368 (E_RNA) where: Base-Base interactions energy: -172.458 where: short stacking energy: -90.858 Base-Backbone interact. energy: -0.065 local terms energy: -105.760114 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -30.197 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: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -279.003255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.003255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.003255 (E_RNA) where: Base-Base interactions energy: -175.477 where: short stacking energy: -98.468 Base-Backbone interact. energy: -0.037 local terms energy: -103.489671 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -21.354 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -28.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -242.156233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.156233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.156233 (E_RNA) where: Base-Base interactions energy: -141.383 where: short stacking energy: -81.297 Base-Backbone interact. energy: -0.091 local terms energy: -100.682539 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -22.056 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: 6, replica: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -190.527412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.527412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.740449 (E_RNA) where: Base-Base interactions energy: -104.409 where: short stacking energy: -59.372 Base-Backbone interact. energy: 0.387 local terms energy: -86.718656 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -14.815 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: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -167.707747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.707747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.707747 (E_RNA) where: Base-Base interactions energy: -92.427 where: short stacking energy: -54.965 Base-Backbone interact. energy: -0.101 local terms energy: -75.179570 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -13.296 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -10.331 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -141.945542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.945542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.945542 (E_RNA) where: Base-Base interactions energy: -72.582 where: short stacking energy: -40.605 Base-Backbone interact. energy: 0.194 local terms energy: -69.557467 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -6.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -160.467733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.467733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.531935 (E_RNA) where: Base-Base interactions energy: -86.191 where: short stacking energy: -58.792 Base-Backbone interact. energy: 0.302 local terms energy: -74.643799 where: bonds (distance) C4'-P energy: -14.013 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -7.908 tors. eta vs tors. theta energy: -16.445 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: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -139.421035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.421035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.421035 (E_RNA) where: Base-Base interactions energy: -68.395 where: short stacking energy: -42.425 Base-Backbone interact. energy: -0.260 local terms energy: -70.766625 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -4.664 Dist. restrs. and SS energy: 0.000 (S_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: 422 Temperature: 0.900000 Total energy: -303.827780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.827780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.832350 (E_RNA) where: Base-Base interactions energy: -193.394 where: short stacking energy: -108.778 Base-Backbone interact. energy: -0.019 local terms energy: -110.418960 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -34.070 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: 2, replica: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -276.644912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.644912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.683540 (E_RNA) where: Base-Base interactions energy: -168.780 where: short stacking energy: -91.863 Base-Backbone interact. energy: -0.022 local terms energy: -107.882246 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -26.630 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: 422 Temperature: 1.000000 Total energy: -287.135349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.135349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.239633 (E_RNA) where: Base-Base interactions energy: -183.100 where: short stacking energy: -105.215 Base-Backbone interact. energy: -0.043 local terms energy: -104.097269 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -32.238 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: 3 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -265.720052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.720052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.720052 (E_RNA) where: Base-Base interactions energy: -163.315 where: short stacking energy: -84.077 Base-Backbone interact. energy: 0.380 local terms energy: -102.785014 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -23.725 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: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -214.029961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.029961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.041206 (E_RNA) where: Base-Base interactions energy: -119.737 where: short stacking energy: -62.844 Base-Backbone interact. energy: -0.027 local terms energy: -94.277146 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -19.084 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: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -163.122692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.122692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.122692 (E_RNA) where: Base-Base interactions energy: -88.588 where: short stacking energy: -52.419 Base-Backbone interact. energy: 0.713 local terms energy: -75.248451 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -15.624 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -10.927 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: 7, replica: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -158.637443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.637443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.637443 (E_RNA) where: Base-Base interactions energy: -81.109 where: short stacking energy: -50.561 Base-Backbone interact. energy: -0.221 local terms energy: -77.308058 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -7.851 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: 8, replica: 2 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -160.809480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.809480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.829665 (E_RNA) where: Base-Base interactions energy: -82.711 where: short stacking energy: -55.579 Base-Backbone interact. energy: -0.179 local terms energy: -77.939604 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -8.356 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -147.733407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.733407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.733407 (E_RNA) where: Base-Base interactions energy: -78.430 where: short stacking energy: -41.336 Base-Backbone interact. energy: 1.357 local terms energy: -70.660363 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -2.181 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: 10, replica: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -137.652621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.652621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.663005 (E_RNA) where: Base-Base interactions energy: -79.893 where: short stacking energy: -55.690 Base-Backbone interact. energy: -0.023 local terms energy: -57.746685 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -6.207 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -1.154 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: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -296.942742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.942742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.212572 (E_RNA) where: Base-Base interactions energy: -190.220 where: short stacking energy: -96.832 Base-Backbone interact. energy: -0.244 local terms energy: -106.748771 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -29.618 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -271.318076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.318076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.339185 (E_RNA) where: Base-Base interactions energy: -165.951 where: short stacking energy: -80.997 Base-Backbone interact. energy: -0.132 local terms energy: -105.255788 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -22.836 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: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -284.491825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.491825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.503540 (E_RNA) where: Base-Base interactions energy: -180.682 where: short stacking energy: -99.145 Base-Backbone interact. energy: -0.051 local terms energy: -103.769792 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -26.672 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: 423 Temperature: 1.050000 Total energy: -263.836462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.836462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.839731 (E_RNA) where: Base-Base interactions energy: -170.261 where: short stacking energy: -82.639 Base-Backbone interact. energy: -0.083 local terms energy: -93.495629 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -24.586 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: 423 Temperature: 1.100000 Total energy: -198.345085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.345085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.398880 (E_RNA) where: Base-Base interactions energy: -116.140 where: short stacking energy: -63.738 Base-Backbone interact. energy: -0.235 local terms energy: -82.023706 where: bonds (distance) C4'-P energy: -10.196 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -17.752 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: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -178.609873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.609873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.660045 (E_RNA) where: Base-Base interactions energy: -88.886 where: short stacking energy: -61.289 Base-Backbone interact. energy: -0.318 local terms energy: -89.456082 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -18.489 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: 423 Temperature: 1.200000 Total energy: -154.573812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.573812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.636011 (E_RNA) where: Base-Base interactions energy: -89.353 where: short stacking energy: -40.703 Base-Backbone interact. energy: -0.448 local terms energy: -64.835669 where: bonds (distance) C4'-P energy: -10.233 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -14.775 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -4.589 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: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -154.242342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.242342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.242342 (E_RNA) where: Base-Base interactions energy: -75.013 where: short stacking energy: -45.008 Base-Backbone interact. energy: 0.280 local terms energy: -79.509883 where: bonds (distance) C4'-P energy: -13.095 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -10.113 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: 9, replica: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -161.760298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.760298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.767968 (E_RNA) where: Base-Base interactions energy: -92.135 where: short stacking energy: -54.056 Base-Backbone interact. energy: -0.601 local terms energy: -69.032187 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -17.708 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -7.055 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -123.343720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.343720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.413892 (E_RNA) where: Base-Base interactions energy: -59.074 where: short stacking energy: -36.921 Base-Backbone interact. energy: -0.024 local terms energy: -64.315687 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: 2.094 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: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -288.583467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.583467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.622946 (E_RNA) where: Base-Base interactions energy: -181.965 where: short stacking energy: -99.525 Base-Backbone interact. energy: -0.100 local terms energy: -106.558339 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -29.729 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -278.415936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.415936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.434818 (E_RNA) where: Base-Base interactions energy: -169.814 where: short stacking energy: -85.879 Base-Backbone interact. energy: -0.073 local terms energy: -108.547818 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -24.176 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: 424 Temperature: 1.000000 Total energy: -250.717365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.717365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.811530 (E_RNA) where: Base-Base interactions energy: -148.173 where: short stacking energy: -76.906 Base-Backbone interact. energy: 0.371 local terms energy: -103.008928 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -21.414 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: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -257.728968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.728968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.963332 (E_RNA) where: Base-Base interactions energy: -156.933 where: short stacking energy: -81.108 Base-Backbone interact. energy: -0.003 local terms energy: -101.027126 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -24.172 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: 10 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -200.742235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.742235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.884934 (E_RNA) where: Base-Base interactions energy: -111.226 where: short stacking energy: -56.679 Base-Backbone interact. energy: -0.107 local terms energy: -89.552074 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -9.512 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -160.015064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.015064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.721322 (E_RNA) where: Base-Base interactions energy: -88.740 where: short stacking energy: -64.420 Base-Backbone interact. energy: -0.113 local terms energy: -71.868721 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -6.714 tors. eta vs tors. theta energy: -10.802 Dist. restrs. and SS energy: 0.706 (S_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: 424 Temperature: 1.200000 Total energy: -165.566328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.566328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.693414 (E_RNA) where: Base-Base interactions energy: -86.753 where: short stacking energy: -51.433 Base-Backbone interact. energy: -0.123 local terms energy: -78.817118 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -14.444 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -15.673 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -155.601211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.601211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.667046 (E_RNA) where: Base-Base interactions energy: -89.864 where: short stacking energy: -60.034 Base-Backbone interact. energy: -0.221 local terms energy: -65.582123 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -11.245 flat angles C4'-P-C4' energy: -15.028 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -10.027 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: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -146.309510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.309510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.318335 (E_RNA) where: Base-Base interactions energy: -73.105 where: short stacking energy: -41.066 Base-Backbone interact. energy: 0.275 local terms energy: -73.488047 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -7.157 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -109.559075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.559075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.455318 (E_RNA) where: Base-Base interactions energy: -50.368 where: short stacking energy: -30.946 Base-Backbone interact. energy: -0.489 local terms energy: -60.598316 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -13.806 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: 1.987 Dist. restrs. and SS energy: 1.896 (S_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: 425 Temperature: 0.900000 Total energy: -301.470565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.470565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.505337 (E_RNA) where: Base-Base interactions energy: -190.774 where: short stacking energy: -104.917 Base-Backbone interact. energy: -0.046 local terms energy: -110.684771 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -29.196 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: 425 Temperature: 0.950000 Total energy: -280.626727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.626727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.688232 (E_RNA) where: Base-Base interactions energy: -170.534 where: short stacking energy: -94.750 Base-Backbone interact. energy: -0.064 local terms energy: -110.089957 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -27.927 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: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -280.500183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.500183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.529367 (E_RNA) where: Base-Base interactions energy: -169.628 where: short stacking energy: -86.592 Base-Backbone interact. energy: -0.752 local terms energy: -110.148863 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -26.834 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: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -257.354731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.354731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.354731 (E_RNA) where: Base-Base interactions energy: -160.908 where: short stacking energy: -86.978 Base-Backbone interact. energy: 1.834 local terms energy: -98.280456 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -22.101 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -213.983657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.983657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.575045 (E_RNA) where: Base-Base interactions energy: -125.320 where: short stacking energy: -68.277 Base-Backbone interact. energy: -0.008 local terms energy: -89.246951 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -15.110 Dist. restrs. and SS energy: 0.591 (S_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: 425 Temperature: 1.150000 Total energy: -161.869873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.869873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.899514 (E_RNA) where: Base-Base interactions energy: -95.305 where: short stacking energy: -47.275 Base-Backbone interact. energy: -0.017 local terms energy: -66.577444 where: bonds (distance) C4'-P energy: -12.435 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -14.467 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -8.810 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: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -173.550066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.550066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.550066 (E_RNA) where: Base-Base interactions energy: -89.212 where: short stacking energy: -57.805 Base-Backbone interact. energy: 0.715 local terms energy: -85.053228 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -14.868 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: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -152.282846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.282846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.342833 (E_RNA) where: Base-Base interactions energy: -77.218 where: short stacking energy: -44.411 Base-Backbone interact. energy: -0.199 local terms energy: -74.926143 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -5.549 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: 9, replica: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -144.589294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.589294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.255407 (E_RNA) where: Base-Base interactions energy: -72.054 where: short stacking energy: -39.282 Base-Backbone interact. energy: -0.315 local terms energy: -72.886290 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -6.725 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -135.452216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.452216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.595875 (E_RNA) where: Base-Base interactions energy: -65.638 where: short stacking energy: -36.007 Base-Backbone interact. energy: -0.178 local terms energy: -69.779869 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -12.597 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -5.801 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: 426 Temperature: 0.900000 Total energy: -295.524393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.524393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.558751 (E_RNA) where: Base-Base interactions energy: -184.506 where: short stacking energy: -105.050 Base-Backbone interact. energy: -0.010 local terms energy: -111.042662 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -31.709 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: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -276.157002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.157002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.157002 (E_RNA) where: Base-Base interactions energy: -178.732 where: short stacking energy: -89.430 Base-Backbone interact. energy: -0.193 local terms energy: -97.231321 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -22.307 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: 3, replica: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -263.919944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.919944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.919944 (E_RNA) where: Base-Base interactions energy: -175.277 where: short stacking energy: -92.791 Base-Backbone interact. energy: -0.188 local terms energy: -88.455141 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -21.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -264.558163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.558163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.558163 (E_RNA) where: Base-Base interactions energy: -159.930 where: short stacking energy: -85.129 Base-Backbone interact. energy: 0.131 local terms energy: -104.758671 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -22.248 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -192.511667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.511667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.511667 (E_RNA) where: Base-Base interactions energy: -102.410 where: short stacking energy: -54.420 Base-Backbone interact. energy: -0.767 local terms energy: -89.335187 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -11.283 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: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -188.561330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.561330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.561330 (E_RNA) where: Base-Base interactions energy: -107.116 where: short stacking energy: -62.010 Base-Backbone interact. energy: -0.029 local terms energy: -81.415994 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -11.149 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: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -177.269956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.269956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.334905 (E_RNA) where: Base-Base interactions energy: -100.330 where: short stacking energy: -63.768 Base-Backbone interact. energy: 4.115 local terms energy: -81.119476 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -12.908 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -14.191 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: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -147.490228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.490228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.495548 (E_RNA) where: Base-Base interactions energy: -78.769 where: short stacking energy: -48.394 Base-Backbone interact. energy: 0.308 local terms energy: -69.035431 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: 1.203 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: 426 Temperature: 1.300000 Total energy: -142.838894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.838894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.858751 (E_RNA) where: Base-Base interactions energy: -82.165 where: short stacking energy: -37.809 Base-Backbone interact. energy: -0.398 local terms energy: -60.295856 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -6.558 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -4.532 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: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -149.750501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.750501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.892975 (E_RNA) where: Base-Base interactions energy: -78.735 where: short stacking energy: -49.651 Base-Backbone interact. energy: -0.147 local terms energy: -71.010758 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -13.738 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -4.918 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: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -291.735968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.735968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.745214 (E_RNA) where: Base-Base interactions energy: -185.381 where: short stacking energy: -103.624 Base-Backbone interact. energy: -0.003 local terms energy: -106.361508 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -26.870 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -265.168245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.168245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.210983 (E_RNA) where: Base-Base interactions energy: -160.832 where: short stacking energy: -79.333 Base-Backbone interact. energy: -0.050 local terms energy: -104.328376 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -24.761 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: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -267.614785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.614785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.621389 (E_RNA) where: Base-Base interactions energy: -171.802 where: short stacking energy: -93.911 Base-Backbone interact. energy: -0.031 local terms energy: -95.788345 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -27.618 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: 4 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -244.524420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.524420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.524420 (E_RNA) where: Base-Base interactions energy: -147.537 where: short stacking energy: -76.770 Base-Backbone interact. energy: -0.069 local terms energy: -96.918836 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -19.793 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: 5, replica: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -188.941536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.941536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.062556 (E_RNA) where: Base-Base interactions energy: -102.782 where: short stacking energy: -52.228 Base-Backbone interact. energy: -1.875 local terms energy: -84.406207 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -15.601 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -6.687 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: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -185.553095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.553095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.588222 (E_RNA) where: Base-Base interactions energy: -99.524 where: short stacking energy: -67.357 Base-Backbone interact. energy: 0.060 local terms energy: -86.124369 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -13.247 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: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -173.026376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.026376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.026376 (E_RNA) where: Base-Base interactions energy: -95.042 where: short stacking energy: -54.643 Base-Backbone interact. energy: 0.044 local terms energy: -78.028732 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -9.149 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: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -147.128058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.128058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.534362 (E_RNA) where: Base-Base interactions energy: -83.179 where: short stacking energy: -48.125 Base-Backbone interact. energy: 0.488 local terms energy: -64.842892 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -11.961 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -9.321 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: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -145.456337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.456337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.456337 (E_RNA) where: Base-Base interactions energy: -73.008 where: short stacking energy: -38.153 Base-Backbone interact. energy: -0.898 local terms energy: -71.550552 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -14.014 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -6.186 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: 10, replica: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -139.391732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.391732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.408149 (E_RNA) where: Base-Base interactions energy: -72.901 where: short stacking energy: -39.533 Base-Backbone interact. energy: -1.360 local terms energy: -65.147036 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -14.332 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -0.341 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: 3 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -283.421170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.421170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.454662 (E_RNA) where: Base-Base interactions energy: -173.354 where: short stacking energy: -90.993 Base-Backbone interact. energy: -0.092 local terms energy: -110.008865 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -27.609 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: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -277.145117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.145117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.218295 (E_RNA) where: Base-Base interactions energy: -167.760 where: short stacking energy: -91.799 Base-Backbone interact. energy: -0.174 local terms energy: -109.284659 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -28.268 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -259.843709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.843709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.892799 (E_RNA) where: Base-Base interactions energy: -160.512 where: short stacking energy: -82.371 Base-Backbone interact. energy: 0.878 local terms energy: -100.258839 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -27.184 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: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -276.687970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.687970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.718917 (E_RNA) where: Base-Base interactions energy: -171.205 where: short stacking energy: -98.153 Base-Backbone interact. energy: -0.010 local terms energy: -105.503903 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -31.296 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: 428 Temperature: 1.100000 Total energy: -198.220007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.220007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.224277 (E_RNA) where: Base-Base interactions energy: -109.348 where: short stacking energy: -69.233 Base-Backbone interact. energy: -0.078 local terms energy: -88.797595 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -9.269 tors. eta vs tors. theta energy: -17.192 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -161.475370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.475370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.561514 (E_RNA) where: Base-Base interactions energy: -80.539 where: short stacking energy: -51.079 Base-Backbone interact. energy: -0.586 local terms energy: -80.436455 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -0.840 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: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -166.396335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.396335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.455970 (E_RNA) where: Base-Base interactions energy: -97.499 where: short stacking energy: -58.555 Base-Backbone interact. energy: 1.837 local terms energy: -70.793769 where: bonds (distance) C4'-P energy: -14.162 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -11.512 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: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -148.596286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.596286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.668911 (E_RNA) where: Base-Base interactions energy: -85.759 where: short stacking energy: -46.010 Base-Backbone interact. energy: 0.302 local terms energy: -63.211846 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -7.380 tors. eta vs tors. theta energy: 2.054 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: 9, replica: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -140.616799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.616799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.679347 (E_RNA) where: Base-Base interactions energy: -73.090 where: short stacking energy: -48.740 Base-Backbone interact. energy: 0.741 local terms energy: -68.330800 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -7.438 tors. eta vs tors. theta energy: -11.655 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: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -142.325339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.325339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.352390 (E_RNA) where: Base-Base interactions energy: -77.723 where: short stacking energy: -42.352 Base-Backbone interact. energy: -0.313 local terms energy: -64.315557 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -10.240 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -6.757 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -272.016258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.016258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.091258 (E_RNA) where: Base-Base interactions energy: -168.298 where: short stacking energy: -92.143 Base-Backbone interact. energy: 0.485 local terms energy: -104.278308 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -21.720 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -284.940855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.940855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.940855 (E_RNA) where: Base-Base interactions energy: -174.873 where: short stacking energy: -98.138 Base-Backbone interact. energy: -0.074 local terms energy: -109.993822 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -27.289 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: 3, replica: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -282.226893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.226893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.268860 (E_RNA) where: Base-Base interactions energy: -182.136 where: short stacking energy: -102.897 Base-Backbone interact. energy: 0.387 local terms energy: -100.520047 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -27.534 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -282.799377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.799377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.799377 (E_RNA) where: Base-Base interactions energy: -177.763 where: short stacking energy: -104.337 Base-Backbone interact. energy: -0.148 local terms energy: -104.888349 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -29.103 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: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -198.435785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.435785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.521443 (E_RNA) where: Base-Base interactions energy: -118.608 where: short stacking energy: -61.385 Base-Backbone interact. energy: 0.053 local terms energy: -79.965937 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -10.371 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: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -193.629918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.629918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.661999 (E_RNA) where: Base-Base interactions energy: -99.513 where: short stacking energy: -65.167 Base-Backbone interact. energy: -0.047 local terms energy: -94.102790 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -18.352 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: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -151.888817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.888817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.946130 (E_RNA) where: Base-Base interactions energy: -78.032 where: short stacking energy: -50.117 Base-Backbone interact. energy: -0.636 local terms energy: -73.278627 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -14.515 flat angles P-C4'-P energy: -6.219 tors. eta vs tors. theta energy: -14.431 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: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -147.824330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.824330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.824330 (E_RNA) where: Base-Base interactions energy: -77.768 where: short stacking energy: -42.434 Base-Backbone interact. energy: 0.653 local terms energy: -70.709151 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -11.889 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -6.372 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: 9, replica: 2 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -165.489470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.489470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.717164 (E_RNA) where: Base-Base interactions energy: -86.117 where: short stacking energy: -55.059 Base-Backbone interact. energy: -0.137 local terms energy: -79.463151 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -11.576 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: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -135.832867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.832867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.832867 (E_RNA) where: Base-Base interactions energy: -70.248 where: short stacking energy: -41.480 Base-Backbone interact. energy: -0.143 local terms energy: -65.441597 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: 1.131 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: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -295.707396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.707396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.707396 (E_RNA) where: Base-Base interactions energy: -189.510 where: short stacking energy: -104.925 Base-Backbone interact. energy: -0.072 local terms energy: -106.125793 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -31.978 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -263.144419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.144419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.192344 (E_RNA) where: Base-Base interactions energy: -166.776 where: short stacking energy: -94.736 Base-Backbone interact. energy: -0.014 local terms energy: -96.402172 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -22.105 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: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -265.632102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.632102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.642154 (E_RNA) where: Base-Base interactions energy: -174.624 where: short stacking energy: -97.874 Base-Backbone interact. energy: -0.023 local terms energy: -90.995104 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -22.561 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -251.244077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.244077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.279264 (E_RNA) where: Base-Base interactions energy: -158.436 where: short stacking energy: -80.967 Base-Backbone interact. energy: 0.591 local terms energy: -93.434292 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -23.512 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: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -169.714727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.714727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.981198 (E_RNA) where: Base-Base interactions energy: -84.664 where: short stacking energy: -61.974 Base-Backbone interact. energy: -0.220 local terms energy: -85.097353 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -10.211 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: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -201.314433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.314433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.364267 (E_RNA) where: Base-Base interactions energy: -118.962 where: short stacking energy: -63.766 Base-Backbone interact. energy: -0.591 local terms energy: -81.811044 where: bonds (distance) C4'-P energy: -12.224 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -15.209 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -169.490290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.490290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.498121 (E_RNA) where: Base-Base interactions energy: -91.506 where: short stacking energy: -54.687 Base-Backbone interact. energy: -0.021 local terms energy: -77.971265 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -11.687 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: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -149.472677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.472677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.537239 (E_RNA) where: Base-Base interactions energy: -75.435 where: short stacking energy: -48.420 Base-Backbone interact. energy: 1.192 local terms energy: -75.294314 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -15.178 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -7.281 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: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -140.689464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.689464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.728487 (E_RNA) where: Base-Base interactions energy: -66.872 where: short stacking energy: -39.377 Base-Backbone interact. energy: -0.121 local terms energy: -73.735888 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -8.527 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: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -133.436450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.436450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.459202 (E_RNA) where: Base-Base interactions energy: -81.370 where: short stacking energy: -45.827 Base-Backbone interact. energy: 0.133 local terms energy: -52.222197 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -14.265 flat angles P-C4'-P energy: -2.212 tors. eta vs tors. theta energy: -6.249 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: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -298.987974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.987974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.030853 (E_RNA) where: Base-Base interactions energy: -184.990 where: short stacking energy: -97.091 Base-Backbone interact. energy: -0.434 local terms energy: -113.606609 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -28.872 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: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -274.360798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.360798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.407953 (E_RNA) where: Base-Base interactions energy: -167.263 where: short stacking energy: -93.145 Base-Backbone interact. energy: 1.335 local terms energy: -108.480647 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -29.998 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: 431 Temperature: 1.000000 Total energy: -257.139464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.139464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.139464 (E_RNA) where: Base-Base interactions energy: -156.737 where: short stacking energy: -88.966 Base-Backbone interact. energy: -0.010 local terms energy: -100.392068 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -24.056 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: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -257.779001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.779001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.051689 (E_RNA) where: Base-Base interactions energy: -161.469 where: short stacking energy: -90.376 Base-Backbone interact. energy: -0.201 local terms energy: -96.381492 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -27.662 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: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -174.612181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.612181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.817519 (E_RNA) where: Base-Base interactions energy: -91.473 where: short stacking energy: -62.485 Base-Backbone interact. energy: -0.074 local terms energy: -83.269692 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -7.938 tors. eta vs tors. theta energy: -14.243 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -200.857834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.857834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.943324 (E_RNA) where: Base-Base interactions energy: -116.768 where: short stacking energy: -53.446 Base-Backbone interact. energy: -0.493 local terms energy: -83.682437 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -9.518 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -163.210224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.210224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.210224 (E_RNA) where: Base-Base interactions energy: -90.584 where: short stacking energy: -50.346 Base-Backbone interact. energy: 0.476 local terms energy: -73.102769 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -7.183 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: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -140.932417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.932417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.975139 (E_RNA) where: Base-Base interactions energy: -77.551 where: short stacking energy: -44.178 Base-Backbone interact. energy: -0.220 local terms energy: -63.203691 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -7.775 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -3.788 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: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -137.412773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.412773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.412773 (E_RNA) where: Base-Base interactions energy: -71.000 where: short stacking energy: -39.775 Base-Backbone interact. energy: -0.805 local terms energy: -65.607850 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -1.015 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: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -134.237791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.237791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.542301 (E_RNA) where: Base-Base interactions energy: -71.266 where: short stacking energy: -46.416 Base-Backbone interact. energy: -0.094 local terms energy: -63.182732 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -5.053 tors. eta vs tors. theta energy: -5.427 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -280.195226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.195226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.208837 (E_RNA) where: Base-Base interactions energy: -172.519 where: short stacking energy: -94.347 Base-Backbone interact. energy: -0.130 local terms energy: -107.559308 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -24.224 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -289.038310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.038310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.038310 (E_RNA) where: Base-Base interactions energy: -174.673 where: short stacking energy: -104.130 Base-Backbone interact. energy: -0.023 local terms energy: -114.342980 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -31.328 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -283.530707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.530707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.530707 (E_RNA) where: Base-Base interactions energy: -179.428 where: short stacking energy: -104.467 Base-Backbone interact. energy: -0.002 local terms energy: -104.100054 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -30.253 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: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -256.769124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.769124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.769124 (E_RNA) where: Base-Base interactions energy: -161.398 where: short stacking energy: -86.033 Base-Backbone interact. energy: 0.402 local terms energy: -95.773173 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -26.843 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: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -208.583866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.583866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.583866 (E_RNA) where: Base-Base interactions energy: -115.607 where: short stacking energy: -59.520 Base-Backbone interact. energy: -0.207 local terms energy: -92.769797 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -15.005 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -169.537232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.537232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.584657 (E_RNA) where: Base-Base interactions energy: -99.937 where: short stacking energy: -57.757 Base-Backbone interact. energy: -0.163 local terms energy: -69.485119 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -6.093 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: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -157.163822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.163822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.238699 (E_RNA) where: Base-Base interactions energy: -82.239 where: short stacking energy: -48.009 Base-Backbone interact. energy: -0.231 local terms energy: -74.769314 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -10.147 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: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -153.694937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.694937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.781217 (E_RNA) where: Base-Base interactions energy: -81.071 where: short stacking energy: -51.761 Base-Backbone interact. energy: 2.303 local terms energy: -75.013309 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -8.833 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: 432 Temperature: 1.300000 Total energy: -141.760219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.760219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.864176 (E_RNA) where: Base-Base interactions energy: -69.477 where: short stacking energy: -41.407 Base-Backbone interact. energy: -0.063 local terms energy: -72.324642 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -12.315 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -9.349 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: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -146.739886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.739886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.739886 (E_RNA) where: Base-Base interactions energy: -77.291 where: short stacking energy: -49.152 Base-Backbone interact. energy: 0.418 local terms energy: -69.867167 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -14.027 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -5.856 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: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -276.831731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.831731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.831731 (E_RNA) where: Base-Base interactions energy: -182.288 where: short stacking energy: -96.094 Base-Backbone interact. energy: -0.271 local terms energy: -94.272216 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -10.622 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -24.487 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: 2, replica: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -278.109994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.109994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.126284 (E_RNA) where: Base-Base interactions energy: -173.709 where: short stacking energy: -95.298 Base-Backbone interact. energy: -0.090 local terms energy: -104.327516 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -25.443 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: 433 Temperature: 1.000000 Total energy: -267.628919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.628919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.628919 (E_RNA) where: Base-Base interactions energy: -163.858 where: short stacking energy: -83.878 Base-Backbone interact. energy: -0.045 local terms energy: -103.726040 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -23.557 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: 4, replica: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -249.586015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.586015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.618560 (E_RNA) where: Base-Base interactions energy: -155.418 where: short stacking energy: -91.905 Base-Backbone interact. energy: -0.080 local terms energy: -94.120247 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -9.758 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -27.874 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: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -224.801216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.801216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.835660 (E_RNA) where: Base-Base interactions energy: -139.841 where: short stacking energy: -84.199 Base-Backbone interact. energy: -0.024 local terms energy: -84.970251 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -20.972 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: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -183.589704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.589704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.868290 (E_RNA) where: Base-Base interactions energy: -99.615 where: short stacking energy: -63.455 Base-Backbone interact. energy: 0.693 local terms energy: -84.946776 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -17.743 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: 7, replica: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -173.357675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.357675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.379670 (E_RNA) where: Base-Base interactions energy: -93.122 where: short stacking energy: -44.695 Base-Backbone interact. energy: -0.167 local terms energy: -80.090856 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -7.764 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: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -141.884822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.884822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.061514 (E_RNA) where: Base-Base interactions energy: -78.239 where: short stacking energy: -48.274 Base-Backbone interact. energy: -0.112 local terms energy: -63.710996 where: bonds (distance) C4'-P energy: -8.472 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -7.040 tors. eta vs tors. theta energy: -11.771 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: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -148.290098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.290098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.290098 (E_RNA) where: Base-Base interactions energy: -83.457 where: short stacking energy: -42.700 Base-Backbone interact. energy: -0.225 local terms energy: -64.608037 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -13.519 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -7.598 tors. eta vs tors. theta energy: -7.502 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: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -136.283649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.283649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.349097 (E_RNA) where: Base-Base interactions energy: -58.003 where: short stacking energy: -34.851 Base-Backbone interact. energy: -0.068 local terms energy: -78.278005 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -1.566 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: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -286.681878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.681878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.780657 (E_RNA) where: Base-Base interactions energy: -185.821 where: short stacking energy: -99.354 Base-Backbone interact. energy: -0.069 local terms energy: -100.890457 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -28.416 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -291.139506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.139506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.139506 (E_RNA) where: Base-Base interactions energy: -175.078 where: short stacking energy: -96.695 Base-Backbone interact. energy: -0.008 local terms energy: -116.053174 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -33.438 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: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -262.987485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.987485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.027016 (E_RNA) where: Base-Base interactions energy: -159.191 where: short stacking energy: -84.554 Base-Backbone interact. energy: -0.333 local terms energy: -103.503218 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -26.600 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -262.455482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.455482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.496649 (E_RNA) where: Base-Base interactions energy: -167.941 where: short stacking energy: -86.357 Base-Backbone interact. energy: -0.130 local terms energy: -94.425968 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -14.268 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -25.294 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: 434 Temperature: 1.100000 Total energy: -196.713894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.713894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.713894 (E_RNA) where: Base-Base interactions energy: -127.194 where: short stacking energy: -61.434 Base-Backbone interact. energy: -0.930 local terms energy: -68.589386 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -12.558 flat angles C4'-P-C4' energy: -13.406 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -7.247 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: 6, replica: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -167.253886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.253886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.253886 (E_RNA) where: Base-Base interactions energy: -95.974 where: short stacking energy: -54.196 Base-Backbone interact. energy: -0.250 local terms energy: -71.030060 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -7.608 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: 7, replica: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -179.429134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.429134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.473766 (E_RNA) where: Base-Base interactions energy: -96.676 where: short stacking energy: -57.246 Base-Backbone interact. energy: -0.187 local terms energy: -82.611027 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -12.257 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: 434 Temperature: 1.250000 Total energy: -130.246647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.246647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.275316 (E_RNA) where: Base-Base interactions energy: -62.495 where: short stacking energy: -38.349 Base-Backbone interact. energy: 0.031 local terms energy: -67.811747 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -14.123 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -0.107 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: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -142.292965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.292965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.324915 (E_RNA) where: Base-Base interactions energy: -70.592 where: short stacking energy: -40.641 Base-Backbone interact. energy: -0.192 local terms energy: -71.540552 where: bonds (distance) C4'-P energy: -9.029 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -4.556 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -140.604274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.604274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.626861 (E_RNA) where: Base-Base interactions energy: -73.496 where: short stacking energy: -40.046 Base-Backbone interact. energy: 1.598 local terms energy: -68.729330 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -11.500 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -4.461 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: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -287.805413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.805413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.805413 (E_RNA) where: Base-Base interactions energy: -175.122 where: short stacking energy: -95.758 Base-Backbone interact. energy: 1.920 local terms energy: -114.603116 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -28.624 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: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -275.738330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.738330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.743415 (E_RNA) where: Base-Base interactions energy: -172.429 where: short stacking energy: -91.607 Base-Backbone interact. energy: -0.255 local terms energy: -103.059973 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -23.933 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -267.851606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.851606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.879455 (E_RNA) where: Base-Base interactions energy: -168.826 where: short stacking energy: -94.133 Base-Backbone interact. energy: -0.383 local terms energy: -98.670349 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -24.720 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: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -216.969199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.969199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.969199 (E_RNA) where: Base-Base interactions energy: -129.995 where: short stacking energy: -66.176 Base-Backbone interact. energy: -0.307 local terms energy: -86.666588 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -16.346 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: 5, replica: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -252.351733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.351733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.351733 (E_RNA) where: Base-Base interactions energy: -160.924 where: short stacking energy: -86.082 Base-Backbone interact. energy: 0.531 local terms energy: -91.959227 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -13.492 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -21.374 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: 435 Temperature: 1.150000 Total energy: -157.801906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.801906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.801906 (E_RNA) where: Base-Base interactions energy: -81.555 where: short stacking energy: -38.708 Base-Backbone interact. energy: -0.467 local terms energy: -75.779505 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -5.060 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: 7, replica: 10 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -185.181391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.181391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.213255 (E_RNA) where: Base-Base interactions energy: -92.340 where: short stacking energy: -50.482 Base-Backbone interact. energy: -0.667 local terms energy: -92.206166 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -10.011 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: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -143.717901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.717901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.717901 (E_RNA) where: Base-Base interactions energy: -83.549 where: short stacking energy: -48.551 Base-Backbone interact. energy: 2.917 local terms energy: -63.085861 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -1.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -146.659064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.659064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.793690 (E_RNA) where: Base-Base interactions energy: -79.072 where: short stacking energy: -54.015 Base-Backbone interact. energy: -0.382 local terms energy: -67.339703 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -15.683 flat angles P-C4'-P energy: -5.840 tors. eta vs tors. theta energy: -7.295 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: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -130.290129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.290129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.290390 (E_RNA) where: Base-Base interactions energy: -63.241 where: short stacking energy: -39.323 Base-Backbone interact. energy: -0.154 local terms energy: -66.894906 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -7.375 tors. eta vs tors. theta energy: -4.769 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: 1, replica: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -295.524501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.524501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.531725 (E_RNA) where: Base-Base interactions energy: -184.548 where: short stacking energy: -104.051 Base-Backbone interact. energy: -0.037 local terms energy: -110.946328 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -29.754 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: 436 Temperature: 0.950000 Total energy: -264.140306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.140306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.140306 (E_RNA) where: Base-Base interactions energy: -161.269 where: short stacking energy: -91.290 Base-Backbone interact. energy: -0.057 local terms energy: -102.814576 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -12.822 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: 3, replica: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -259.460116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.460116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.490181 (E_RNA) where: Base-Base interactions energy: -161.738 where: short stacking energy: -86.592 Base-Backbone interact. energy: -0.268 local terms energy: -97.484594 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -21.746 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -211.704002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.704002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.728448 (E_RNA) where: Base-Base interactions energy: -128.215 where: short stacking energy: -67.998 Base-Backbone interact. energy: -1.584 local terms energy: -81.929370 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -13.885 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -12.980 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: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -258.836324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.836324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.862113 (E_RNA) where: Base-Base interactions energy: -156.702 where: short stacking energy: -85.484 Base-Backbone interact. energy: -0.442 local terms energy: -101.717902 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -23.970 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: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -163.938576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.938576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.049981 (E_RNA) where: Base-Base interactions energy: -78.963 where: short stacking energy: -52.470 Base-Backbone interact. energy: 0.513 local terms energy: -85.599567 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -10.225 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: 7, replica: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -162.255862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.255862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.318403 (E_RNA) where: Base-Base interactions energy: -88.351 where: short stacking energy: -53.333 Base-Backbone interact. energy: -0.219 local terms energy: -73.748517 where: bonds (distance) C4'-P energy: -10.905 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -10.806 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: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -149.321141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.321141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.321141 (E_RNA) where: Base-Base interactions energy: -83.825 where: short stacking energy: -47.564 Base-Backbone interact. energy: -0.317 local terms energy: -65.179410 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -13.166 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: -5.973 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: 9, replica: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -138.214112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.214112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.222388 (E_RNA) where: Base-Base interactions energy: -75.956 where: short stacking energy: -42.534 Base-Backbone interact. energy: -0.213 local terms energy: -62.054025 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -14.338 flat angles P-C4'-P energy: -6.459 tors. eta vs tors. theta energy: -5.978 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -137.835091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.835091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.835091 (E_RNA) where: Base-Base interactions energy: -65.672 where: short stacking energy: -41.432 Base-Backbone interact. energy: -0.009 local terms energy: -72.153891 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -9.631 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -10.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -288.548361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.548361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.548361 (E_RNA) where: Base-Base interactions energy: -179.765 where: short stacking energy: -100.672 Base-Backbone interact. energy: -0.111 local terms energy: -108.672096 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -30.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -281.416100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.416100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.722490 (E_RNA) where: Base-Base interactions energy: -174.147 where: short stacking energy: -95.724 Base-Backbone interact. energy: -0.051 local terms energy: -107.524165 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -27.508 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: 3, replica: 6 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -254.939229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.939229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.987662 (E_RNA) where: Base-Base interactions energy: -158.740 where: short stacking energy: -80.772 Base-Backbone interact. energy: 0.165 local terms energy: -96.413087 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -24.796 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: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -271.556078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.556078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.612982 (E_RNA) where: Base-Base interactions energy: -167.428 where: short stacking energy: -93.503 Base-Backbone interact. energy: -0.092 local terms energy: -104.093806 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -26.714 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: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -197.292014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.292014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.292014 (E_RNA) where: Base-Base interactions energy: -113.123 where: short stacking energy: -56.774 Base-Backbone interact. energy: 0.315 local terms energy: -84.483332 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -12.385 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: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -187.065830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.065830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.065830 (E_RNA) where: Base-Base interactions energy: -103.228 where: short stacking energy: -57.045 Base-Backbone interact. energy: -0.269 local terms energy: -83.569448 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -9.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -157.789891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.789891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.901468 (E_RNA) where: Base-Base interactions energy: -86.237 where: short stacking energy: -60.152 Base-Backbone interact. energy: -0.114 local terms energy: -71.550507 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -9.245 tors. eta vs tors. theta energy: -9.529 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: 437 Temperature: 1.250000 Total energy: -159.458997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.458997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.465700 (E_RNA) where: Base-Base interactions energy: -91.002 where: short stacking energy: -49.798 Base-Backbone interact. energy: 0.300 local terms energy: -68.763716 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -5.078 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: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -143.770429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.770429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.102939 (E_RNA) where: Base-Base interactions energy: -68.261 where: short stacking energy: -42.262 Base-Backbone interact. energy: -0.514 local terms energy: -75.327986 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -11.422 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: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -133.875223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.875223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.909592 (E_RNA) where: Base-Base interactions energy: -63.370 where: short stacking energy: -34.554 Base-Backbone interact. energy: -0.743 local terms energy: -69.797168 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -0.880 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: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -288.950380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.950380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.265426 (E_RNA) where: Base-Base interactions energy: -185.249 where: short stacking energy: -99.855 Base-Backbone interact. energy: -0.062 local terms energy: -103.954451 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -25.495 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -278.146113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.146113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.146113 (E_RNA) where: Base-Base interactions energy: -173.974 where: short stacking energy: -98.396 Base-Backbone interact. energy: -0.659 local terms energy: -103.513303 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -28.172 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -273.662958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.662958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.937536 (E_RNA) where: Base-Base interactions energy: -170.415 where: short stacking energy: -97.780 Base-Backbone interact. energy: -0.080 local terms energy: -103.442038 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -26.099 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -278.942803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.942803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.998840 (E_RNA) where: Base-Base interactions energy: -165.215 where: short stacking energy: -93.999 Base-Backbone interact. energy: -0.070 local terms energy: -113.713462 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -28.161 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -188.486388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.486388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.809066 (E_RNA) where: Base-Base interactions energy: -110.539 where: short stacking energy: -49.409 Base-Backbone interact. energy: -0.379 local terms energy: -77.890555 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -11.985 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -14.484 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -191.041302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.041302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.065578 (E_RNA) where: Base-Base interactions energy: -108.726 where: short stacking energy: -70.754 Base-Backbone interact. energy: -0.116 local terms energy: -82.223337 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -11.383 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -20.789 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: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -153.568240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.568240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.568240 (E_RNA) where: Base-Base interactions energy: -82.860 where: short stacking energy: -55.422 Base-Backbone interact. energy: -0.286 local terms energy: -70.421929 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -14.052 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -8.000 tors. eta vs tors. theta energy: -12.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -155.039115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.039115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.039115 (E_RNA) where: Base-Base interactions energy: -81.816 where: short stacking energy: -47.981 Base-Backbone interact. energy: -0.202 local terms energy: -73.021443 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -3.772 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: 9, replica: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -168.059550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.059550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.301030 (E_RNA) where: Base-Base interactions energy: -84.472 where: short stacking energy: -61.153 Base-Backbone interact. energy: -0.049 local terms energy: -83.779647 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -14.472 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: 10, replica: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -140.749211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.749211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.759152 (E_RNA) where: Base-Base interactions energy: -68.196 where: short stacking energy: -34.541 Base-Backbone interact. energy: 1.079 local terms energy: -73.642556 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -9.858 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: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -300.380626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.380626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.380626 (E_RNA) where: Base-Base interactions energy: -181.599 where: short stacking energy: -108.088 Base-Backbone interact. energy: -0.010 local terms energy: -118.772134 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -29.499 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: 2, replica: 4 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -284.295165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.295165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.300340 (E_RNA) where: Base-Base interactions energy: -185.729 where: short stacking energy: -97.329 Base-Backbone interact. energy: -0.105 local terms energy: -98.466377 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -27.765 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: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -269.788672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.788672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.851122 (E_RNA) where: Base-Base interactions energy: -169.255 where: short stacking energy: -91.992 Base-Backbone interact. energy: -0.380 local terms energy: -100.216499 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -26.278 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: 5 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -253.690994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.690994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.705000 (E_RNA) where: Base-Base interactions energy: -169.303 where: short stacking energy: -92.814 Base-Backbone interact. energy: -0.087 local terms energy: -84.315364 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -15.945 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -22.660 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -179.343912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.343912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.382635 (E_RNA) where: Base-Base interactions energy: -101.141 where: short stacking energy: -55.913 Base-Backbone interact. energy: -0.887 local terms energy: -77.354491 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -9.521 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -165.723122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.723122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.789193 (E_RNA) where: Base-Base interactions energy: -87.427 where: short stacking energy: -57.211 Base-Backbone interact. energy: -0.074 local terms energy: -78.288670 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -12.256 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: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -177.998792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.998792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.027606 (E_RNA) where: Base-Base interactions energy: -92.014 where: short stacking energy: -63.500 Base-Backbone interact. energy: 3.852 local terms energy: -89.865918 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -14.029 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: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -158.332056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.332056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.332056 (E_RNA) where: Base-Base interactions energy: -76.341 where: short stacking energy: -47.152 Base-Backbone interact. energy: -0.954 local terms energy: -81.036944 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -16.210 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -9.550 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: 439 Temperature: 1.300000 Total energy: -138.706403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.706403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.709315 (E_RNA) where: Base-Base interactions energy: -75.615 where: short stacking energy: -41.352 Base-Backbone interact. energy: 0.031 local terms energy: -63.125383 where: bonds (distance) C4'-P energy: -9.530 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -3.682 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: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -143.816623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.816623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.817567 (E_RNA) where: Base-Base interactions energy: -70.698 where: short stacking energy: -43.203 Base-Backbone interact. energy: -0.387 local terms energy: -72.732442 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -7.322 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: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -287.792724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.792724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.792724 (E_RNA) where: Base-Base interactions energy: -172.344 where: short stacking energy: -97.312 Base-Backbone interact. energy: -0.003 local terms energy: -115.446422 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -28.274 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: 2, replica: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -288.798261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.798261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.857801 (E_RNA) where: Base-Base interactions energy: -181.734 where: short stacking energy: -104.944 Base-Backbone interact. energy: -0.014 local terms energy: -107.109518 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -26.680 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -267.932430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.932430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.932430 (E_RNA) where: Base-Base interactions energy: -161.290 where: short stacking energy: -82.159 Base-Backbone interact. energy: -0.036 local terms energy: -106.606415 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -24.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -251.877619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.877619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.877619 (E_RNA) where: Base-Base interactions energy: -146.868 where: short stacking energy: -78.630 Base-Backbone interact. energy: -0.065 local terms energy: -104.944613 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -23.207 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: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -185.032976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.032976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.032976 (E_RNA) where: Base-Base interactions energy: -96.554 where: short stacking energy: -51.246 Base-Backbone interact. energy: -0.583 local terms energy: -87.895618 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -9.321 Dist. restrs. and SS energy: 0.000 (S_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: 440 Temperature: 1.150000 Total energy: -167.724413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.724413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.770343 (E_RNA) where: Base-Base interactions energy: -82.535 where: short stacking energy: -52.256 Base-Backbone interact. energy: -0.238 local terms energy: -84.996919 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -17.032 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -13.625 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: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -164.541404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.541404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.574450 (E_RNA) where: Base-Base interactions energy: -102.322 where: short stacking energy: -43.521 Base-Backbone interact. energy: -0.609 local terms energy: -61.643490 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: 0.267 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -154.180317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.180317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.193889 (E_RNA) where: Base-Base interactions energy: -86.379 where: short stacking energy: -57.446 Base-Backbone interact. energy: 2.231 local terms energy: -70.045993 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -7.338 tors. eta vs tors. theta energy: -9.977 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: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -148.306361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.306361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.306361 (E_RNA) where: Base-Base interactions energy: -81.502 where: short stacking energy: -44.629 Base-Backbone interact. energy: -0.297 local terms energy: -66.508224 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -13.028 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -5.401 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: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -148.871995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.871995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.917261 (E_RNA) where: Base-Base interactions energy: -75.745 where: short stacking energy: -49.720 Base-Backbone interact. energy: -0.741 local terms energy: -72.431417 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -2.674 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: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -289.869278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.869278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.896223 (E_RNA) where: Base-Base interactions energy: -183.376 where: short stacking energy: -99.478 Base-Backbone interact. energy: -0.196 local terms energy: -106.324000 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -24.191 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: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -282.802276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.802276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.802276 (E_RNA) where: Base-Base interactions energy: -174.242 where: short stacking energy: -95.203 Base-Backbone interact. energy: -0.003 local terms energy: -108.557138 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -31.575 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -272.405509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.405509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.413851 (E_RNA) where: Base-Base interactions energy: -161.521 where: short stacking energy: -89.720 Base-Backbone interact. energy: -0.002 local terms energy: -110.890939 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -25.052 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: 441 Temperature: 1.050000 Total energy: -269.697160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.697160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.698992 (E_RNA) where: Base-Base interactions energy: -161.496 where: short stacking energy: -89.868 Base-Backbone interact. energy: 1.473 local terms energy: -109.676301 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -25.724 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: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -184.931057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.931057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.008623 (E_RNA) where: Base-Base interactions energy: -94.347 where: short stacking energy: -55.598 Base-Backbone interact. energy: 0.924 local terms energy: -91.584867 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -16.012 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: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -170.056622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.056622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.056622 (E_RNA) where: Base-Base interactions energy: -95.122 where: short stacking energy: -53.911 Base-Backbone interact. energy: -0.138 local terms energy: -74.797095 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -4.371 tors. eta vs tors. theta energy: -9.048 Dist. restrs. and SS energy: -0.000 (S_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: 441 Temperature: 1.200000 Total energy: -151.650795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.650795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.740735 (E_RNA) where: Base-Base interactions energy: -88.511 where: short stacking energy: -47.678 Base-Backbone interact. energy: -0.287 local terms energy: -62.942412 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -14.146 flat angles P-C4'-P energy: -6.394 tors. eta vs tors. theta energy: -7.180 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -137.008095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.008095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.297467 (E_RNA) where: Base-Base interactions energy: -71.518 where: short stacking energy: -39.103 Base-Backbone interact. energy: 2.243 local terms energy: -68.022798 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -6.198 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: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -162.961528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.961528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.029655 (E_RNA) where: Base-Base interactions energy: -90.886 where: short stacking energy: -58.342 Base-Backbone interact. energy: -0.687 local terms energy: -71.456512 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -13.495 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -7.112 tors. eta vs tors. theta energy: -11.055 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -145.830873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.830873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.846676 (E_RNA) where: Base-Base interactions energy: -73.304 where: short stacking energy: -41.248 Base-Backbone interact. energy: -0.198 local terms energy: -72.344883 where: bonds (distance) C4'-P energy: -13.806 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -3.923 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: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -292.995319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.995319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.995319 (E_RNA) where: Base-Base interactions energy: -182.736 where: short stacking energy: -101.481 Base-Backbone interact. energy: -0.126 local terms energy: -110.133573 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -28.055 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: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -297.444428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.444428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.444428 (E_RNA) where: Base-Base interactions energy: -179.494 where: short stacking energy: -98.693 Base-Backbone interact. energy: -0.134 local terms energy: -117.816083 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -31.255 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: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -264.440371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.440371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.009847 (E_RNA) where: Base-Base interactions energy: -161.290 where: short stacking energy: -91.671 Base-Backbone interact. energy: -0.002 local terms energy: -103.717989 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -28.612 Dist. restrs. and SS energy: 0.569 (S_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: 442 Temperature: 1.050000 Total energy: -272.365684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.365684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.425850 (E_RNA) where: Base-Base interactions energy: -176.169 where: short stacking energy: -101.928 Base-Backbone interact. energy: 1.758 local terms energy: -98.015304 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -26.011 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: 442 Temperature: 1.100000 Total energy: -193.997978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.997978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.997978 (E_RNA) where: Base-Base interactions energy: -123.313 where: short stacking energy: -63.756 Base-Backbone interact. energy: 0.247 local terms energy: -70.931402 where: bonds (distance) C4'-P energy: -13.752 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -13.975 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -9.442 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -176.830078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.830078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.860752 (E_RNA) where: Base-Base interactions energy: -99.267 where: short stacking energy: -64.422 Base-Backbone interact. energy: -0.494 local terms energy: -77.100089 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -13.431 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: 442 Temperature: 1.200000 Total energy: -174.620142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.620142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.777583 (E_RNA) where: Base-Base interactions energy: -97.080 where: short stacking energy: -59.873 Base-Backbone interact. energy: 0.353 local terms energy: -78.050814 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -10.575 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: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -166.578905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.578905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.629077 (E_RNA) where: Base-Base interactions energy: -92.478 where: short stacking energy: -44.018 Base-Backbone interact. energy: -0.116 local terms energy: -74.035814 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -4.563 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: 442 Temperature: 1.300000 Total energy: -141.301357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.301357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.321333 (E_RNA) where: Base-Base interactions energy: -68.893 where: short stacking energy: -46.275 Base-Backbone interact. energy: -0.112 local terms energy: -72.316971 where: bonds (distance) C4'-P energy: -8.949 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -7.139 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: 442 Temperature: 1.350000 Total energy: -146.584312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.584312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.670795 (E_RNA) where: Base-Base interactions energy: -85.097 where: short stacking energy: -43.907 Base-Backbone interact. energy: -0.109 local terms energy: -61.464663 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -13.678 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -5.866 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: 1, replica: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -296.444060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.444060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.444060 (E_RNA) where: Base-Base interactions energy: -194.603 where: short stacking energy: -103.616 Base-Backbone interact. energy: -0.268 local terms energy: -101.572919 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -29.694 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -283.095642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.095642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.172683 (E_RNA) where: Base-Base interactions energy: -172.950 where: short stacking energy: -92.134 Base-Backbone interact. energy: -0.006 local terms energy: -110.216546 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -29.525 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: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -280.918476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.918476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.919644 (E_RNA) where: Base-Base interactions energy: -172.179 where: short stacking energy: -94.471 Base-Backbone interact. energy: 0.082 local terms energy: -108.823334 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -26.909 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: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -255.655606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.655606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.928405 (E_RNA) where: Base-Base interactions energy: -156.328 where: short stacking energy: -83.591 Base-Backbone interact. energy: -0.115 local terms energy: -99.485321 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -24.611 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: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -187.555060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.555060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.555060 (E_RNA) where: Base-Base interactions energy: -112.023 where: short stacking energy: -60.858 Base-Backbone interact. energy: -0.154 local terms energy: -75.378295 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -13.575 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: 6, replica: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -162.722508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.722508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.731205 (E_RNA) where: Base-Base interactions energy: -87.088 where: short stacking energy: -55.551 Base-Backbone interact. energy: -0.163 local terms energy: -75.480071 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -8.390 tors. eta vs tors. theta energy: -12.381 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: 443 Temperature: 1.200000 Total energy: -164.992903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.992903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.992903 (E_RNA) where: Base-Base interactions energy: -97.588 where: short stacking energy: -39.604 Base-Backbone interact. energy: -0.223 local terms energy: -67.182485 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -13.660 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -4.096 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: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -153.282481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.282481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.282481 (E_RNA) where: Base-Base interactions energy: -79.649 where: short stacking energy: -45.515 Base-Backbone interact. energy: -0.267 local terms energy: -73.367031 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -5.737 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: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -148.603455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.603455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.638306 (E_RNA) where: Base-Base interactions energy: -74.172 where: short stacking energy: -36.949 Base-Backbone interact. energy: -0.276 local terms energy: -74.190962 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -4.434 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: 10, replica: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -134.015646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.015646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.180164 (E_RNA) where: Base-Base interactions energy: -67.346 where: short stacking energy: -38.008 Base-Backbone interact. energy: -0.378 local terms energy: -66.456438 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -7.645 tors. eta vs tors. theta energy: -7.449 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -282.996473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.996473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.372749 (E_RNA) where: Base-Base interactions energy: -175.554 where: short stacking energy: -100.684 Base-Backbone interact. energy: -0.041 local terms energy: -107.777295 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -27.251 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: 2, replica: 4 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -273.783600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.783600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.851344 (E_RNA) where: Base-Base interactions energy: -172.364 where: short stacking energy: -93.305 Base-Backbone interact. energy: -0.109 local terms energy: -101.378677 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -27.093 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -285.718026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.718026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.718026 (E_RNA) where: Base-Base interactions energy: -171.991 where: short stacking energy: -95.686 Base-Backbone interact. energy: -0.020 local terms energy: -113.707246 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -15.879 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: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -279.928109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.928109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.000926 (E_RNA) where: Base-Base interactions energy: -167.517 where: short stacking energy: -97.712 Base-Backbone interact. energy: -0.010 local terms energy: -112.474662 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -30.441 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: 444 Temperature: 1.100000 Total energy: -184.844424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.844424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.954129 (E_RNA) where: Base-Base interactions energy: -102.814 where: short stacking energy: -55.730 Base-Backbone interact. energy: -0.432 local terms energy: -81.708883 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -6.468 tors. eta vs tors. theta energy: -15.881 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: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -190.142256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.142256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.142256 (E_RNA) where: Base-Base interactions energy: -106.736 where: short stacking energy: -53.805 Base-Backbone interact. energy: -0.425 local terms energy: -82.981445 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -13.059 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: 7, replica: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -169.075899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.075899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.091986 (E_RNA) where: Base-Base interactions energy: -102.469 where: short stacking energy: -45.972 Base-Backbone interact. energy: -0.284 local terms energy: -66.338937 where: bonds (distance) C4'-P energy: -12.408 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -7.334 tors. eta vs tors. theta energy: -8.296 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -153.724855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.724855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.837400 (E_RNA) where: Base-Base interactions energy: -88.012 where: short stacking energy: -51.892 Base-Backbone interact. energy: 1.985 local terms energy: -67.809910 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -11.883 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -8.598 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -144.203365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.203365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.203365 (E_RNA) where: Base-Base interactions energy: -78.035 where: short stacking energy: -47.884 Base-Backbone interact. energy: -0.168 local terms energy: -66.000272 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -10.914 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -7.114 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: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -133.127271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.127271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.127271 (E_RNA) where: Base-Base interactions energy: -72.023 where: short stacking energy: -45.494 Base-Backbone interact. energy: -0.157 local terms energy: -60.947516 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -11.564 flat angles P-C4'-P energy: -6.128 tors. eta vs tors. theta energy: -4.641 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: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -289.439179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.439179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.449489 (E_RNA) where: Base-Base interactions energy: -176.345 where: short stacking energy: -96.624 Base-Backbone interact. energy: -0.657 local terms energy: -112.447690 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -28.971 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: 6 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -292.095507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.095507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.095507 (E_RNA) where: Base-Base interactions energy: -190.710 where: short stacking energy: -102.620 Base-Backbone interact. energy: -0.027 local terms energy: -101.359374 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -29.289 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: 3, replica: 4 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -267.014695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.014695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.023366 (E_RNA) where: Base-Base interactions energy: -165.391 where: short stacking energy: -91.906 Base-Backbone interact. energy: -0.174 local terms energy: -101.458769 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -27.175 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: 445 Temperature: 1.050000 Total energy: -268.205615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.205615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.205615 (E_RNA) where: Base-Base interactions energy: -166.862 where: short stacking energy: -90.381 Base-Backbone interact. energy: -0.019 local terms energy: -101.323980 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -24.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -200.406414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.406414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.494336 (E_RNA) where: Base-Base interactions energy: -119.589 where: short stacking energy: -60.290 Base-Backbone interact. energy: -0.554 local terms energy: -80.351587 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -5.633 tors. eta vs tors. theta energy: -15.653 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: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -188.521898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.521898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.524404 (E_RNA) where: Base-Base interactions energy: -113.379 where: short stacking energy: -69.675 Base-Backbone interact. energy: 0.051 local terms energy: -75.195931 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -13.041 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -12.767 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: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -164.507197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.507197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.507197 (E_RNA) where: Base-Base interactions energy: -84.883 where: short stacking energy: -55.309 Base-Backbone interact. energy: -0.160 local terms energy: -79.464679 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -9.097 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: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -150.524220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.524220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.558646 (E_RNA) where: Base-Base interactions energy: -69.055 where: short stacking energy: -45.481 Base-Backbone interact. energy: -0.170 local terms energy: -81.333656 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -14.806 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -10.876 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: 445 Temperature: 1.300000 Total energy: -153.818913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.818913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.997452 (E_RNA) where: Base-Base interactions energy: -82.791 where: short stacking energy: -60.035 Base-Backbone interact. energy: -0.135 local terms energy: -71.071533 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -7.162 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -129.072490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.072490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.125004 (E_RNA) where: Base-Base interactions energy: -63.651 where: short stacking energy: -38.588 Base-Backbone interact. energy: -0.403 local terms energy: -65.071138 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -13.627 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -3.605 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: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -284.399139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.399139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.444443 (E_RNA) where: Base-Base interactions energy: -177.581 where: short stacking energy: -100.013 Base-Backbone interact. energy: -0.029 local terms energy: -106.834959 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -31.067 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: 446 Temperature: 0.950000 Total energy: -284.404027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.404027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.594595 (E_RNA) where: Base-Base interactions energy: -175.416 where: short stacking energy: -92.989 Base-Backbone interact. energy: -0.037 local terms energy: -109.142223 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -26.981 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: 3, replica: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -266.409470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.409470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.409470 (E_RNA) where: Base-Base interactions energy: -169.440 where: short stacking energy: -87.663 Base-Backbone interact. energy: -0.204 local terms energy: -96.764868 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -22.337 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: 4, replica: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -267.911005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.911005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.926079 (E_RNA) where: Base-Base interactions energy: -167.882 where: short stacking energy: -91.779 Base-Backbone interact. energy: -0.020 local terms energy: -100.023871 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -26.026 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: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -182.944364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.944364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.970545 (E_RNA) where: Base-Base interactions energy: -103.123 where: short stacking energy: -58.346 Base-Backbone interact. energy: -0.108 local terms energy: -79.739296 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -8.548 tors. eta vs tors. theta energy: -11.151 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: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -202.504720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.504720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.518673 (E_RNA) where: Base-Base interactions energy: -116.828 where: short stacking energy: -56.448 Base-Backbone interact. energy: -0.454 local terms energy: -85.236737 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -10.234 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: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -166.183906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.183906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.183906 (E_RNA) where: Base-Base interactions energy: -91.985 where: short stacking energy: -48.406 Base-Backbone interact. energy: -0.164 local terms energy: -74.034737 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -12.197 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: 8, replica: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -147.758296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.758296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.768434 (E_RNA) where: Base-Base interactions energy: -77.623 where: short stacking energy: -40.201 Base-Backbone interact. energy: -0.255 local terms energy: -69.890050 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -16.707 flat angles P-C4'-P energy: -6.426 tors. eta vs tors. theta energy: -8.513 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -141.681983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.681983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.681983 (E_RNA) where: Base-Base interactions energy: -73.870 where: short stacking energy: -42.663 Base-Backbone interact. energy: -0.401 local terms energy: -67.410726 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: 1.299 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: 10, replica: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -126.989299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.989299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.989299 (E_RNA) where: Base-Base interactions energy: -57.322 where: short stacking energy: -27.059 Base-Backbone interact. energy: 0.573 local terms energy: -70.240367 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -10.461 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: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -292.845223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.845223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.865311 (E_RNA) where: Base-Base interactions energy: -185.441 where: short stacking energy: -106.156 Base-Backbone interact. energy: -0.008 local terms energy: -107.416335 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -29.033 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: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -286.716034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.716034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.729616 (E_RNA) where: Base-Base interactions energy: -172.552 where: short stacking energy: -90.169 Base-Backbone interact. energy: -0.017 local terms energy: -114.160501 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -30.994 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: 447 Temperature: 1.000000 Total energy: -259.301147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.301147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.327481 (E_RNA) where: Base-Base interactions energy: -163.379 where: short stacking energy: -82.439 Base-Backbone interact. energy: -0.248 local terms energy: -95.700603 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -14.641 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: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -269.652706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.652706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.659945 (E_RNA) where: Base-Base interactions energy: -158.522 where: short stacking energy: -89.219 Base-Backbone interact. energy: -0.060 local terms energy: -111.078316 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -26.248 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: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -168.902724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.902724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.904497 (E_RNA) where: Base-Base interactions energy: -99.890 where: short stacking energy: -56.893 Base-Backbone interact. energy: -0.213 local terms energy: -68.801960 where: bonds (distance) C4'-P energy: -10.121 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -15.686 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -13.218 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -184.246039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.246039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.246039 (E_RNA) where: Base-Base interactions energy: -109.292 where: short stacking energy: -56.176 Base-Backbone interact. energy: -0.394 local terms energy: -74.560449 where: bonds (distance) C4'-P energy: -13.371 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -19.931 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -6.796 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: 7, replica: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -156.533090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.533090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.533090 (E_RNA) where: Base-Base interactions energy: -85.473 where: short stacking energy: -52.052 Base-Backbone interact. energy: 0.898 local terms energy: -71.958320 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -2.308 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: 8, replica: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -198.328950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.328950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.424092 (E_RNA) where: Base-Base interactions energy: -121.015 where: short stacking energy: -54.213 Base-Backbone interact. energy: -0.164 local terms energy: -77.244856 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -13.238 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -13.070 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: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -142.805887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.805887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.805887 (E_RNA) where: Base-Base interactions energy: -73.039 where: short stacking energy: -42.878 Base-Backbone interact. energy: -0.309 local terms energy: -69.458446 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -12.126 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -6.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -148.997318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.997318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.997318 (E_RNA) where: Base-Base interactions energy: -84.363 where: short stacking energy: -47.731 Base-Backbone interact. energy: -0.383 local terms energy: -64.251861 where: bonds (distance) C4'-P energy: -10.140 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -9.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -281.859819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.859819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.859819 (E_RNA) where: Base-Base interactions energy: -173.895 where: short stacking energy: -94.125 Base-Backbone interact. energy: -0.005 local terms energy: -107.959454 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -27.415 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: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -285.346872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.346872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.427755 (E_RNA) where: Base-Base interactions energy: -180.736 where: short stacking energy: -97.286 Base-Backbone interact. energy: -0.012 local terms energy: -104.679421 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -28.271 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: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -276.862915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.862915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.897356 (E_RNA) where: Base-Base interactions energy: -174.749 where: short stacking energy: -94.827 Base-Backbone interact. energy: -0.140 local terms energy: -102.008805 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -30.338 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: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -269.510203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.510203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.510203 (E_RNA) where: Base-Base interactions energy: -166.137 where: short stacking energy: -90.117 Base-Backbone interact. energy: -0.013 local terms energy: -103.360110 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -25.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -207.334447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.334447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.882215 (E_RNA) where: Base-Base interactions energy: -125.151 where: short stacking energy: -70.247 Base-Backbone interact. energy: -0.089 local terms energy: -82.641974 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -11.693 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -193.910929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.910929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.910929 (E_RNA) where: Base-Base interactions energy: -112.125 where: short stacking energy: -56.786 Base-Backbone interact. energy: -0.221 local terms energy: -81.565318 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -9.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -236.785092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.785092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.794289 (E_RNA) where: Base-Base interactions energy: -147.136 where: short stacking energy: -74.504 Base-Backbone interact. energy: -0.203 local terms energy: -89.455631 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -16.985 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: 448 Temperature: 1.250000 Total energy: -159.985442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.985442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.997956 (E_RNA) where: Base-Base interactions energy: -79.894 where: short stacking energy: -53.205 Base-Backbone interact. energy: -0.275 local terms energy: -79.829686 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -8.235 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: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -132.606053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.606053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.749027 (E_RNA) where: Base-Base interactions energy: -73.867 where: short stacking energy: -37.477 Base-Backbone interact. energy: -0.193 local terms energy: -58.688398 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -10.013 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -2.415 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: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -142.574305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.574305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.786942 (E_RNA) where: Base-Base interactions energy: -66.611 where: short stacking energy: -35.377 Base-Backbone interact. energy: -0.672 local terms energy: -75.504758 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -5.435 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -281.163079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.163079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.163079 (E_RNA) where: Base-Base interactions energy: -169.706 where: short stacking energy: -92.530 Base-Backbone interact. energy: -0.108 local terms energy: -111.348981 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -27.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -275.529286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.529286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.600603 (E_RNA) where: Base-Base interactions energy: -175.471 where: short stacking energy: -95.724 Base-Backbone interact. energy: -0.032 local terms energy: -100.097823 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -25.814 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: 449 Temperature: 1.000000 Total energy: -270.273723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.273723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.637727 (E_RNA) where: Base-Base interactions energy: -164.442 where: short stacking energy: -91.569 Base-Backbone interact. energy: -0.106 local terms energy: -106.090037 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -24.111 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -269.908566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.908566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.908566 (E_RNA) where: Base-Base interactions energy: -168.169 where: short stacking energy: -88.611 Base-Backbone interact. energy: -0.035 local terms energy: -101.704832 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -23.675 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: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -254.775182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.775182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.851104 (E_RNA) where: Base-Base interactions energy: -155.578 where: short stacking energy: -79.967 Base-Backbone interact. energy: 3.534 local terms energy: -102.807769 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -24.574 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -192.450602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.450602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.457963 (E_RNA) where: Base-Base interactions energy: -120.396 where: short stacking energy: -67.685 Base-Backbone interact. energy: -0.644 local terms energy: -71.417637 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -16.976 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -11.309 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -175.875195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.875195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.898909 (E_RNA) where: Base-Base interactions energy: -90.251 where: short stacking energy: -44.591 Base-Backbone interact. energy: -0.295 local terms energy: -85.352549 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -11.953 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: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -156.253460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.253460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.334673 (E_RNA) where: Base-Base interactions energy: -80.502 where: short stacking energy: -49.761 Base-Backbone interact. energy: -0.556 local terms energy: -75.276980 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -8.775 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: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -139.054718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.054718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.116649 (E_RNA) where: Base-Base interactions energy: -66.847 where: short stacking energy: -39.447 Base-Backbone interact. energy: -0.944 local terms energy: -71.325872 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -17.038 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -3.534 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: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -132.179491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.179491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.194042 (E_RNA) where: Base-Base interactions energy: -67.846 where: short stacking energy: -40.988 Base-Backbone interact. energy: -0.248 local terms energy: -64.100013 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -9.988 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -5.400 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: 450 Temperature: 0.900000 Total energy: -275.628859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.628859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.628859 (E_RNA) where: Base-Base interactions energy: -164.392 where: short stacking energy: -98.162 Base-Backbone interact. energy: -0.009 local terms energy: -111.227515 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -27.925 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: 2, replica: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -277.866721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.866721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.885306 (E_RNA) where: Base-Base interactions energy: -168.092 where: short stacking energy: -88.461 Base-Backbone interact. energy: -0.134 local terms energy: -109.659600 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -28.622 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: 450 Temperature: 1.000000 Total energy: -265.501957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.501957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.501957 (E_RNA) where: Base-Base interactions energy: -169.480 where: short stacking energy: -88.034 Base-Backbone interact. energy: -0.068 local terms energy: -95.953585 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -7.894 tors. eta vs tors. theta energy: -26.857 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: 4, replica: 5 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -262.033285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.033285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.033285 (E_RNA) where: Base-Base interactions energy: -162.526 where: short stacking energy: -91.453 Base-Backbone interact. energy: -0.164 local terms energy: -99.343096 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -25.008 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: 5, replica: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -198.512711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.512711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.512711 (E_RNA) where: Base-Base interactions energy: -124.377 where: short stacking energy: -54.806 Base-Backbone interact. energy: 1.053 local terms energy: -75.188748 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -13.404 flat angles P-C4'-P energy: -14.091 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: 6, replica: 7 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -252.545499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.545499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.783413 (E_RNA) where: Base-Base interactions energy: -163.601 where: short stacking energy: -82.439 Base-Backbone interact. energy: -0.298 local terms energy: -88.884991 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -17.604 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -168.999651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.999651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.021667 (E_RNA) where: Base-Base interactions energy: -92.728 where: short stacking energy: -48.857 Base-Backbone interact. energy: -0.359 local terms energy: -75.934685 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -6.841 tors. eta vs tors. theta energy: -12.512 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -149.413817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.413817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.471903 (E_RNA) where: Base-Base interactions energy: -75.168 where: short stacking energy: -44.982 Base-Backbone interact. energy: -0.282 local terms energy: -74.022229 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -13.943 flat angles P-C4'-P energy: -8.898 tors. eta vs tors. theta energy: -10.479 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: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -145.190561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.190561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.190561 (E_RNA) where: Base-Base interactions energy: -71.055 where: short stacking energy: -33.533 Base-Backbone interact. energy: -0.330 local terms energy: -73.805519 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -1.986 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: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -140.872760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.872760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.872760 (E_RNA) where: Base-Base interactions energy: -82.469 where: short stacking energy: -54.812 Base-Backbone interact. energy: -0.018 local terms energy: -58.385356 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -11.009 flat angles P-C4'-P energy: -5.957 tors. eta vs tors. theta energy: -0.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -279.331594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.331594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.385314 (E_RNA) where: Base-Base interactions energy: -172.418 where: short stacking energy: -95.023 Base-Backbone interact. energy: -0.070 local terms energy: -106.897139 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -28.747 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -291.370907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.370907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.370907 (E_RNA) where: Base-Base interactions energy: -181.455 where: short stacking energy: -97.492 Base-Backbone interact. energy: -0.002 local terms energy: -109.913730 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -30.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -279.348201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.348201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.472367 (E_RNA) where: Base-Base interactions energy: -170.920 where: short stacking energy: -93.919 Base-Backbone interact. energy: -0.168 local terms energy: -108.384332 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -30.562 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: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -268.330133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.330133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.330133 (E_RNA) where: Base-Base interactions energy: -161.660 where: short stacking energy: -84.189 Base-Backbone interact. energy: -0.273 local terms energy: -106.396781 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -27.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -202.822872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.822872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.885758 (E_RNA) where: Base-Base interactions energy: -109.276 where: short stacking energy: -58.929 Base-Backbone interact. energy: -0.530 local terms energy: -93.079277 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -19.354 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: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -223.408360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.408360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.251305 (E_RNA) where: Base-Base interactions energy: -144.975 where: short stacking energy: -74.787 Base-Backbone interact. energy: -0.157 local terms energy: -79.119496 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -13.430 flat angles P-C4'-P energy: -6.451 tors. eta vs tors. theta energy: -17.158 Dist. restrs. and SS energy: 0.843 (S_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: 451 Temperature: 1.200000 Total energy: -179.966156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.966156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.042005 (E_RNA) where: Base-Base interactions energy: -103.099 where: short stacking energy: -51.844 Base-Backbone interact. energy: -0.706 local terms energy: -76.236485 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -13.075 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -161.711597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.711597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.090482 (E_RNA) where: Base-Base interactions energy: -83.004 where: short stacking energy: -40.637 Base-Backbone interact. energy: -0.245 local terms energy: -78.841202 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -8.819 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: 9, replica: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -149.870607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.870607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.894642 (E_RNA) where: Base-Base interactions energy: -78.213 where: short stacking energy: -37.824 Base-Backbone interact. energy: -0.041 local terms energy: -71.640977 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -8.200 tors. eta vs tors. theta energy: -7.092 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: 451 Temperature: 1.350000 Total energy: -133.576892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.576892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.626122 (E_RNA) where: Base-Base interactions energy: -72.395 where: short stacking energy: -40.112 Base-Backbone interact. energy: -0.397 local terms energy: -60.834023 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -14.201 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -1.826 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: 452 Temperature: 0.900000 Total energy: -285.703571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.703571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.971595 (E_RNA) where: Base-Base interactions energy: -180.269 where: short stacking energy: -95.171 Base-Backbone interact. energy: -0.011 local terms energy: -105.691580 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -26.502 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -282.668018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.668018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.694815 (E_RNA) where: Base-Base interactions energy: -172.795 where: short stacking energy: -100.894 Base-Backbone interact. energy: -0.021 local terms energy: -109.878567 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -34.472 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -275.749995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.749995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.749995 (E_RNA) where: Base-Base interactions energy: -173.527 where: short stacking energy: -97.057 Base-Backbone interact. energy: -0.297 local terms energy: -101.926546 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -28.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -284.295808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.295808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.362272 (E_RNA) where: Base-Base interactions energy: -174.237 where: short stacking energy: -99.162 Base-Backbone interact. energy: -0.015 local terms energy: -110.110600 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -31.807 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -200.253531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.253531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.253531 (E_RNA) where: Base-Base interactions energy: -121.420 where: short stacking energy: -57.942 Base-Backbone interact. energy: -1.491 local terms energy: -77.342512 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -15.876 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: 6, replica: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -191.329918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.329918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.339016 (E_RNA) where: Base-Base interactions energy: -104.667 where: short stacking energy: -47.772 Base-Backbone interact. energy: 1.081 local terms energy: -87.752956 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -11.636 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: 452 Temperature: 1.200000 Total energy: -186.235247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.235247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.251794 (E_RNA) where: Base-Base interactions energy: -98.449 where: short stacking energy: -49.990 Base-Backbone interact. energy: -0.461 local terms energy: -87.341367 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -15.356 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: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -165.713712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.713712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.134302 (E_RNA) where: Base-Base interactions energy: -85.777 where: short stacking energy: -49.787 Base-Backbone interact. energy: 0.046 local terms energy: -80.402719 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -13.902 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -10.113 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -144.695331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.695331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.738576 (E_RNA) where: Base-Base interactions energy: -78.668 where: short stacking energy: -39.295 Base-Backbone interact. energy: -0.114 local terms energy: -65.956635 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -18.310 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -4.305 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -155.905468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.905468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.905468 (E_RNA) where: Base-Base interactions energy: -85.817 where: short stacking energy: -54.468 Base-Backbone interact. energy: -0.327 local terms energy: -69.761988 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -6.778 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: 1, replica: 3 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -296.427644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.427644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.427644 (E_RNA) where: Base-Base interactions energy: -183.769 where: short stacking energy: -110.549 Base-Backbone interact. energy: -0.069 local terms energy: -112.589229 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -29.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -281.962867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.962867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.016956 (E_RNA) where: Base-Base interactions energy: -175.493 where: short stacking energy: -99.352 Base-Backbone interact. energy: -0.051 local terms energy: -106.472802 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -13.518 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -30.591 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -293.605373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.605373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.618878 (E_RNA) where: Base-Base interactions energy: -184.433 where: short stacking energy: -102.972 Base-Backbone interact. energy: -0.041 local terms energy: -109.144461 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -30.818 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: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -272.710264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.710264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.710264 (E_RNA) where: Base-Base interactions energy: -166.051 where: short stacking energy: -88.266 Base-Backbone interact. energy: -0.003 local terms energy: -106.656248 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -25.322 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: 5, replica: 2 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -207.388411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.388411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.388411 (E_RNA) where: Base-Base interactions energy: -124.818 where: short stacking energy: -65.314 Base-Backbone interact. energy: -0.494 local terms energy: -82.076226 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -7.042 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: 6, replica: 7 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -195.043346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.043346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.109918 (E_RNA) where: Base-Base interactions energy: -118.917 where: short stacking energy: -53.583 Base-Backbone interact. energy: -0.161 local terms energy: -76.032456 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -14.271 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -10.142 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: 8 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -167.702520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.702520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.708446 (E_RNA) where: Base-Base interactions energy: -87.508 where: short stacking energy: -60.826 Base-Backbone interact. energy: -0.116 local terms energy: -80.085032 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -13.288 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -159.597837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.597837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.670844 (E_RNA) where: Base-Base interactions energy: -88.048 where: short stacking energy: -61.533 Base-Backbone interact. energy: -0.228 local terms energy: -71.394644 where: bonds (distance) C4'-P energy: -7.957 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -10.512 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: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -144.826523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.826523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.906948 (E_RNA) where: Base-Base interactions energy: -81.268 where: short stacking energy: -47.609 Base-Backbone interact. energy: -0.075 local terms energy: -63.563978 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -11.301 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -9.078 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: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -151.446262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.446262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.474425 (E_RNA) where: Base-Base interactions energy: -80.792 where: short stacking energy: -46.012 Base-Backbone interact. energy: -0.200 local terms energy: -70.482492 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -9.907 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: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -281.641745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.641745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.801428 (E_RNA) where: Base-Base interactions energy: -174.156 where: short stacking energy: -90.251 Base-Backbone interact. energy: -0.302 local terms energy: -107.343938 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -27.238 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: 454 Temperature: 0.950000 Total energy: -296.242378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.242378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.286630 (E_RNA) where: Base-Base interactions energy: -188.808 where: short stacking energy: -108.992 Base-Backbone interact. energy: -0.020 local terms energy: -107.458278 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -29.780 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: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -262.449383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.449383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.473412 (E_RNA) where: Base-Base interactions energy: -165.011 where: short stacking energy: -83.332 Base-Backbone interact. energy: -0.120 local terms energy: -97.341889 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -22.226 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: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -268.860061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.860061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.860061 (E_RNA) where: Base-Base interactions energy: -166.983 where: short stacking energy: -90.565 Base-Backbone interact. energy: -0.082 local terms energy: -101.794626 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -25.416 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: 5, replica: 7 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -201.081928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.081928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.140413 (E_RNA) where: Base-Base interactions energy: -122.270 where: short stacking energy: -61.720 Base-Backbone interact. energy: 0.761 local terms energy: -79.630700 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -13.723 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: 6, replica: 2 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -202.360963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.360963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.378831 (E_RNA) where: Base-Base interactions energy: -121.107 where: short stacking energy: -57.725 Base-Backbone interact. energy: 0.119 local terms energy: -81.390853 where: bonds (distance) C4'-P energy: -12.204 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -14.530 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: 454 Temperature: 1.200000 Total energy: -162.881112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.881112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.955949 (E_RNA) where: Base-Base interactions energy: -87.297 where: short stacking energy: -50.211 Base-Backbone interact. energy: -0.506 local terms energy: -75.152991 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -9.520 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: 8 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -145.686020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.686020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.686020 (E_RNA) where: Base-Base interactions energy: -77.410 where: short stacking energy: -40.516 Base-Backbone interact. energy: -0.899 local terms energy: -67.376395 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -10.019 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -5.783 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: 9, replica: 1 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -152.541465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.541465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.541465 (E_RNA) where: Base-Base interactions energy: -83.501 where: short stacking energy: -45.837 Base-Backbone interact. energy: -0.229 local terms energy: -68.811779 where: bonds (distance) C4'-P energy: -10.501 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -15.673 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -7.428 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: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -146.294855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.294855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.294855 (E_RNA) where: Base-Base interactions energy: -74.202 where: short stacking energy: -46.508 Base-Backbone interact. energy: -0.116 local terms energy: -71.976972 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -8.124 tors. eta vs tors. theta energy: -7.099 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: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -289.957444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.957444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.018980 (E_RNA) where: Base-Base interactions energy: -178.309 where: short stacking energy: -98.956 Base-Backbone interact. energy: -0.006 local terms energy: -111.703792 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -30.524 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: 2, replica: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -274.199343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.199343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.199343 (E_RNA) where: Base-Base interactions energy: -174.120 where: short stacking energy: -93.396 Base-Backbone interact. energy: -0.072 local terms energy: -100.007511 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -26.613 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -266.218955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.218955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.218955 (E_RNA) where: Base-Base interactions energy: -164.249 where: short stacking energy: -91.460 Base-Backbone interact. energy: -0.047 local terms energy: -101.923212 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -25.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -268.056192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.056192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.058393 (E_RNA) where: Base-Base interactions energy: -165.976 where: short stacking energy: -84.990 Base-Backbone interact. energy: -0.055 local terms energy: -102.027514 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -26.127 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: 455 Temperature: 1.100000 Total energy: -190.590846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.590846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.629343 (E_RNA) where: Base-Base interactions energy: -104.525 where: short stacking energy: -64.003 Base-Backbone interact. energy: -0.246 local terms energy: -85.857920 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -15.426 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: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -207.539148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.539148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.669567 (E_RNA) where: Base-Base interactions energy: -124.851 where: short stacking energy: -68.779 Base-Backbone interact. energy: 0.435 local terms energy: -83.253141 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -16.881 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -150.404771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.404771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.582434 (E_RNA) where: Base-Base interactions energy: -73.772 where: short stacking energy: -40.877 Base-Backbone interact. energy: 0.548 local terms energy: -77.358121 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -16.975 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -8.565 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -148.889117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.889117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.995113 (E_RNA) where: Base-Base interactions energy: -80.381 where: short stacking energy: -51.219 Base-Backbone interact. energy: -0.133 local terms energy: -68.481573 where: bonds (distance) C4'-P energy: -11.088 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -4.838 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -153.155893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.155893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.168931 (E_RNA) where: Base-Base interactions energy: -81.521 where: short stacking energy: -48.918 Base-Backbone interact. energy: -0.094 local terms energy: -71.553835 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: -4.904 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: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -146.053192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.053192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.107783 (E_RNA) where: Base-Base interactions energy: -71.338 where: short stacking energy: -44.297 Base-Backbone interact. energy: -0.381 local terms energy: -74.388900 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -3.589 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: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -283.983745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.983745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.983745 (E_RNA) where: Base-Base interactions energy: -172.443 where: short stacking energy: -94.693 Base-Backbone interact. energy: -0.258 local terms energy: -111.282548 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -25.293 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: 2, replica: 4 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -271.035065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.035065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.170989 (E_RNA) where: Base-Base interactions energy: -168.503 where: short stacking energy: -92.482 Base-Backbone interact. energy: -0.052 local terms energy: -102.616268 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -22.385 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: 3, replica: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -281.880925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.880925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.591467 (E_RNA) where: Base-Base interactions energy: -179.220 where: short stacking energy: -94.321 Base-Backbone interact. energy: -0.018 local terms energy: -103.353341 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -27.855 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -264.630158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.630158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.644391 (E_RNA) where: Base-Base interactions energy: -171.725 where: short stacking energy: -94.328 Base-Backbone interact. energy: -0.229 local terms energy: -92.690010 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -27.235 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -214.047660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.047660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.047660 (E_RNA) where: Base-Base interactions energy: -122.323 where: short stacking energy: -66.641 Base-Backbone interact. energy: -1.354 local terms energy: -90.371392 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -15.975 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: 7 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -184.804030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.804030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.884593 (E_RNA) where: Base-Base interactions energy: -101.608 where: short stacking energy: -63.881 Base-Backbone interact. energy: -0.039 local terms energy: -83.238111 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -17.377 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -150.691112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.691112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.757851 (E_RNA) where: Base-Base interactions energy: -86.655 where: short stacking energy: -44.012 Base-Backbone interact. energy: -0.316 local terms energy: -63.786720 where: bonds (distance) C4'-P energy: -13.035 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -6.553 tors. eta vs tors. theta energy: -6.755 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: 456 Temperature: 1.250000 Total energy: -155.664057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.664057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.689441 (E_RNA) where: Base-Base interactions energy: -76.990 where: short stacking energy: -46.896 Base-Backbone interact. energy: -0.070 local terms energy: -78.629875 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -14.186 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -11.100 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -165.084563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.084563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.169890 (E_RNA) where: Base-Base interactions energy: -84.997 where: short stacking energy: -44.518 Base-Backbone interact. energy: -0.143 local terms energy: -80.029522 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -8.693 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: 8 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -127.849716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.849716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.849716 (E_RNA) where: Base-Base interactions energy: -61.351 where: short stacking energy: -33.996 Base-Backbone interact. energy: -0.403 local terms energy: -66.095850 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -1.647 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: 1, replica: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -291.656876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.656876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.658347 (E_RNA) where: Base-Base interactions energy: -180.691 where: short stacking energy: -96.949 Base-Backbone interact. energy: -0.199 local terms energy: -110.768749 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -30.229 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: 457 Temperature: 0.950000 Total energy: -295.840083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.840083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.841246 (E_RNA) where: Base-Base interactions energy: -181.956 where: short stacking energy: -101.336 Base-Backbone interact. energy: -0.027 local terms energy: -113.858875 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -34.146 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: 4 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -279.520103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.520103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.520103 (E_RNA) where: Base-Base interactions energy: -165.460 where: short stacking energy: -89.707 Base-Backbone interact. energy: -0.002 local terms energy: -114.058181 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -29.800 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: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -276.141010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.141010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.141010 (E_RNA) where: Base-Base interactions energy: -180.474 where: short stacking energy: -100.342 Base-Backbone interact. energy: -0.296 local terms energy: -95.370687 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -27.322 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: 5, replica: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -208.371286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.371286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.407816 (E_RNA) where: Base-Base interactions energy: -126.354 where: short stacking energy: -68.199 Base-Backbone interact. energy: -1.464 local terms energy: -80.589108 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -6.460 tors. eta vs tors. theta energy: -17.471 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: 7 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -246.090874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.090874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.096914 (E_RNA) where: Base-Base interactions energy: -144.102 where: short stacking energy: -85.224 Base-Backbone interact. energy: -0.015 local terms energy: -101.980171 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -22.428 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -168.554205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.554205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.599598 (E_RNA) where: Base-Base interactions energy: -96.949 where: short stacking energy: -50.916 Base-Backbone interact. energy: -0.180 local terms energy: -71.470910 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -13.280 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -5.696 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: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -149.917090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.917090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.060532 (E_RNA) where: Base-Base interactions energy: -82.613 where: short stacking energy: -57.350 Base-Backbone interact. energy: -0.162 local terms energy: -67.285806 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -5.973 tors. eta vs tors. theta energy: -8.045 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: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -141.868014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.868014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.926017 (E_RNA) where: Base-Base interactions energy: -70.913 where: short stacking energy: -38.827 Base-Backbone interact. energy: -0.541 local terms energy: -70.472351 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -11.032 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -7.598 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: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -125.219634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.219634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.263831 (E_RNA) where: Base-Base interactions energy: -59.977 where: short stacking energy: -27.406 Base-Backbone interact. energy: -0.724 local terms energy: -64.562903 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -5.779 tors. eta vs tors. theta energy: 2.559 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: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -304.120653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.120653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.163202 (E_RNA) where: Base-Base interactions energy: -183.240 where: short stacking energy: -105.058 Base-Backbone interact. energy: -0.019 local terms energy: -120.904703 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -32.946 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -297.655700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.655700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.660670 (E_RNA) where: Base-Base interactions energy: -190.548 where: short stacking energy: -106.929 Base-Backbone interact. energy: -0.001 local terms energy: -107.111940 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -32.453 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -264.834835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.834835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.928395 (E_RNA) where: Base-Base interactions energy: -160.342 where: short stacking energy: -86.914 Base-Backbone interact. energy: -0.005 local terms energy: -104.581387 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -23.972 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: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -270.676362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.676362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.676362 (E_RNA) where: Base-Base interactions energy: -178.621 where: short stacking energy: -92.631 Base-Backbone interact. energy: -0.105 local terms energy: -91.949724 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -7.374 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -27.507 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: 5, replica: 7 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -239.695671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.695671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.740950 (E_RNA) where: Base-Base interactions energy: -145.690 where: short stacking energy: -66.533 Base-Backbone interact. energy: -0.260 local terms energy: -93.790530 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -17.182 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: 2 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -210.757391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.757391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.769244 (E_RNA) where: Base-Base interactions energy: -125.784 where: short stacking energy: -65.762 Base-Backbone interact. energy: -0.064 local terms energy: -84.920600 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -15.153 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: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -190.675235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.675235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.677471 (E_RNA) where: Base-Base interactions energy: -109.143 where: short stacking energy: -62.327 Base-Backbone interact. energy: -0.082 local terms energy: -81.452584 where: bonds (distance) C4'-P energy: -14.005 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -12.498 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: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -149.232913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.232913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.360760 (E_RNA) where: Base-Base interactions energy: -80.743 where: short stacking energy: -46.571 Base-Backbone interact. energy: -0.171 local terms energy: -68.447345 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -7.399 tors. eta vs tors. theta energy: -7.218 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: 8 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -161.128640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.128640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.190430 (E_RNA) where: Base-Base interactions energy: -92.003 where: short stacking energy: -32.567 Base-Backbone interact. energy: 1.250 local terms energy: -70.437573 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -2.558 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: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -149.445545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.445545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.639666 (E_RNA) where: Base-Base interactions energy: -76.620 where: short stacking energy: -38.777 Base-Backbone interact. energy: -0.035 local terms energy: -72.985146 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -4.475 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: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -313.574702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.574702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.597064 (E_RNA) where: Base-Base interactions energy: -193.718 where: short stacking energy: -106.901 Base-Backbone interact. energy: -0.011 local terms energy: -119.868455 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -33.274 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: 459 Temperature: 0.950000 Total energy: -287.657699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.657699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.723286 (E_RNA) where: Base-Base interactions energy: -179.122 where: short stacking energy: -96.915 Base-Backbone interact. energy: -0.003 local terms energy: -108.598233 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -30.226 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: 3, replica: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -270.791131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.791131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.815990 (E_RNA) where: Base-Base interactions energy: -177.761 where: short stacking energy: -103.837 Base-Backbone interact. energy: 0.917 local terms energy: -93.972107 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -27.386 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -264.095312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.095312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.278567 (E_RNA) where: Base-Base interactions energy: -163.753 where: short stacking energy: -83.019 Base-Backbone interact. energy: -0.186 local terms energy: -100.339629 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -23.495 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: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -243.191958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.191958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.195874 (E_RNA) where: Base-Base interactions energy: -153.618 where: short stacking energy: -90.705 Base-Backbone interact. energy: -0.107 local terms energy: -89.470610 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -8.025 tors. eta vs tors. theta energy: -22.672 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: 459 Temperature: 1.150000 Total energy: -188.645651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.645651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.021464 (E_RNA) where: Base-Base interactions energy: -100.428 where: short stacking energy: -50.589 Base-Backbone interact. energy: -0.148 local terms energy: -88.445599 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -15.886 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: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -196.549031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.549031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.549031 (E_RNA) where: Base-Base interactions energy: -120.807 where: short stacking energy: -62.955 Base-Backbone interact. energy: -0.136 local terms energy: -75.605816 where: bonds (distance) C4'-P energy: -11.621 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -11.925 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: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -157.895457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.895457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.938622 (E_RNA) where: Base-Base interactions energy: -87.739 where: short stacking energy: -49.878 Base-Backbone interact. energy: -0.225 local terms energy: -69.974941 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -13.074 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -5.348 tors. eta vs tors. theta energy: -12.690 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -151.629335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.629335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.828035 (E_RNA) where: Base-Base interactions energy: -81.025 where: short stacking energy: -46.660 Base-Backbone interact. energy: 1.493 local terms energy: -72.295836 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -8.797 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: 10, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -146.189713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.189713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.260570 (E_RNA) where: Base-Base interactions energy: -79.941 where: short stacking energy: -42.556 Base-Backbone interact. energy: -0.050 local terms energy: -66.269038 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -5.501 tors. eta vs tors. theta energy: -3.434 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: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -293.293513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.293513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.350154 (E_RNA) where: Base-Base interactions energy: -183.863 where: short stacking energy: -101.737 Base-Backbone interact. energy: -0.181 local terms energy: -109.306204 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -28.797 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: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -293.513871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.513871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.618432 (E_RNA) where: Base-Base interactions energy: -183.592 where: short stacking energy: -103.603 Base-Backbone interact. energy: -0.025 local terms energy: -110.001365 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -28.834 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -261.788993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.788993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.865210 (E_RNA) where: Base-Base interactions energy: -155.005 where: short stacking energy: -85.379 Base-Backbone interact. energy: -0.797 local terms energy: -106.063143 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -26.515 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -273.450434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.450434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.450434 (E_RNA) where: Base-Base interactions energy: -169.162 where: short stacking energy: -80.613 Base-Backbone interact. energy: -0.130 local terms energy: -104.158612 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -22.034 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: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -246.040366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.040366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.738495 (E_RNA) where: Base-Base interactions energy: -155.429 where: short stacking energy: -82.267 Base-Backbone interact. energy: -0.059 local terms energy: -91.250352 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -24.529 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -205.569725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.569725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.638647 (E_RNA) where: Base-Base interactions energy: -117.597 where: short stacking energy: -66.182 Base-Backbone interact. energy: -0.395 local terms energy: -87.646547 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -16.736 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -191.400383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.400383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.400383 (E_RNA) where: Base-Base interactions energy: -110.388 where: short stacking energy: -60.879 Base-Backbone interact. energy: -0.267 local terms energy: -80.745100 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -11.859 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: 8, replica: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -166.192156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.192156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.387304 (E_RNA) where: Base-Base interactions energy: -90.620 where: short stacking energy: -61.198 Base-Backbone interact. energy: -0.547 local terms energy: -75.219516 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -16.514 flat angles C4'-P-C4' energy: -12.349 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -16.853 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: 9, replica: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -152.494241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.494241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.494241 (E_RNA) where: Base-Base interactions energy: -83.935 where: short stacking energy: -45.781 Base-Backbone interact. energy: -0.436 local terms energy: -68.123281 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -5.931 tors. eta vs tors. theta energy: -5.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -129.718071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.718071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.718071 (E_RNA) where: Base-Base interactions energy: -63.776 where: short stacking energy: -33.129 Base-Backbone interact. energy: -0.529 local terms energy: -65.413408 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -13.100 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -0.008 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: 1, replica: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -279.062720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.062720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.086251 (E_RNA) where: Base-Base interactions energy: -176.295 where: short stacking energy: -98.206 Base-Backbone interact. energy: -0.155 local terms energy: -102.636063 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -27.472 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: 4 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -267.357149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.357149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.453896 (E_RNA) where: Base-Base interactions energy: -160.256 where: short stacking energy: -88.211 Base-Backbone interact. energy: -0.041 local terms energy: -107.156929 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -23.177 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: 3, replica: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -277.864283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.864283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.864283 (E_RNA) where: Base-Base interactions energy: -164.865 where: short stacking energy: -86.518 Base-Backbone interact. energy: -0.238 local terms energy: -112.761379 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -25.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -248.953071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.953071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.953071 (E_RNA) where: Base-Base interactions energy: -153.270 where: short stacking energy: -83.921 Base-Backbone interact. energy: -0.134 local terms energy: -95.548913 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -25.113 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: 5, replica: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -247.589701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.589701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.589701 (E_RNA) where: Base-Base interactions energy: -153.545 where: short stacking energy: -82.403 Base-Backbone interact. energy: -0.093 local terms energy: -93.952329 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -20.635 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -222.385414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.385414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.424578 (E_RNA) where: Base-Base interactions energy: -148.331 where: short stacking energy: -72.014 Base-Backbone interact. energy: -0.548 local terms energy: -73.545545 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -13.156 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: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -162.310712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.310712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.513042 (E_RNA) where: Base-Base interactions energy: -92.005 where: short stacking energy: -47.063 Base-Backbone interact. energy: -0.749 local terms energy: -69.758402 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -13.205 flat angles P-C4'-P energy: -7.304 tors. eta vs tors. theta energy: -6.766 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: 8, replica: 1 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -157.034269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.034269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.051404 (E_RNA) where: Base-Base interactions energy: -81.649 where: short stacking energy: -39.319 Base-Backbone interact. energy: -0.179 local terms energy: -75.222769 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -14.808 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -10.052 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -153.662468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.662468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.662468 (E_RNA) where: Base-Base interactions energy: -76.033 where: short stacking energy: -52.734 Base-Backbone interact. energy: -0.301 local terms energy: -77.328514 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -8.181 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: 10, replica: 8 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -141.733085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.733085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.755133 (E_RNA) where: Base-Base interactions energy: -77.525 where: short stacking energy: -48.905 Base-Backbone interact. energy: 2.656 local terms energy: -66.886450 where: bonds (distance) C4'-P energy: -11.970 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -8.033 tors. eta vs tors. theta energy: -7.267 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -280.306733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.306733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.312497 (E_RNA) where: Base-Base interactions energy: -177.949 where: short stacking energy: -100.512 Base-Backbone interact. energy: 0.684 local terms energy: -103.048258 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -27.284 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: 2, replica: 5 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -289.999534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.999534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.999534 (E_RNA) where: Base-Base interactions energy: -177.575 where: short stacking energy: -97.016 Base-Backbone interact. energy: -0.015 local terms energy: -112.409965 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -28.245 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: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -282.241777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.241777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.241777 (E_RNA) where: Base-Base interactions energy: -182.785 where: short stacking energy: -101.408 Base-Backbone interact. energy: -0.099 local terms energy: -99.358183 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -14.619 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -24.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -276.075440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.075440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.357801 (E_RNA) where: Base-Base interactions energy: -167.278 where: short stacking energy: -86.509 Base-Backbone interact. energy: -0.079 local terms energy: -109.001015 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -28.196 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: 5, replica: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -257.650114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.650114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.835331 (E_RNA) where: Base-Base interactions energy: -151.561 where: short stacking energy: -83.489 Base-Backbone interact. energy: 0.263 local terms energy: -106.537944 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -26.365 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: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -220.163567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.163567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.698549 (E_RNA) where: Base-Base interactions energy: -136.029 where: short stacking energy: -69.525 Base-Backbone interact. energy: 0.027 local terms energy: -84.697422 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -17.286 flat angles C4'-P-C4' energy: -15.083 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -19.942 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -163.485311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.485311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.563942 (E_RNA) where: Base-Base interactions energy: -90.350 where: short stacking energy: -56.692 Base-Backbone interact. energy: -0.262 local terms energy: -72.951961 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -8.667 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: 462 Temperature: 1.250000 Total energy: -178.511674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.511674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.611876 (E_RNA) where: Base-Base interactions energy: -102.567 where: short stacking energy: -44.345 Base-Backbone interact. energy: 2.637 local terms energy: -78.681856 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -7.613 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: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -187.597829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.597829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.669565 (E_RNA) where: Base-Base interactions energy: -107.814 where: short stacking energy: -70.116 Base-Backbone interact. energy: -0.059 local terms energy: -79.796497 where: bonds (distance) C4'-P energy: -14.162 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -15.567 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -19.736 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -134.087902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.087902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.098307 (E_RNA) where: Base-Base interactions energy: -67.509 where: short stacking energy: -40.475 Base-Backbone interact. energy: -0.186 local terms energy: -66.403165 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -5.562 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -267.808794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.808794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.829699 (E_RNA) where: Base-Base interactions energy: -158.241 where: short stacking energy: -87.423 Base-Backbone interact. energy: -0.247 local terms energy: -109.341627 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -23.545 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: 463 Temperature: 0.950000 Total energy: -285.501355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.501355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.501355 (E_RNA) where: Base-Base interactions energy: -175.957 where: short stacking energy: -96.263 Base-Backbone interact. energy: -0.060 local terms energy: -109.484430 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -22.505 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -26.770 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: 3, replica: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -275.471473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.471473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.571697 (E_RNA) where: Base-Base interactions energy: -174.377 where: short stacking energy: -94.861 Base-Backbone interact. energy: -0.149 local terms energy: -101.045340 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -25.059 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -275.783147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.783147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.783147 (E_RNA) where: Base-Base interactions energy: -173.518 where: short stacking energy: -92.460 Base-Backbone interact. energy: -0.103 local terms energy: -102.162549 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -23.413 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: 5, replica: 7 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -254.897783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.897783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.917980 (E_RNA) where: Base-Base interactions energy: -151.692 where: short stacking energy: -82.745 Base-Backbone interact. energy: -0.152 local terms energy: -103.073658 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -23.294 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: 6, replica: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -204.992924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.992924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.034733 (E_RNA) where: Base-Base interactions energy: -118.382 where: short stacking energy: -55.310 Base-Backbone interact. energy: -0.091 local terms energy: -86.561259 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -15.776 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: 463 Temperature: 1.200000 Total energy: -185.560130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.560130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.560130 (E_RNA) where: Base-Base interactions energy: -107.676 where: short stacking energy: -58.258 Base-Backbone interact. energy: -0.429 local terms energy: -77.455871 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -11.923 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: 8, replica: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -160.242658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.242658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.369536 (E_RNA) where: Base-Base interactions energy: -86.815 where: short stacking energy: -54.755 Base-Backbone interact. energy: -0.665 local terms energy: -72.889239 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -14.332 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -9.924 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: 463 Temperature: 1.300000 Total energy: -139.516447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.516447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.644921 (E_RNA) where: Base-Base interactions energy: -69.425 where: short stacking energy: -42.703 Base-Backbone interact. energy: 0.044 local terms energy: -70.264055 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -4.322 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -155.037429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.037429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.241214 (E_RNA) where: Base-Base interactions energy: -82.905 where: short stacking energy: -27.901 Base-Backbone interact. energy: 0.334 local terms energy: -72.670634 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -4.725 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -279.322362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.322362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.357291 (E_RNA) where: Base-Base interactions energy: -177.147 where: short stacking energy: -103.610 Base-Backbone interact. energy: -0.003 local terms energy: -102.206952 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -27.409 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: 464 Temperature: 0.950000 Total energy: -290.903572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.903572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.903572 (E_RNA) where: Base-Base interactions energy: -184.499 where: short stacking energy: -105.855 Base-Backbone interact. energy: -0.002 local terms energy: -106.403190 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -16.350 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: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -274.139282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.139282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.227071 (E_RNA) where: Base-Base interactions energy: -176.331 where: short stacking energy: -95.877 Base-Backbone interact. energy: -0.094 local terms energy: -97.802347 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -22.138 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -265.712063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.712063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.712063 (E_RNA) where: Base-Base interactions energy: -171.241 where: short stacking energy: -95.810 Base-Backbone interact. energy: -0.091 local terms energy: -94.380269 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -24.276 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: 5, replica: 7 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -253.278421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.278421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.278421 (E_RNA) where: Base-Base interactions energy: -149.825 where: short stacking energy: -82.463 Base-Backbone interact. energy: -0.097 local terms energy: -103.356791 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -26.737 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: 6, replica: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -191.861664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.861664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.882054 (E_RNA) where: Base-Base interactions energy: -106.445 where: short stacking energy: -65.561 Base-Backbone interact. energy: -0.487 local terms energy: -84.950167 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -9.646 tors. eta vs tors. theta energy: -11.798 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: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -193.582587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.582587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.585650 (E_RNA) where: Base-Base interactions energy: -117.693 where: short stacking energy: -72.894 Base-Backbone interact. energy: -0.177 local terms energy: -75.716164 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -13.727 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -15.461 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: 1 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -181.236850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.236850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.649798 (E_RNA) where: Base-Base interactions energy: -94.599 where: short stacking energy: -53.703 Base-Backbone interact. energy: -0.497 local terms energy: -86.553742 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -15.415 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -147.216314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.216314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.216314 (E_RNA) where: Base-Base interactions energy: -83.965 where: short stacking energy: -31.740 Base-Backbone interact. energy: 0.469 local terms energy: -63.720804 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: -3.597 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: 10, replica: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -146.215046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.215046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.372886 (E_RNA) where: Base-Base interactions energy: -71.222 where: short stacking energy: -35.141 Base-Backbone interact. energy: -0.113 local terms energy: -75.037361 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -7.801 tors. eta vs tors. theta energy: -7.488 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: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -281.089697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.089697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.211333 (E_RNA) where: Base-Base interactions energy: -181.193 where: short stacking energy: -105.304 Base-Backbone interact. energy: 0.071 local terms energy: -100.088666 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -28.008 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: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -280.318568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.318568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.340989 (E_RNA) where: Base-Base interactions energy: -170.879 where: short stacking energy: -94.213 Base-Backbone interact. energy: -0.099 local terms energy: -109.362984 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -29.563 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: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -278.271945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.271945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.271945 (E_RNA) where: Base-Base interactions energy: -175.164 where: short stacking energy: -100.012 Base-Backbone interact. energy: -0.088 local terms energy: -103.019927 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -27.314 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: 4, replica: 6 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -279.900678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.900678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.949745 (E_RNA) where: Base-Base interactions energy: -182.387 where: short stacking energy: -95.021 Base-Backbone interact. energy: -0.214 local terms energy: -97.348002 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -24.598 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -262.848799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.848799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.848799 (E_RNA) where: Base-Base interactions energy: -167.498 where: short stacking energy: -92.201 Base-Backbone interact. energy: -0.157 local terms energy: -95.193589 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -28.926 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -169.334534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.334534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.354603 (E_RNA) where: Base-Base interactions energy: -87.713 where: short stacking energy: -56.926 Base-Backbone interact. energy: -0.137 local terms energy: -81.504724 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -8.807 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: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -202.288540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.288540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.364051 (E_RNA) where: Base-Base interactions energy: -121.496 where: short stacking energy: -71.322 Base-Backbone interact. energy: -0.383 local terms energy: -80.484817 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -5.266 tors. eta vs tors. theta energy: -15.156 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -175.273110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.273110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.583753 (E_RNA) where: Base-Base interactions energy: -98.849 where: short stacking energy: -54.228 Base-Backbone interact. energy: -0.757 local terms energy: -75.977285 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -7.081 tors. eta vs tors. theta energy: -12.377 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: 9, replica: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -155.467683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.467683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.497374 (E_RNA) where: Base-Base interactions energy: -88.096 where: short stacking energy: -38.879 Base-Backbone interact. energy: -0.405 local terms energy: -66.995847 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -11.651 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -5.583 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: 465 Temperature: 1.350000 Total energy: -154.145744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.145744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.145744 (E_RNA) where: Base-Base interactions energy: -76.782 where: short stacking energy: -48.775 Base-Backbone interact. energy: -0.476 local terms energy: -76.886998 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: -14.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -287.503619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.503619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.529482 (E_RNA) where: Base-Base interactions energy: -174.363 where: short stacking energy: -91.557 Base-Backbone interact. energy: 0.302 local terms energy: -113.467941 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -25.895 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -262.150627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.150627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.204593 (E_RNA) where: Base-Base interactions energy: -164.751 where: short stacking energy: -79.992 Base-Backbone interact. energy: -0.118 local terms energy: -97.336088 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -18.991 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -286.973891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.973891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.165872 (E_RNA) where: Base-Base interactions energy: -184.695 where: short stacking energy: -101.416 Base-Backbone interact. energy: -0.173 local terms energy: -102.297200 where: bonds (distance) C4'-P energy: -12.961 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -28.152 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -272.182624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.182624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.182624 (E_RNA) where: Base-Base interactions energy: -174.807 where: short stacking energy: -95.299 Base-Backbone interact. energy: -0.001 local terms energy: -97.374606 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -28.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -250.914799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.914799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.919344 (E_RNA) where: Base-Base interactions energy: -157.099 where: short stacking energy: -87.968 Base-Backbone interact. energy: -0.214 local terms energy: -93.606496 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -22.259 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: 466 Temperature: 1.150000 Total energy: -174.309597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.309597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.319991 (E_RNA) where: Base-Base interactions energy: -100.723 where: short stacking energy: -61.949 Base-Backbone interact. energy: -0.130 local terms energy: -73.467588 where: bonds (distance) C4'-P energy: -8.652 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -6.841 tors. eta vs tors. theta energy: -17.192 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: 9 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -209.095153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.095153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.143869 (E_RNA) where: Base-Base interactions energy: -128.499 where: short stacking energy: -71.857 Base-Backbone interact. energy: -0.182 local terms energy: -80.462701 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -12.934 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: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -165.706567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.706567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.720274 (E_RNA) where: Base-Base interactions energy: -91.208 where: short stacking energy: -53.256 Base-Backbone interact. energy: 0.077 local terms energy: -74.588980 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -7.942 tors. eta vs tors. theta energy: -6.739 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: 466 Temperature: 1.300000 Total energy: -150.747972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.747972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.747972 (E_RNA) where: Base-Base interactions energy: -86.371 where: short stacking energy: -42.832 Base-Backbone interact. energy: -0.337 local terms energy: -64.039791 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -5.055 tors. eta vs tors. theta energy: -5.107 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: 10, replica: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -144.660811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.660811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.691629 (E_RNA) where: Base-Base interactions energy: -79.030 where: short stacking energy: -39.183 Base-Backbone interact. energy: -0.705 local terms energy: -64.956558 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -10.835 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -2.335 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: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -284.729657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.729657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.748330 (E_RNA) where: Base-Base interactions energy: -183.354 where: short stacking energy: -99.389 Base-Backbone interact. energy: -0.120 local terms energy: -101.274863 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -23.573 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: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -282.697409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.697409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.810317 (E_RNA) where: Base-Base interactions energy: -174.878 where: short stacking energy: -90.374 Base-Backbone interact. energy: -0.185 local terms energy: -107.747838 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -29.397 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -260.629091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.629091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.000092 (E_RNA) where: Base-Base interactions energy: -164.528 where: short stacking energy: -92.586 Base-Backbone interact. energy: -0.147 local terms energy: -96.324612 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -25.462 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: 4, replica: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -270.078318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.078318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.087630 (E_RNA) where: Base-Base interactions energy: -163.081 where: short stacking energy: -86.154 Base-Backbone interact. energy: -0.004 local terms energy: -107.002528 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -30.508 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -261.061777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.061777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.061777 (E_RNA) where: Base-Base interactions energy: -165.100 where: short stacking energy: -84.854 Base-Backbone interact. energy: -0.116 local terms energy: -95.845893 where: bonds (distance) C4'-P energy: -12.646 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -27.144 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: 6, replica: 9 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -173.127071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.127071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.200118 (E_RNA) where: Base-Base interactions energy: -100.165 where: short stacking energy: -48.504 Base-Backbone interact. energy: -0.289 local terms energy: -72.746134 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -13.778 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -8.389 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -158.918013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.918013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.011188 (E_RNA) where: Base-Base interactions energy: -85.395 where: short stacking energy: -53.960 Base-Backbone interact. energy: 2.573 local terms energy: -76.189772 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -12.462 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -7.830 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: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -173.809556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.809556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.809556 (E_RNA) where: Base-Base interactions energy: -99.918 where: short stacking energy: -56.188 Base-Backbone interact. energy: -0.061 local terms energy: -73.830723 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -14.109 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -10.670 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: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -153.816192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.816192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.251150 (E_RNA) where: Base-Base interactions energy: -77.908 where: short stacking energy: -36.213 Base-Backbone interact. energy: -0.145 local terms energy: -76.197981 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -5.003 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: 10, replica: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -139.570248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.570248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.869542 (E_RNA) where: Base-Base interactions energy: -70.628 where: short stacking energy: -43.168 Base-Backbone interact. energy: -0.260 local terms energy: -68.981379 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -8.454 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: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -277.338509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.338509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.338509 (E_RNA) where: Base-Base interactions energy: -170.244 where: short stacking energy: -91.756 Base-Backbone interact. energy: -0.522 local terms energy: -106.572646 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -26.598 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: 2, replica: 3 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -299.227026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.227026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.235484 (E_RNA) where: Base-Base interactions energy: -189.305 where: short stacking energy: -101.360 Base-Backbone interact. energy: -0.003 local terms energy: -109.927184 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -32.403 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: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -279.545693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.545693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.545693 (E_RNA) where: Base-Base interactions energy: -175.386 where: short stacking energy: -93.617 Base-Backbone interact. energy: -0.072 local terms energy: -104.087185 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -23.565 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: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -258.845056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.845056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.845056 (E_RNA) where: Base-Base interactions energy: -154.400 where: short stacking energy: -86.889 Base-Backbone interact. energy: -0.059 local terms energy: -104.385806 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -27.406 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: 5, replica: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -258.933409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.933409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.950336 (E_RNA) where: Base-Base interactions energy: -160.454 where: short stacking energy: -87.544 Base-Backbone interact. energy: -0.033 local terms energy: -98.463243 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -28.889 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: 9 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -188.882338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.882338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.974738 (E_RNA) where: Base-Base interactions energy: -104.325 where: short stacking energy: -43.613 Base-Backbone interact. energy: -0.656 local terms energy: -83.993777 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -7.419 tors. eta vs tors. theta energy: -11.771 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: 10 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -176.236996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.236996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.294193 (E_RNA) where: Base-Base interactions energy: -89.929 where: short stacking energy: -53.115 Base-Backbone interact. energy: 0.114 local terms energy: -86.478341 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -17.241 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -13.784 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: 468 Temperature: 1.250000 Total energy: -148.273925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.273925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.273925 (E_RNA) where: Base-Base interactions energy: -75.354 where: short stacking energy: -37.450 Base-Backbone interact. energy: -0.391 local terms energy: -72.529430 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -8.127 tors. eta vs tors. theta energy: -7.957 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: 9, replica: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -146.170771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.170771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.737868 (E_RNA) where: Base-Base interactions energy: -79.999 where: short stacking energy: -49.739 Base-Backbone interact. energy: -0.274 local terms energy: -66.465648 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -6.409 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -137.185744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.185744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.248357 (E_RNA) where: Base-Base interactions energy: -68.678 where: short stacking energy: -40.728 Base-Backbone interact. energy: 0.313 local terms energy: -68.883483 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -9.131 tors. eta vs tors. theta energy: -8.403 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: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -268.721154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.721154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.733765 (E_RNA) where: Base-Base interactions energy: -167.433 where: short stacking energy: -88.962 Base-Backbone interact. energy: -0.014 local terms energy: -101.286472 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -24.959 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -283.647827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.647827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.799929 (E_RNA) where: Base-Base interactions energy: -175.014 where: short stacking energy: -96.829 Base-Backbone interact. energy: -0.001 local terms energy: -108.784749 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -30.241 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: 3, replica: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -271.325381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.325381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.428004 (E_RNA) where: Base-Base interactions energy: -164.998 where: short stacking energy: -96.863 Base-Backbone interact. energy: -0.018 local terms energy: -106.411490 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -31.285 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: 4 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -259.061780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.061780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.075852 (E_RNA) where: Base-Base interactions energy: -162.820 where: short stacking energy: -86.517 Base-Backbone interact. energy: -0.028 local terms energy: -96.227767 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -23.585 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -260.442488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.442488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.442488 (E_RNA) where: Base-Base interactions energy: -165.609 where: short stacking energy: -84.615 Base-Backbone interact. energy: -0.185 local terms energy: -94.647896 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -23.016 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -184.080106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.080106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.080106 (E_RNA) where: Base-Base interactions energy: -100.984 where: short stacking energy: -56.247 Base-Backbone interact. energy: -0.466 local terms energy: -82.630410 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -15.911 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -15.006 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: 7, replica: 10 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -155.767118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.767118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.767118 (E_RNA) where: Base-Base interactions energy: -85.951 where: short stacking energy: -50.515 Base-Backbone interact. energy: -0.707 local terms energy: -69.108792 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -5.430 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: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -164.854462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.854462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.854462 (E_RNA) where: Base-Base interactions energy: -76.592 where: short stacking energy: -45.062 Base-Backbone interact. energy: -0.084 local terms energy: -88.178747 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -11.626 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: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -147.561181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.561181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.752886 (E_RNA) where: Base-Base interactions energy: -68.341 where: short stacking energy: -43.553 Base-Backbone interact. energy: -0.106 local terms energy: -79.306236 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -15.976 flat angles P-C4'-P energy: -8.958 tors. eta vs tors. theta energy: -10.429 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -143.618157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.618157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.643395 (E_RNA) where: Base-Base interactions energy: -72.570 where: short stacking energy: -45.016 Base-Backbone interact. energy: 0.891 local terms energy: -71.963548 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -12.070 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -5.159 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: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -288.942670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.942670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.961352 (E_RNA) where: Base-Base interactions energy: -182.672 where: short stacking energy: -100.259 Base-Backbone interact. energy: -0.337 local terms energy: -105.952195 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -30.049 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -280.963542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.963542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.139461 (E_RNA) where: Base-Base interactions energy: -182.957 where: short stacking energy: -96.733 Base-Backbone interact. energy: -0.015 local terms energy: -98.166773 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -25.875 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -273.249507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.249507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.267738 (E_RNA) where: Base-Base interactions energy: -175.688 where: short stacking energy: -101.405 Base-Backbone interact. energy: -0.104 local terms energy: -97.474793 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -30.400 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: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -265.444430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.444430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.466615 (E_RNA) where: Base-Base interactions energy: -167.632 where: short stacking energy: -94.071 Base-Backbone interact. energy: 0.948 local terms energy: -98.782295 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -29.239 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -257.222712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.222712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.260170 (E_RNA) where: Base-Base interactions energy: -164.974 where: short stacking energy: -89.373 Base-Backbone interact. energy: 1.674 local terms energy: -93.960054 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -23.299 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: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -182.256049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.256049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.260711 (E_RNA) where: Base-Base interactions energy: -92.333 where: short stacking energy: -56.430 Base-Backbone interact. energy: 0.351 local terms energy: -90.278405 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -15.428 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: 470 Temperature: 1.200000 Total energy: -146.953460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.953460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.953460 (E_RNA) where: Base-Base interactions energy: -68.310 where: short stacking energy: -36.671 Base-Backbone interact. energy: -0.529 local terms energy: -78.114229 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -7.296 tors. eta vs tors. theta energy: -7.385 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: 8, replica: 10 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -163.522014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.522014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.522014 (E_RNA) where: Base-Base interactions energy: -84.175 where: short stacking energy: -53.729 Base-Backbone interact. energy: -0.102 local terms energy: -79.244759 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -11.665 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: 9, replica: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -138.524366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.524366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.524366 (E_RNA) where: Base-Base interactions energy: -77.169 where: short stacking energy: -39.082 Base-Backbone interact. energy: -0.385 local terms energy: -60.970299 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -8.298 tors. eta vs tors. theta energy: -1.268 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: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -133.276439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.276439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.404061 (E_RNA) where: Base-Base interactions energy: -68.654 where: short stacking energy: -40.976 Base-Backbone interact. energy: -0.367 local terms energy: -64.382681 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -10.090 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -5.684 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: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -286.773241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.773241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.773241 (E_RNA) where: Base-Base interactions energy: -179.920 where: short stacking energy: -97.487 Base-Backbone interact. energy: -0.325 local terms energy: -106.527998 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -12.027 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: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -282.300052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.300052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.300052 (E_RNA) where: Base-Base interactions energy: -173.502 where: short stacking energy: -98.726 Base-Backbone interact. energy: -0.027 local terms energy: -108.771091 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -29.635 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: 3, replica: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -278.156772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.156772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.156772 (E_RNA) where: Base-Base interactions energy: -170.529 where: short stacking energy: -90.981 Base-Backbone interact. energy: -0.096 local terms energy: -107.531449 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -27.547 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: 4, replica: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -272.009630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.009630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.224969 (E_RNA) where: Base-Base interactions energy: -162.926 where: short stacking energy: -95.706 Base-Backbone interact. energy: 0.013 local terms energy: -109.311906 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -32.172 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: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -256.571360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.571360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.571498 (E_RNA) where: Base-Base interactions energy: -156.257 where: short stacking energy: -87.331 Base-Backbone interact. energy: 0.650 local terms energy: -100.964754 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -27.511 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: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -163.565728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.565728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.285957 (E_RNA) where: Base-Base interactions energy: -87.896 where: short stacking energy: -49.569 Base-Backbone interact. energy: -0.364 local terms energy: -76.025741 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -15.658 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -7.544 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -169.918200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.918200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.991036 (E_RNA) where: Base-Base interactions energy: -86.461 where: short stacking energy: -56.090 Base-Backbone interact. energy: -0.294 local terms energy: -83.236624 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -14.793 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -153.362473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.362473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.366242 (E_RNA) where: Base-Base interactions energy: -78.927 where: short stacking energy: -44.803 Base-Backbone interact. energy: 1.549 local terms energy: -75.987294 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -8.193 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: 471 Temperature: 1.300000 Total energy: -167.406525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.406525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.406525 (E_RNA) where: Base-Base interactions energy: -95.388 where: short stacking energy: -52.123 Base-Backbone interact. energy: -0.398 local terms energy: -71.619994 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -8.823 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: 471 Temperature: 1.350000 Total energy: -133.528942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.528942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.528942 (E_RNA) where: Base-Base interactions energy: -59.764 where: short stacking energy: -33.278 Base-Backbone interact. energy: 0.444 local terms energy: -74.208445 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -4.823 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: 1, replica: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -299.841200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.841200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.841200 (E_RNA) where: Base-Base interactions energy: -196.050 where: short stacking energy: -105.354 Base-Backbone interact. energy: -0.016 local terms energy: -103.775510 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -29.235 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: 2, replica: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -284.238900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.238900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.238900 (E_RNA) where: Base-Base interactions energy: -178.354 where: short stacking energy: -101.727 Base-Backbone interact. energy: -0.296 local terms energy: -105.588913 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -28.500 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: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -285.473118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.473118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.473118 (E_RNA) where: Base-Base interactions energy: -188.474 where: short stacking energy: -105.183 Base-Backbone interact. energy: 0.273 local terms energy: -97.272364 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -17.286 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -28.519 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: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -266.900153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.900153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.902863 (E_RNA) where: Base-Base interactions energy: -171.538 where: short stacking energy: -93.709 Base-Backbone interact. energy: -0.013 local terms energy: -95.351970 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: -24.499 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: 5, replica: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -267.133212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.133212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.177653 (E_RNA) where: Base-Base interactions energy: -164.869 where: short stacking energy: -92.935 Base-Backbone interact. energy: 0.376 local terms energy: -102.684266 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -30.835 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: 472 Temperature: 1.150000 Total energy: -167.888777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.888777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.889269 (E_RNA) where: Base-Base interactions energy: -88.130 where: short stacking energy: -57.681 Base-Backbone interact. energy: -0.169 local terms energy: -79.590721 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -9.066 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: 7, replica: 8 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -153.025650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.025650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.084012 (E_RNA) where: Base-Base interactions energy: -74.058 where: short stacking energy: -39.548 Base-Backbone interact. energy: -0.082 local terms energy: -78.943833 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -8.249 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: 9 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -146.552772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.552772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.552772 (E_RNA) where: Base-Base interactions energy: -78.632 where: short stacking energy: -50.728 Base-Backbone interact. energy: -0.465 local terms energy: -67.455068 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -11.682 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -7.489 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: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -144.647961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.647961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.647961 (E_RNA) where: Base-Base interactions energy: -78.552 where: short stacking energy: -47.123 Base-Backbone interact. energy: -0.126 local terms energy: -65.969484 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: -6.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -140.435974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.435974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.464282 (E_RNA) where: Base-Base interactions energy: -71.692 where: short stacking energy: -40.508 Base-Backbone interact. energy: -0.941 local terms energy: -67.830956 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: 0.385 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: 6 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -298.557902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.557902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.602876 (E_RNA) where: Base-Base interactions energy: -183.041 where: short stacking energy: -109.495 Base-Backbone interact. energy: -0.003 local terms energy: -115.559588 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -30.590 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -279.577148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.577148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.577148 (E_RNA) where: Base-Base interactions energy: -173.943 where: short stacking energy: -96.744 Base-Backbone interact. energy: 1.804 local terms energy: -107.438684 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -23.049 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: 3, replica: 4 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -275.072534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.072534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.072534 (E_RNA) where: Base-Base interactions energy: -169.029 where: short stacking energy: -91.369 Base-Backbone interact. energy: -0.008 local terms energy: -106.035209 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -28.872 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -254.278717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.278717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.301149 (E_RNA) where: Base-Base interactions energy: -152.827 where: short stacking energy: -83.946 Base-Backbone interact. energy: -0.006 local terms energy: -101.467868 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -27.443 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: 3 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -263.894814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.894814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.915843 (E_RNA) where: Base-Base interactions energy: -166.279 where: short stacking energy: -84.925 Base-Backbone interact. energy: -0.066 local terms energy: -97.570590 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -24.506 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -173.326729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.326729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.326729 (E_RNA) where: Base-Base interactions energy: -92.433 where: short stacking energy: -51.145 Base-Backbone interact. energy: -0.200 local terms energy: -80.693870 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -13.752 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: 7, replica: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -167.335849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.335849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.335849 (E_RNA) where: Base-Base interactions energy: -92.643 where: short stacking energy: -47.632 Base-Backbone interact. energy: 1.022 local terms energy: -75.714383 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -6.405 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: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -158.436138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.436138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.446909 (E_RNA) where: Base-Base interactions energy: -76.674 where: short stacking energy: -48.485 Base-Backbone interact. energy: -0.186 local terms energy: -81.586760 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -12.386 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: 473 Temperature: 1.300000 Total energy: -142.710843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.710843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.732138 (E_RNA) where: Base-Base interactions energy: -78.150 where: short stacking energy: -42.983 Base-Backbone interact. energy: 0.181 local terms energy: -64.762733 where: bonds (distance) C4'-P energy: -12.667 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -1.910 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: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -144.434341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.434341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.476043 (E_RNA) where: Base-Base interactions energy: -77.792 where: short stacking energy: -46.333 Base-Backbone interact. energy: 0.236 local terms energy: -66.920094 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -3.807 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -281.911089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.911089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.911089 (E_RNA) where: Base-Base interactions energy: -176.128 where: short stacking energy: -95.644 Base-Backbone interact. energy: -0.002 local terms energy: -105.780674 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -29.949 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: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -295.022320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.022320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.022320 (E_RNA) where: Base-Base interactions energy: -183.992 where: short stacking energy: -103.143 Base-Backbone interact. energy: -0.017 local terms energy: -111.013717 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -31.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -275.888060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.888060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.888060 (E_RNA) where: Base-Base interactions energy: -167.532 where: short stacking energy: -89.059 Base-Backbone interact. energy: -0.068 local terms energy: -108.288462 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -25.891 Dist. restrs. and SS energy: 0.000 (S_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: 474 Temperature: 1.050000 Total energy: -249.555397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.555397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.600738 (E_RNA) where: Base-Base interactions energy: -151.732 where: short stacking energy: -75.129 Base-Backbone interact. energy: -0.090 local terms energy: -97.778453 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -18.589 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: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -261.034795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.034795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.034795 (E_RNA) where: Base-Base interactions energy: -163.608 where: short stacking energy: -78.937 Base-Backbone interact. energy: -0.592 local terms energy: -96.834809 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -5.567 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: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -184.698021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.698021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.705986 (E_RNA) where: Base-Base interactions energy: -92.990 where: short stacking energy: -53.986 Base-Backbone interact. energy: -0.210 local terms energy: -91.505965 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -13.282 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: 1 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -162.175437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.175437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.175437 (E_RNA) where: Base-Base interactions energy: -84.630 where: short stacking energy: -47.660 Base-Backbone interact. energy: -0.287 local terms energy: -77.258851 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -6.710 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: 8, replica: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -143.933911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.933911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.943567 (E_RNA) where: Base-Base interactions energy: -76.349 where: short stacking energy: -47.457 Base-Backbone interact. energy: -0.288 local terms energy: -67.306206 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -6.826 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -157.964825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.964825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.974332 (E_RNA) where: Base-Base interactions energy: -86.533 where: short stacking energy: -45.992 Base-Backbone interact. energy: -0.835 local terms energy: -70.606170 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -12.271 flat angles P-C4'-P energy: -7.911 tors. eta vs tors. theta energy: -11.895 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: 474 Temperature: 1.350000 Total energy: -130.741246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.741246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.938850 (E_RNA) where: Base-Base interactions energy: -55.095 where: short stacking energy: -30.559 Base-Backbone interact. energy: -0.144 local terms energy: -75.699405 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -3.606 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: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -290.030973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.030973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.321537 (E_RNA) where: Base-Base interactions energy: -181.133 where: short stacking energy: -103.961 Base-Backbone interact. energy: -0.112 local terms energy: -109.076316 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -26.557 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: 2, replica: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -276.488903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.488903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.494037 (E_RNA) where: Base-Base interactions energy: -171.778 where: short stacking energy: -89.217 Base-Backbone interact. energy: -0.316 local terms energy: -104.399786 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -28.938 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: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -285.053747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.053747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.053747 (E_RNA) where: Base-Base interactions energy: -187.007 where: short stacking energy: -100.704 Base-Backbone interact. energy: -0.332 local terms energy: -97.714400 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -26.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -263.774699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.774699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.777119 (E_RNA) where: Base-Base interactions energy: -165.819 where: short stacking energy: -86.656 Base-Backbone interact. energy: 0.361 local terms energy: -98.318871 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -27.671 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -256.095627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.095627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.095627 (E_RNA) where: Base-Base interactions energy: -153.972 where: short stacking energy: -79.928 Base-Backbone interact. energy: 0.204 local terms energy: -102.327849 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -20.684 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -159.842598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.842598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.851534 (E_RNA) where: Base-Base interactions energy: -89.094 where: short stacking energy: -50.530 Base-Backbone interact. energy: -0.217 local terms energy: -70.540174 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -9.358 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: 475 Temperature: 1.200000 Total energy: -163.236275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.236275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.243073 (E_RNA) where: Base-Base interactions energy: -83.735 where: short stacking energy: -49.305 Base-Backbone interact. energy: 1.872 local terms energy: -81.380150 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -8.711 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -170.649556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.649556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.649556 (E_RNA) where: Base-Base interactions energy: -89.866 where: short stacking energy: -51.710 Base-Backbone interact. energy: 0.087 local terms energy: -80.870604 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -9.749 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: 9, replica: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -114.013838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.013838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.308700 (E_RNA) where: Base-Base interactions energy: -48.952 where: short stacking energy: -32.209 Base-Backbone interact. energy: -0.317 local terms energy: -65.040288 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -16.111 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: 3.070 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -143.189112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.189112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.189112 (E_RNA) where: Base-Base interactions energy: -66.952 where: short stacking energy: -37.807 Base-Backbone interact. energy: -0.204 local terms energy: -76.032949 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -2.066 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: 1, replica: 5 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -283.677195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.677195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.677195 (E_RNA) where: Base-Base interactions energy: -177.532 where: short stacking energy: -93.920 Base-Backbone interact. energy: -0.252 local terms energy: -105.893127 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -25.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -293.359120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.359120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.370906 (E_RNA) where: Base-Base interactions energy: -179.967 where: short stacking energy: -99.289 Base-Backbone interact. energy: -0.035 local terms energy: -113.368729 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -28.473 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: 476 Temperature: 1.000000 Total energy: -283.843523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.843523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.857692 (E_RNA) where: Base-Base interactions energy: -172.373 where: short stacking energy: -102.198 Base-Backbone interact. energy: -0.094 local terms energy: -111.389942 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -32.805 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: 476 Temperature: 1.050000 Total energy: -268.933535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.933535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.002946 (E_RNA) where: Base-Base interactions energy: -166.898 where: short stacking energy: -90.329 Base-Backbone interact. energy: -0.077 local terms energy: -102.027932 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -25.270 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: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -262.507595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.507595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.557605 (E_RNA) where: Base-Base interactions energy: -166.481 where: short stacking energy: -82.059 Base-Backbone interact. energy: -0.138 local terms energy: -95.938462 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -22.213 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: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -170.069741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.069741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.069741 (E_RNA) where: Base-Base interactions energy: -85.616 where: short stacking energy: -64.146 Base-Backbone interact. energy: -0.900 local terms energy: -83.554502 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -11.406 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: 7, replica: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -174.648377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.648377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.658822 (E_RNA) where: Base-Base interactions energy: -101.365 where: short stacking energy: -73.524 Base-Backbone interact. energy: -0.215 local terms energy: -73.078527 where: bonds (distance) C4'-P energy: -11.504 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -13.275 flat angles P-C4'-P energy: -7.759 tors. eta vs tors. theta energy: -20.960 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: 476 Temperature: 1.250000 Total energy: -153.739690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.739690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.739690 (E_RNA) where: Base-Base interactions energy: -74.270 where: short stacking energy: -44.002 Base-Backbone interact. energy: -0.157 local terms energy: -79.312439 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -15.643 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -10.899 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: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -149.130038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.130038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.148928 (E_RNA) where: Base-Base interactions energy: -81.837 where: short stacking energy: -42.248 Base-Backbone interact. energy: -0.744 local terms energy: -66.567508 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -9.707 flat angles P-C4'-P energy: -6.944 tors. eta vs tors. theta energy: -5.003 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: 2 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -128.369063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.369063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.369063 (E_RNA) where: Base-Base interactions energy: -62.488 where: short stacking energy: -30.005 Base-Backbone interact. energy: 0.848 local terms energy: -66.729212 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -17.885 flat angles P-C4'-P energy: -8.324 tors. eta vs tors. theta energy: -0.748 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: 1, replica: 5 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -293.471465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.471465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.536314 (E_RNA) where: Base-Base interactions energy: -180.515 where: short stacking energy: -100.726 Base-Backbone interact. energy: -0.014 local terms energy: -113.006982 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -30.704 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -295.336951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.336951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.336951 (E_RNA) where: Base-Base interactions energy: -183.905 where: short stacking energy: -97.546 Base-Backbone interact. energy: -0.183 local terms energy: -111.249141 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -29.151 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -270.950524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.950524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.981222 (E_RNA) where: Base-Base interactions energy: -171.275 where: short stacking energy: -89.142 Base-Backbone interact. energy: -0.208 local terms energy: -99.498616 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -28.369 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: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -253.008605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.008605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.056673 (E_RNA) where: Base-Base interactions energy: -157.277 where: short stacking energy: -81.261 Base-Backbone interact. energy: -0.196 local terms energy: -95.584050 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -19.826 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: 6 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -256.476252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.476252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.525392 (E_RNA) where: Base-Base interactions energy: -160.882 where: short stacking energy: -79.520 Base-Backbone interact. energy: -0.243 local terms energy: -95.400395 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -23.323 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -180.445366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.445366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.449019 (E_RNA) where: Base-Base interactions energy: -96.600 where: short stacking energy: -53.918 Base-Backbone interact. energy: -0.460 local terms energy: -83.389005 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -16.817 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -14.601 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: 477 Temperature: 1.200000 Total energy: -161.362434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.362434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.362434 (E_RNA) where: Base-Base interactions energy: -75.804 where: short stacking energy: -40.075 Base-Backbone interact. energy: -0.668 local terms energy: -84.890219 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -16.329 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -9.074 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: 8, replica: 10 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -144.171473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.171473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.230028 (E_RNA) where: Base-Base interactions energy: -75.997 where: short stacking energy: -50.593 Base-Backbone interact. energy: -0.251 local terms energy: -67.982220 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -4.518 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -142.496745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.496745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.538216 (E_RNA) where: Base-Base interactions energy: -79.912 where: short stacking energy: -39.534 Base-Backbone interact. energy: -0.296 local terms energy: -62.330777 where: bonds (distance) C4'-P energy: -11.573 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -1.965 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -149.878802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.878802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.878802 (E_RNA) where: Base-Base interactions energy: -85.023 where: short stacking energy: -49.870 Base-Backbone interact. energy: -0.067 local terms energy: -64.788541 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -11.218 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -9.339 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: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -299.783752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.783752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.783752 (E_RNA) where: Base-Base interactions energy: -186.026 where: short stacking energy: -104.551 Base-Backbone interact. energy: -0.006 local terms energy: -113.751918 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -30.807 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -284.089486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.089486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.104890 (E_RNA) where: Base-Base interactions energy: -167.432 where: short stacking energy: -91.308 Base-Backbone interact. energy: -0.334 local terms energy: -116.338365 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -28.038 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: 4 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -265.785362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.785362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.802689 (E_RNA) where: Base-Base interactions energy: -168.762 where: short stacking energy: -89.259 Base-Backbone interact. energy: -0.144 local terms energy: -96.896378 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -24.414 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: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -267.884047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.884047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.908711 (E_RNA) where: Base-Base interactions energy: -158.257 where: short stacking energy: -85.063 Base-Backbone interact. energy: -0.014 local terms energy: -109.636992 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -26.157 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: 478 Temperature: 1.100000 Total energy: -267.324949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.324949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.370375 (E_RNA) where: Base-Base interactions energy: -171.915 where: short stacking energy: -84.906 Base-Backbone interact. energy: 0.123 local terms energy: -95.578244 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -14.298 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -21.921 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: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -178.928941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.928941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.953969 (E_RNA) where: Base-Base interactions energy: -107.998 where: short stacking energy: -59.085 Base-Backbone interact. energy: -0.305 local terms energy: -70.651445 where: bonds (distance) C4'-P energy: -9.003 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -13.909 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -12.886 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: 478 Temperature: 1.200000 Total energy: -157.375827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.375827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.388022 (E_RNA) where: Base-Base interactions energy: -90.697 where: short stacking energy: -49.349 Base-Backbone interact. energy: 1.323 local terms energy: -68.013936 where: bonds (distance) C4'-P energy: -10.729 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -7.092 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: 9 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -142.500106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.500106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.500106 (E_RNA) where: Base-Base interactions energy: -80.054 where: short stacking energy: -45.512 Base-Backbone interact. energy: -0.540 local terms energy: -61.906260 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -4.839 tors. eta vs tors. theta energy: -2.062 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: 2 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -156.019651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.019651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.075550 (E_RNA) where: Base-Base interactions energy: -79.698 where: short stacking energy: -48.093 Base-Backbone interact. energy: 0.610 local terms energy: -76.987939 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -13.693 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -10.243 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: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -141.070937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.070937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.070937 (E_RNA) where: Base-Base interactions energy: -69.157 where: short stacking energy: -39.626 Base-Backbone interact. energy: 1.964 local terms energy: -73.878565 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -1.223 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: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -304.288893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.288893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.288893 (E_RNA) where: Base-Base interactions energy: -190.056 where: short stacking energy: -113.098 Base-Backbone interact. energy: -0.122 local terms energy: -114.110793 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -31.997 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: 2, replica: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -288.130675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.130675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.162136 (E_RNA) where: Base-Base interactions energy: -175.575 where: short stacking energy: -93.921 Base-Backbone interact. energy: 0.109 local terms energy: -112.696428 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -30.091 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: 4 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -267.077154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.077154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.081906 (E_RNA) where: Base-Base interactions energy: -171.087 where: short stacking energy: -95.982 Base-Backbone interact. energy: 0.272 local terms energy: -96.267551 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -26.908 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: 479 Temperature: 1.050000 Total energy: -259.746315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.746315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.763415 (E_RNA) where: Base-Base interactions energy: -165.063 where: short stacking energy: -83.602 Base-Backbone interact. energy: -0.265 local terms energy: -94.434781 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -24.409 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -246.539006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.539006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.679671 (E_RNA) where: Base-Base interactions energy: -152.872 where: short stacking energy: -89.767 Base-Backbone interact. energy: 0.540 local terms energy: -94.347573 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -15.105 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -24.347 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: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -173.362589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.362589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.404410 (E_RNA) where: Base-Base interactions energy: -92.031 where: short stacking energy: -49.838 Base-Backbone interact. energy: -0.225 local terms energy: -81.148481 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -12.679 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: 479 Temperature: 1.200000 Total energy: -181.587943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.587943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.696673 (E_RNA) where: Base-Base interactions energy: -107.949 where: short stacking energy: -56.463 Base-Backbone interact. energy: -0.276 local terms energy: -73.471628 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -14.405 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -11.977 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -153.851919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.851919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.095504 (E_RNA) where: Base-Base interactions energy: -89.647 where: short stacking energy: -51.727 Base-Backbone interact. energy: -0.170 local terms energy: -64.278435 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -15.285 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -3.242 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -136.845525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.845525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.989914 (E_RNA) where: Base-Base interactions energy: -80.450 where: short stacking energy: -39.922 Base-Backbone interact. energy: -0.202 local terms energy: -56.337848 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -10.768 flat angles C4'-P-C4' energy: -4.347 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -4.817 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: 10, replica: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -127.699002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.699002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.699002 (E_RNA) where: Base-Base interactions energy: -61.450 where: short stacking energy: -38.147 Base-Backbone interact. energy: -1.271 local terms energy: -64.978558 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -13.091 flat angles P-C4'-P energy: -8.749 tors. eta vs tors. theta energy: -7.057 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: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -293.434567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.434567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.489084 (E_RNA) where: Base-Base interactions energy: -182.059 where: short stacking energy: -100.752 Base-Backbone interact. energy: -0.039 local terms energy: -111.391748 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -29.667 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: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -300.352453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.352453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.352453 (E_RNA) where: Base-Base interactions energy: -190.616 where: short stacking energy: -103.048 Base-Backbone interact. energy: -0.014 local terms energy: -109.723073 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -32.714 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: 3, replica: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -267.348167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.348167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.357856 (E_RNA) where: Base-Base interactions energy: -168.071 where: short stacking energy: -85.898 Base-Backbone interact. energy: -0.245 local terms energy: -99.041156 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -23.239 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: 4 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -268.987019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.987019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.987019 (E_RNA) where: Base-Base interactions energy: -172.434 where: short stacking energy: -86.453 Base-Backbone interact. energy: -0.114 local terms energy: -96.439303 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -25.531 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: 5, replica: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -268.980700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.980700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.252735 (E_RNA) where: Base-Base interactions energy: -165.363 where: short stacking energy: -95.140 Base-Backbone interact. energy: -0.163 local terms energy: -103.727291 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -28.357 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: 6, replica: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -173.335915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.335915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.352022 (E_RNA) where: Base-Base interactions energy: -97.493 where: short stacking energy: -70.560 Base-Backbone interact. energy: -0.125 local terms energy: -75.733615 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -13.367 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: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -181.637850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.637850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.691894 (E_RNA) where: Base-Base interactions energy: -96.090 where: short stacking energy: -42.362 Base-Backbone interact. energy: -0.124 local terms energy: -85.476951 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -10.140 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: 480 Temperature: 1.250000 Total energy: -164.802595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.802595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.809079 (E_RNA) where: Base-Base interactions energy: -90.138 where: short stacking energy: -50.641 Base-Backbone interact. energy: 0.225 local terms energy: -74.896606 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -19.967 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -6.810 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: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -178.965240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.965240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.978913 (E_RNA) where: Base-Base interactions energy: -97.072 where: short stacking energy: -53.617 Base-Backbone interact. energy: 0.181 local terms energy: -82.088090 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -14.304 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -147.421085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.421085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.421085 (E_RNA) where: Base-Base interactions energy: -79.643 where: short stacking energy: -54.136 Base-Backbone interact. energy: -0.003 local terms energy: -67.774938 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -13.528 flat angles P-C4'-P energy: -11.303 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: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -300.757998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.757998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.758802 (E_RNA) where: Base-Base interactions energy: -188.736 where: short stacking energy: -105.141 Base-Backbone interact. energy: -0.060 local terms energy: -111.963099 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -30.030 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: 481 Temperature: 0.950000 Total energy: -274.862794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.862794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.928596 (E_RNA) where: Base-Base interactions energy: -173.909 where: short stacking energy: -100.722 Base-Backbone interact. energy: -0.003 local terms energy: -101.016987 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -26.903 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: 3, replica: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -283.310167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.310167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.311671 (E_RNA) where: Base-Base interactions energy: -175.943 where: short stacking energy: -97.293 Base-Backbone interact. energy: -0.143 local terms energy: -107.226558 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -31.785 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: 4 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -264.175875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.175875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.258209 (E_RNA) where: Base-Base interactions energy: -165.008 where: short stacking energy: -97.698 Base-Backbone interact. energy: -0.214 local terms energy: -99.035361 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -27.201 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: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -252.772172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.772172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.814219 (E_RNA) where: Base-Base interactions energy: -156.008 where: short stacking energy: -81.326 Base-Backbone interact. energy: -0.005 local terms energy: -96.800480 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -26.446 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: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -196.827454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.827454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.827454 (E_RNA) where: Base-Base interactions energy: -112.245 where: short stacking energy: -65.993 Base-Backbone interact. energy: -0.065 local terms energy: -84.517762 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -12.435 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: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -172.992873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.992873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.155530 (E_RNA) where: Base-Base interactions energy: -90.956 where: short stacking energy: -63.146 Base-Backbone interact. energy: -0.040 local terms energy: -82.159140 where: bonds (distance) C4'-P energy: -11.735 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -14.029 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -163.084877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.084877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.084877 (E_RNA) where: Base-Base interactions energy: -85.671 where: short stacking energy: -47.374 Base-Backbone interact. energy: -0.196 local terms energy: -77.218356 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -6.223 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: 9, replica: 1 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -151.229980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.229980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.290209 (E_RNA) where: Base-Base interactions energy: -85.139 where: short stacking energy: -45.649 Base-Backbone interact. energy: 0.475 local terms energy: -66.626936 where: bonds (distance) C4'-P energy: -12.453 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -7.645 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: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -131.166868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.166868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.169180 (E_RNA) where: Base-Base interactions energy: -65.050 where: short stacking energy: -41.542 Base-Backbone interact. energy: -0.241 local terms energy: -65.878351 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -1.850 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: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -283.003808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.003808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.030074 (E_RNA) where: Base-Base interactions energy: -178.791 where: short stacking energy: -101.639 Base-Backbone interact. energy: -0.013 local terms energy: -104.225612 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -28.094 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: 5 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -290.149617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.149617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.183886 (E_RNA) where: Base-Base interactions energy: -181.317 where: short stacking energy: -101.495 Base-Backbone interact. energy: -0.011 local terms energy: -108.856333 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -32.087 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: 4 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -277.828059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.828059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.828059 (E_RNA) where: Base-Base interactions energy: -176.021 where: short stacking energy: -97.552 Base-Backbone interact. energy: -0.020 local terms energy: -101.787632 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -25.534 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: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -272.386115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.386115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.448166 (E_RNA) where: Base-Base interactions energy: -168.200 where: short stacking energy: -90.425 Base-Backbone interact. energy: -0.024 local terms energy: -104.224144 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -26.401 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: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -247.861137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.861137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.861137 (E_RNA) where: Base-Base interactions energy: -153.644 where: short stacking energy: -81.970 Base-Backbone interact. energy: -0.356 local terms energy: -93.860643 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -25.499 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: 6, replica: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -174.990204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.990204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.990204 (E_RNA) where: Base-Base interactions energy: -92.885 where: short stacking energy: -59.814 Base-Backbone interact. energy: -1.197 local terms energy: -80.908141 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -11.986 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: 7, replica: 9 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -148.812146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.812146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.812146 (E_RNA) where: Base-Base interactions energy: -74.987 where: short stacking energy: -39.594 Base-Backbone interact. energy: -1.553 local terms energy: -72.271456 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -0.635 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: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -169.196557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.196557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.454634 (E_RNA) where: Base-Base interactions energy: -94.772 where: short stacking energy: -68.268 Base-Backbone interact. energy: -0.152 local terms energy: -74.530624 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -11.404 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -13.977 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: 9, replica: 1 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -151.197212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.197212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.350269 (E_RNA) where: Base-Base interactions energy: -84.266 where: short stacking energy: -46.148 Base-Backbone interact. energy: -0.305 local terms energy: -66.779241 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -5.515 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: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -145.656438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.656438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.656438 (E_RNA) where: Base-Base interactions energy: -70.061 where: short stacking energy: -34.331 Base-Backbone interact. energy: -0.071 local terms energy: -75.523898 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -8.659 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: 1, replica: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -291.497674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.497674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.497674 (E_RNA) where: Base-Base interactions energy: -179.906 where: short stacking energy: -95.272 Base-Backbone interact. energy: -0.069 local terms energy: -111.522221 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -28.826 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: 2, replica: 4 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -290.950594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.950594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.080248 (E_RNA) where: Base-Base interactions energy: -185.691 where: short stacking energy: -98.450 Base-Backbone interact. energy: -0.439 local terms energy: -104.950221 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -28.076 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: 3, replica: 5 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -268.036429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.036429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.172222 (E_RNA) where: Base-Base interactions energy: -158.414 where: short stacking energy: -84.518 Base-Backbone interact. energy: -0.111 local terms energy: -109.646626 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -27.349 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: 4, replica: 7 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -271.612343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.612343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.612343 (E_RNA) where: Base-Base interactions energy: -172.299 where: short stacking energy: -92.167 Base-Backbone interact. energy: -0.608 local terms energy: -98.704781 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -8.597 tors. eta vs tors. theta energy: -25.836 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: 5, replica: 3 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -261.067212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.067212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.246327 (E_RNA) where: Base-Base interactions energy: -161.848 where: short stacking energy: -81.145 Base-Backbone interact. energy: 0.147 local terms energy: -99.545895 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -25.120 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -169.360268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.360268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.434743 (E_RNA) where: Base-Base interactions energy: -95.131 where: short stacking energy: -59.869 Base-Backbone interact. energy: 0.613 local terms energy: -74.916955 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -8.105 tors. eta vs tors. theta energy: -12.319 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: 483 Temperature: 1.200000 Total energy: -159.533981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.533981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.585955 (E_RNA) where: Base-Base interactions energy: -84.233 where: short stacking energy: -58.312 Base-Backbone interact. energy: -0.883 local terms energy: -74.470069 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -9.094 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -164.781186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.781186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.787754 (E_RNA) where: Base-Base interactions energy: -86.343 where: short stacking energy: -48.564 Base-Backbone interact. energy: -0.116 local terms energy: -78.328662 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -7.557 tors. eta vs tors. theta energy: -5.473 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: 1 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -140.983244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.983244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.072311 (E_RNA) where: Base-Base interactions energy: -74.169 where: short stacking energy: -48.134 Base-Backbone interact. energy: -0.605 local terms energy: -66.297863 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -6.657 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -9.230 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: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -142.725193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.725193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.726631 (E_RNA) where: Base-Base interactions energy: -78.201 where: short stacking energy: -49.663 Base-Backbone interact. energy: 0.455 local terms energy: -64.980967 where: bonds (distance) C4'-P energy: -9.100 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -11.260 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -6.516 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -301.124224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.124224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.167787 (E_RNA) where: Base-Base interactions energy: -196.765 where: short stacking energy: -110.145 Base-Backbone interact. energy: -0.468 local terms energy: -103.935011 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -32.555 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -292.809102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.809102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.809102 (E_RNA) where: Base-Base interactions energy: -183.270 where: short stacking energy: -101.739 Base-Backbone interact. energy: -0.056 local terms energy: -109.482985 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -29.550 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: 3, replica: 7 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -278.549551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.549551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.549551 (E_RNA) where: Base-Base interactions energy: -174.240 where: short stacking energy: -90.220 Base-Backbone interact. energy: -0.065 local terms energy: -104.243837 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -26.517 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: 484 Temperature: 1.050000 Total energy: -268.303254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.303254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.319066 (E_RNA) where: Base-Base interactions energy: -164.820 where: short stacking energy: -88.022 Base-Backbone interact. energy: 0.070 local terms energy: -103.569505 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -24.565 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: 3 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -267.604338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.604338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.629589 (E_RNA) where: Base-Base interactions energy: -169.179 where: short stacking energy: -90.265 Base-Backbone interact. energy: -0.150 local terms energy: -98.300990 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -24.011 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -184.356019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.356019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.402612 (E_RNA) where: Base-Base interactions energy: -99.157 where: short stacking energy: -59.205 Base-Backbone interact. energy: 0.516 local terms energy: -85.761537 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -11.557 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -172.863117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.863117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.107205 (E_RNA) where: Base-Base interactions energy: -96.227 where: short stacking energy: -59.672 Base-Backbone interact. energy: 0.849 local terms energy: -77.728903 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -13.367 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -146.476287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.476287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.826132 (E_RNA) where: Base-Base interactions energy: -77.709 where: short stacking energy: -45.910 Base-Backbone interact. energy: -0.127 local terms energy: -68.990729 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -5.446 tors. eta vs tors. theta energy: -8.768 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: 9, replica: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -136.631712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.631712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.647225 (E_RNA) where: Base-Base interactions energy: -73.527 where: short stacking energy: -35.270 Base-Backbone interact. energy: -0.198 local terms energy: -62.922667 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -15.056 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -2.598 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: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -146.770236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.770236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.819366 (E_RNA) where: Base-Base interactions energy: -84.148 where: short stacking energy: -48.391 Base-Backbone interact. energy: -0.144 local terms energy: -62.527456 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -12.204 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -2.700 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -304.966359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.966359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.985895 (E_RNA) where: Base-Base interactions energy: -189.103 where: short stacking energy: -105.343 Base-Backbone interact. energy: -0.004 local terms energy: -115.879212 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -33.122 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: 6 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -291.150233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.150233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.230468 (E_RNA) where: Base-Base interactions energy: -181.485 where: short stacking energy: -99.906 Base-Backbone interact. energy: -0.004 local terms energy: -109.741425 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -30.476 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: 485 Temperature: 1.000000 Total energy: -279.898228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.898228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.140679 (E_RNA) where: Base-Base interactions energy: -174.451 where: short stacking energy: -102.082 Base-Backbone interact. energy: 0.688 local terms energy: -106.378260 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -32.662 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -264.927572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.927572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.932726 (E_RNA) where: Base-Base interactions energy: -162.938 where: short stacking energy: -84.352 Base-Backbone interact. energy: -0.302 local terms energy: -101.692698 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -23.011 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: 485 Temperature: 1.100000 Total energy: -251.238057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.238057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.252676 (E_RNA) where: Base-Base interactions energy: -152.567 where: short stacking energy: -84.725 Base-Backbone interact. energy: -0.039 local terms energy: -98.647431 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -26.768 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: 9 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -185.072716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.072716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.086311 (E_RNA) where: Base-Base interactions energy: -118.088 where: short stacking energy: -59.902 Base-Backbone interact. energy: 0.281 local terms energy: -67.279168 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -5.734 tors. eta vs tors. theta energy: -12.209 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: 485 Temperature: 1.200000 Total energy: -170.785712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.785712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.796786 (E_RNA) where: Base-Base interactions energy: -90.226 where: short stacking energy: -48.527 Base-Backbone interact. energy: -0.423 local terms energy: -80.147783 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -7.022 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: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -158.639501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.639501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.726767 (E_RNA) where: Base-Base interactions energy: -81.159 where: short stacking energy: -37.950 Base-Backbone interact. energy: 1.531 local terms energy: -79.099273 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -8.465 tors. eta vs tors. theta energy: -7.006 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: 9, replica: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -135.060876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.060876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.060876 (E_RNA) where: Base-Base interactions energy: -72.487 where: short stacking energy: -30.123 Base-Backbone interact. energy: -0.555 local terms energy: -62.019090 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -12.618 flat angles P-C4'-P energy: -7.490 tors. eta vs tors. theta energy: -3.555 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: 10, replica: 1 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -103.228826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.228826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.717689 (E_RNA) where: Base-Base interactions energy: -38.021 where: short stacking energy: -35.906 Base-Backbone interact. energy: 0.755 local terms energy: -68.451632 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -13.769 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -3.449 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -285.563578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.563578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.563578 (E_RNA) where: Base-Base interactions energy: -181.437 where: short stacking energy: -100.226 Base-Backbone interact. energy: -0.086 local terms energy: -104.041446 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -18.433 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: 4 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -284.783162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.783162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.783162 (E_RNA) where: Base-Base interactions energy: -179.607 where: short stacking energy: -94.073 Base-Backbone interact. energy: -0.042 local terms energy: -105.133807 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -27.531 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: 3, replica: 7 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -290.806109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.806109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.836881 (E_RNA) where: Base-Base interactions energy: -183.477 where: short stacking energy: -103.163 Base-Backbone interact. energy: 1.485 local terms energy: -108.844774 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -31.030 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: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -246.185100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.185100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.237220 (E_RNA) where: Base-Base interactions energy: -157.208 where: short stacking energy: -70.134 Base-Backbone interact. energy: -0.229 local terms energy: -88.800469 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -16.459 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -17.951 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: 5 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -237.179189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.179189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.198775 (E_RNA) where: Base-Base interactions energy: -144.573 where: short stacking energy: -70.617 Base-Backbone interact. energy: -0.087 local terms energy: -92.538922 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -19.009 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: 9 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -175.901892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.901892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.901892 (E_RNA) where: Base-Base interactions energy: -93.019 where: short stacking energy: -55.609 Base-Backbone interact. energy: -0.505 local terms energy: -82.378052 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -13.907 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: 7, replica: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -164.272378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.272378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.303151 (E_RNA) where: Base-Base interactions energy: -86.279 where: short stacking energy: -47.904 Base-Backbone interact. energy: -0.468 local terms energy: -77.556163 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -4.762 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: 2 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -153.866612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.866612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.157357 (E_RNA) where: Base-Base interactions energy: -85.917 where: short stacking energy: -46.798 Base-Backbone interact. energy: 1.318 local terms energy: -69.557886 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -10.089 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -8.723 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: 9, replica: 1 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -111.577319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.577319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.596593 (E_RNA) where: Base-Base interactions energy: -45.099 where: short stacking energy: -31.564 Base-Backbone interact. energy: 0.239 local terms energy: -69.736351 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -13.942 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -1.841 Dist. restrs. and SS energy: 3.019 (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: 486 Temperature: 1.350000 Total energy: -138.050731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.050731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.128639 (E_RNA) where: Base-Base interactions energy: -74.738 where: short stacking energy: -49.673 Base-Backbone interact. energy: -0.460 local terms energy: -62.930581 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -10.251 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -6.365 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -299.761776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.761776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.780365 (E_RNA) where: Base-Base interactions energy: -189.078 where: short stacking energy: -106.476 Base-Backbone interact. energy: -0.060 local terms energy: -110.643022 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -30.812 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: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -296.059073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.059073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.147390 (E_RNA) where: Base-Base interactions energy: -184.481 where: short stacking energy: -103.939 Base-Backbone interact. energy: -0.305 local terms energy: -111.361555 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -33.244 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: 4 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -283.867628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.867628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.867628 (E_RNA) where: Base-Base interactions energy: -185.633 where: short stacking energy: -106.873 Base-Backbone interact. energy: 0.267 local terms energy: -98.501862 where: bonds (distance) C4'-P energy: -11.100 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -32.374 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: 4, replica: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -261.167120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.167120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.167120 (E_RNA) where: Base-Base interactions energy: -158.950 where: short stacking energy: -83.086 Base-Backbone interact. energy: -0.577 local terms energy: -101.640470 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -23.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -251.050432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.050432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.085937 (E_RNA) where: Base-Base interactions energy: -158.633 where: short stacking energy: -85.444 Base-Backbone interact. energy: -0.009 local terms energy: -92.443824 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -24.534 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: 487 Temperature: 1.150000 Total energy: -169.604551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.604551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.654615 (E_RNA) where: Base-Base interactions energy: -108.737 where: short stacking energy: -68.886 Base-Backbone interact. energy: -0.101 local terms energy: -60.817424 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -13.267 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: 4.324 tors. eta vs tors. theta energy: -15.529 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: 487 Temperature: 1.200000 Total energy: -171.829740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.829740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.941102 (E_RNA) where: Base-Base interactions energy: -93.432 where: short stacking energy: -53.055 Base-Backbone interact. energy: -0.291 local terms energy: -78.218049 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -9.614 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: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -171.866283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.866283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.866283 (E_RNA) where: Base-Base interactions energy: -88.576 where: short stacking energy: -49.556 Base-Backbone interact. energy: -0.267 local terms energy: -83.023929 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -6.969 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: 9, replica: 1 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -117.707343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.707343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.778529 (E_RNA) where: Base-Base interactions energy: -51.751 where: short stacking energy: -35.782 Base-Backbone interact. energy: -0.019 local terms energy: -68.008532 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -13.158 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -7.548 Dist. restrs. and SS energy: 2.071 (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: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -129.172028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.172028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.179791 (E_RNA) where: Base-Base interactions energy: -58.819 where: short stacking energy: -27.236 Base-Backbone interact. energy: -0.234 local terms energy: -70.126956 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -9.399 flat angles P-C4'-P energy: -6.610 tors. eta vs tors. theta energy: -11.407 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: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -281.462983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.462983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.462983 (E_RNA) where: Base-Base interactions energy: -171.379 where: short stacking energy: -93.010 Base-Backbone interact. energy: -0.036 local terms energy: -110.047849 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -28.302 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: 2, replica: 6 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -284.238423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.238423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.240212 (E_RNA) where: Base-Base interactions energy: -179.437 where: short stacking energy: -97.200 Base-Backbone interact. energy: -0.004 local terms energy: -104.799223 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -28.673 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -266.338551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.338551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.377490 (E_RNA) where: Base-Base interactions energy: -160.586 where: short stacking energy: -88.974 Base-Backbone interact. energy: 0.604 local terms energy: -106.394995 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -24.574 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: 4 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -269.902370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.902370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.902370 (E_RNA) where: Base-Base interactions energy: -165.628 where: short stacking energy: -88.212 Base-Backbone interact. energy: -0.003 local terms energy: -104.271025 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -27.770 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: 5, replica: 5 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -238.902079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.902079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.911155 (E_RNA) where: Base-Base interactions energy: -152.084 where: short stacking energy: -81.534 Base-Backbone interact. energy: -0.077 local terms energy: -86.750292 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -20.070 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -170.502836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.502836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.582778 (E_RNA) where: Base-Base interactions energy: -95.130 where: short stacking energy: -66.089 Base-Backbone interact. energy: -0.295 local terms energy: -75.157383 where: bonds (distance) C4'-P energy: -13.454 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -14.472 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -13.535 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -155.521489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.521489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.809133 (E_RNA) where: Base-Base interactions energy: -90.723 where: short stacking energy: -54.736 Base-Backbone interact. energy: 0.694 local terms energy: -65.780881 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -14.305 flat angles P-C4'-P energy: -7.040 tors. eta vs tors. theta energy: -10.009 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -146.838134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.838134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.838134 (E_RNA) where: Base-Base interactions energy: -75.931 where: short stacking energy: -45.903 Base-Backbone interact. energy: -0.767 local terms energy: -70.139552 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -14.781 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -9.518 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: 10 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -145.855452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.855452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.876294 (E_RNA) where: Base-Base interactions energy: -77.403 where: short stacking energy: -48.850 Base-Backbone interact. energy: -0.008 local terms energy: -68.465441 where: bonds (distance) C4'-P energy: -12.811 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -13.200 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -12.412 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: 488 Temperature: 1.350000 Total energy: -142.627598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.627598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.627598 (E_RNA) where: Base-Base interactions energy: -80.501 where: short stacking energy: -46.447 Base-Backbone interact. energy: -0.569 local terms energy: -61.557386 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -2.976 tors. eta vs tors. theta energy: -7.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -286.502127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.502127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.502127 (E_RNA) where: Base-Base interactions energy: -177.870 where: short stacking energy: -97.563 Base-Backbone interact. energy: 0.378 local terms energy: -109.010414 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -27.641 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: 2, replica: 3 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -282.176924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.176924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.235725 (E_RNA) where: Base-Base interactions energy: -175.990 where: short stacking energy: -88.621 Base-Backbone interact. energy: 0.229 local terms energy: -106.474278 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -27.603 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: 6 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -261.259737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.259737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.259737 (E_RNA) where: Base-Base interactions energy: -171.104 where: short stacking energy: -92.362 Base-Backbone interact. energy: 1.120 local terms energy: -91.276344 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -17.522 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -22.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -272.252535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.252535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.437961 (E_RNA) where: Base-Base interactions energy: -171.604 where: short stacking energy: -92.928 Base-Backbone interact. energy: -0.104 local terms energy: -100.730131 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -25.426 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: 5, replica: 5 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -247.115102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.115102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.137885 (E_RNA) where: Base-Base interactions energy: -152.564 where: short stacking energy: -78.647 Base-Backbone interact. energy: -0.055 local terms energy: -94.518370 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -20.269 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: 489 Temperature: 1.150000 Total energy: -171.946023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.946023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.946023 (E_RNA) where: Base-Base interactions energy: -95.654 where: short stacking energy: -55.160 Base-Backbone interact. energy: 0.827 local terms energy: -77.119546 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -8.234 tors. eta vs tors. theta energy: -11.109 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: 7, replica: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -160.207615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.207615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.446004 (E_RNA) where: Base-Base interactions energy: -81.997 where: short stacking energy: -44.195 Base-Backbone interact. energy: -0.274 local terms energy: -78.174414 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -13.738 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -11.283 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -155.267611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.267611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.322727 (E_RNA) where: Base-Base interactions energy: -86.415 where: short stacking energy: -49.540 Base-Backbone interact. energy: -0.130 local terms energy: -68.778599 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -5.938 tors. eta vs tors. theta energy: -9.660 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -134.436655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.436655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.437054 (E_RNA) where: Base-Base interactions energy: -69.551 where: short stacking energy: -35.089 Base-Backbone interact. energy: 2.183 local terms energy: -67.068690 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -2.726 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: 10, replica: 1 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -142.460114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.460114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.475238 (E_RNA) where: Base-Base interactions energy: -71.477 where: short stacking energy: -43.803 Base-Backbone interact. energy: 0.003 local terms energy: -71.001200 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -3.524 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: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -292.439598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.439598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.478016 (E_RNA) where: Base-Base interactions energy: -191.840 where: short stacking energy: -109.522 Base-Backbone interact. energy: 1.127 local terms energy: -101.764579 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -13.880 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -31.075 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -283.980009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.980009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.983875 (E_RNA) where: Base-Base interactions energy: -177.855 where: short stacking energy: -96.945 Base-Backbone interact. energy: -0.301 local terms energy: -105.828085 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -28.338 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: 4 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -277.606641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.606641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.615622 (E_RNA) where: Base-Base interactions energy: -174.483 where: short stacking energy: -101.530 Base-Backbone interact. energy: -0.065 local terms energy: -103.067159 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -26.729 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: 6 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -278.920135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.920135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.133939 (E_RNA) where: Base-Base interactions energy: -171.891 where: short stacking energy: -94.812 Base-Backbone interact. energy: -0.108 local terms energy: -107.133984 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -32.538 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: 490 Temperature: 1.100000 Total energy: -259.086954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.086954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.086954 (E_RNA) where: Base-Base interactions energy: -157.359 where: short stacking energy: -88.410 Base-Backbone interact. energy: -0.032 local terms energy: -101.696755 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -27.266 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: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -179.095889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.095889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.152239 (E_RNA) where: Base-Base interactions energy: -94.273 where: short stacking energy: -59.161 Base-Backbone interact. energy: -0.021 local terms energy: -84.859084 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -5.232 tors. eta vs tors. theta energy: -15.297 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: 10 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -158.127039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.127039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.183910 (E_RNA) where: Base-Base interactions energy: -84.776 where: short stacking energy: -51.391 Base-Backbone interact. energy: -0.409 local terms energy: -72.998660 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -3.612 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: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -148.565371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.565371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.565371 (E_RNA) where: Base-Base interactions energy: -71.892 where: short stacking energy: -42.536 Base-Backbone interact. energy: -0.477 local terms energy: -76.196070 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -6.965 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: 9, replica: 1 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -123.804230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.804230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.524900 (E_RNA) where: Base-Base interactions energy: -57.776 where: short stacking energy: -40.573 Base-Backbone interact. energy: -0.103 local terms energy: -68.646074 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -15.456 flat angles P-C4'-P energy: -7.566 tors. eta vs tors. theta energy: -6.195 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. 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: -139.012422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.012422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.020772 (E_RNA) where: Base-Base interactions energy: -74.956 where: short stacking energy: -41.347 Base-Backbone interact. energy: 0.794 local terms energy: -64.859296 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -7.523 tors. eta vs tors. theta energy: -0.346 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: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -301.086434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.086434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.086434 (E_RNA) where: Base-Base interactions energy: -189.142 where: short stacking energy: -107.383 Base-Backbone interact. energy: -0.130 local terms energy: -111.814234 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -33.509 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: 3 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -287.888426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.888426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.908234 (E_RNA) where: Base-Base interactions energy: -186.811 where: short stacking energy: -95.004 Base-Backbone interact. energy: 1.714 local terms energy: -102.810970 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -28.171 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: 4 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -268.716802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.716802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.716802 (E_RNA) where: Base-Base interactions energy: -159.601 where: short stacking energy: -95.243 Base-Backbone interact. energy: -0.115 local terms energy: -109.000769 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -30.956 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: 4, replica: 5 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -259.788436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.788436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.922497 (E_RNA) where: Base-Base interactions energy: -163.016 where: short stacking energy: -82.105 Base-Backbone interact. energy: -0.062 local terms energy: -96.844477 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -15.704 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -23.539 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: 6 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -250.515808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.515808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.649111 (E_RNA) where: Base-Base interactions energy: -148.716 where: short stacking energy: -82.946 Base-Backbone interact. energy: -1.070 local terms energy: -100.863230 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -24.723 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -188.878381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.878381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.995782 (E_RNA) where: Base-Base interactions energy: -110.751 where: short stacking energy: -57.642 Base-Backbone interact. energy: 1.235 local terms energy: -79.480406 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -9.518 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -169.220394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.220394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.574039 (E_RNA) where: Base-Base interactions energy: -96.998 where: short stacking energy: -53.414 Base-Backbone interact. energy: -0.258 local terms energy: -72.317686 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: 1.593 tors. eta vs tors. theta energy: -15.933 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -155.236124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.236124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.297195 (E_RNA) where: Base-Base interactions energy: -80.275 where: short stacking energy: -49.961 Base-Backbone interact. energy: -0.327 local terms energy: -74.695759 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -10.603 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -7.190 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -138.300712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.300712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.350937 (E_RNA) where: Base-Base interactions energy: -70.515 where: short stacking energy: -46.933 Base-Backbone interact. energy: -0.065 local terms energy: -67.770433 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -13.549 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -7.091 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: 8 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -143.882207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.882207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.887110 (E_RNA) where: Base-Base interactions energy: -77.000 where: short stacking energy: -42.596 Base-Backbone interact. energy: -0.512 local terms energy: -66.374579 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -14.491 flat angles P-C4'-P energy: -5.862 tors. eta vs tors. theta energy: -11.048 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: 492 Temperature: 0.900000 Total energy: -301.692512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.692512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.692512 (E_RNA) where: Base-Base interactions energy: -187.108 where: short stacking energy: -110.159 Base-Backbone interact. energy: -0.003 local terms energy: -114.580911 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -34.988 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: 2, replica: 3 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -293.573164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.573164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.574624 (E_RNA) where: Base-Base interactions energy: -188.944 where: short stacking energy: -107.058 Base-Backbone interact. energy: -0.002 local terms energy: -104.628457 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -31.142 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: 492 Temperature: 1.000000 Total energy: -261.143566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.143566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.181425 (E_RNA) where: Base-Base interactions energy: -165.510 where: short stacking energy: -85.636 Base-Backbone interact. energy: -0.093 local terms energy: -95.578129 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -21.907 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -272.420730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.420730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.420730 (E_RNA) where: Base-Base interactions energy: -170.190 where: short stacking energy: -89.323 Base-Backbone interact. energy: -0.097 local terms energy: -102.132938 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -29.009 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: 5, replica: 6 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -252.719049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.719049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.782241 (E_RNA) where: Base-Base interactions energy: -160.448 where: short stacking energy: -86.915 Base-Backbone interact. energy: -0.010 local terms energy: -92.324029 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -22.719 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: 492 Temperature: 1.150000 Total energy: -192.194427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.194427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.194427 (E_RNA) where: Base-Base interactions energy: -108.997 where: short stacking energy: -46.715 Base-Backbone interact. energy: -0.426 local terms energy: -82.772242 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -11.906 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: 7, replica: 2 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -173.005558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.005558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.102617 (E_RNA) where: Base-Base interactions energy: -84.194 where: short stacking energy: -58.495 Base-Backbone interact. energy: -0.306 local terms energy: -88.602869 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -11.845 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -152.358602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.358602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.358602 (E_RNA) where: Base-Base interactions energy: -84.142 where: short stacking energy: -52.744 Base-Backbone interact. energy: -0.168 local terms energy: -68.049256 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -11.948 flat angles C4'-P-C4' energy: -14.148 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -10.733 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: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -141.302971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.302971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.302971 (E_RNA) where: Base-Base interactions energy: -64.588 where: short stacking energy: -38.555 Base-Backbone interact. energy: -0.375 local terms energy: -76.339994 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: 0.755 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: 10, replica: 1 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -144.297405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.297405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.297405 (E_RNA) where: Base-Base interactions energy: -84.724 where: short stacking energy: -47.609 Base-Backbone interact. energy: -0.171 local terms energy: -59.402295 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -14.808 flat angles P-C4'-P energy: -6.163 tors. eta vs tors. theta energy: -5.889 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: 1, replica: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -303.302726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.302726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.416159 (E_RNA) where: Base-Base interactions energy: -194.808 where: short stacking energy: -106.372 Base-Backbone interact. energy: -0.002 local terms energy: -108.606039 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -32.345 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: 493 Temperature: 0.950000 Total energy: -302.791527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.791527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.965671 (E_RNA) where: Base-Base interactions energy: -190.417 where: short stacking energy: -104.755 Base-Backbone interact. energy: -0.005 local terms energy: -112.543975 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -33.001 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -269.056544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.056544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.056544 (E_RNA) where: Base-Base interactions energy: -163.650 where: short stacking energy: -91.488 Base-Backbone interact. energy: -0.002 local terms energy: -105.404224 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -27.799 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: 6 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -272.237853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.237853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.244280 (E_RNA) where: Base-Base interactions energy: -171.146 where: short stacking energy: -92.181 Base-Backbone interact. energy: -0.118 local terms energy: -100.980000 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -25.707 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: 493 Temperature: 1.100000 Total energy: -246.436852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.436852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.436852 (E_RNA) where: Base-Base interactions energy: -151.909 where: short stacking energy: -78.083 Base-Backbone interact. energy: -0.144 local terms energy: -94.384095 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -21.687 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: 2 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -188.357594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.357594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.385985 (E_RNA) where: Base-Base interactions energy: -102.971 where: short stacking energy: -60.661 Base-Backbone interact. energy: -0.206 local terms energy: -85.209505 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -15.244 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -12.858 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: 10 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -203.690169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.690169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.690169 (E_RNA) where: Base-Base interactions energy: -118.414 where: short stacking energy: -63.412 Base-Backbone interact. energy: -0.180 local terms energy: -85.096292 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -5.487 tors. eta vs tors. theta energy: -15.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -163.923548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.923548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.948197 (E_RNA) where: Base-Base interactions energy: -89.611 where: short stacking energy: -53.139 Base-Backbone interact. energy: -0.193 local terms energy: -74.144828 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -4.027 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -153.639411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.639411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.646830 (E_RNA) where: Base-Base interactions energy: -83.039 where: short stacking energy: -53.509 Base-Backbone interact. energy: -1.181 local terms energy: -69.426165 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -6.369 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: 10, replica: 1 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -137.368863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.368863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.440230 (E_RNA) where: Base-Base interactions energy: -65.387 where: short stacking energy: -37.434 Base-Backbone interact. energy: -0.200 local terms energy: -71.852981 where: bonds (distance) C4'-P energy: -13.147 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -5.424 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: 494 Temperature: 0.900000 Total energy: -303.681401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.681401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.681401 (E_RNA) where: Base-Base interactions energy: -194.693 where: short stacking energy: -114.116 Base-Backbone interact. energy: 0.252 local terms energy: -109.240267 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -32.307 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: 2, replica: 3 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -284.694469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.694469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.694469 (E_RNA) where: Base-Base interactions energy: -176.434 where: short stacking energy: -96.082 Base-Backbone interact. energy: 2.445 local terms energy: -110.705221 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -18.895 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: 3, replica: 6 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -284.500277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.500277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.500277 (E_RNA) where: Base-Base interactions energy: -180.488 where: short stacking energy: -95.146 Base-Backbone interact. energy: 0.316 local terms energy: -104.327918 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -30.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -255.985943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.985943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.093050 (E_RNA) where: Base-Base interactions energy: -154.666 where: short stacking energy: -85.451 Base-Backbone interact. energy: -0.308 local terms energy: -101.119504 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -23.473 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: 4 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -247.127655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.127655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.127655 (E_RNA) where: Base-Base interactions energy: -150.406 where: short stacking energy: -81.631 Base-Backbone interact. energy: -0.273 local terms energy: -96.448234 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -21.632 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: 2 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -179.715452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.715452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.715452 (E_RNA) where: Base-Base interactions energy: -100.006 where: short stacking energy: -58.167 Base-Backbone interact. energy: -0.124 local terms energy: -79.585917 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -12.248 flat angles P-C4'-P energy: -10.473 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: 7, replica: 8 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -157.967004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.967004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.967004 (E_RNA) where: Base-Base interactions energy: -88.871 where: short stacking energy: -36.010 Base-Backbone interact. energy: -0.161 local terms energy: -68.934431 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -2.653 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: 8, replica: 10 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -163.660731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.660731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.770016 (E_RNA) where: Base-Base interactions energy: -93.829 where: short stacking energy: -46.340 Base-Backbone interact. energy: -0.790 local terms energy: -69.151543 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -13.378 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -9.281 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -141.121620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.121620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.163146 (E_RNA) where: Base-Base interactions energy: -74.908 where: short stacking energy: -42.068 Base-Backbone interact. energy: -0.158 local terms energy: -66.097408 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -1.401 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: 494 Temperature: 1.350000 Total energy: -140.158726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.158726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.174396 (E_RNA) where: Base-Base interactions energy: -73.983 where: short stacking energy: -41.371 Base-Backbone interact. energy: -0.402 local terms energy: -65.789038 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -11.701 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -9.413 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: 495 Temperature: 0.900000 Total energy: -289.822365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.822365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.961747 (E_RNA) where: Base-Base interactions energy: -182.836 where: short stacking energy: -101.489 Base-Backbone interact. energy: 0.103 local terms energy: -107.228819 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -29.491 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: 6 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -274.113967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.113967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.120947 (E_RNA) where: Base-Base interactions energy: -169.479 where: short stacking energy: -96.872 Base-Backbone interact. energy: 1.366 local terms energy: -106.008435 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -26.121 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: 3 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -274.589499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.589499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.646645 (E_RNA) where: Base-Base interactions energy: -169.488 where: short stacking energy: -98.147 Base-Backbone interact. energy: -0.125 local terms energy: -105.033069 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -25.753 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: 4 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -256.381012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.381012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.501304 (E_RNA) where: Base-Base interactions energy: -158.664 where: short stacking energy: -83.222 Base-Backbone interact. energy: -0.025 local terms energy: -97.812435 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -23.334 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -259.640196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.640196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.640196 (E_RNA) where: Base-Base interactions energy: -157.818 where: short stacking energy: -83.783 Base-Backbone interact. energy: -0.061 local terms energy: -101.761596 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -22.859 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: 6, replica: 2 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -174.699949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.699949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.942800 (E_RNA) where: Base-Base interactions energy: -92.079 where: short stacking energy: -58.885 Base-Backbone interact. energy: -0.144 local terms energy: -82.719258 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -12.295 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -165.987516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.987516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.003422 (E_RNA) where: Base-Base interactions energy: -83.379 where: short stacking energy: -49.312 Base-Backbone interact. energy: -0.474 local terms energy: -82.150067 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -17.552 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -3.346 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -137.100032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.100032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.100032 (E_RNA) where: Base-Base interactions energy: -68.102 where: short stacking energy: -41.696 Base-Backbone interact. energy: -0.168 local terms energy: -68.830376 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -7.101 tors. eta vs tors. theta energy: -5.914 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: 10 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -171.050266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.050266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.086183 (E_RNA) where: Base-Base interactions energy: -95.299 where: short stacking energy: -57.333 Base-Backbone interact. energy: -0.097 local terms energy: -75.689878 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -5.389 tors. eta vs tors. theta energy: -17.075 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: 1 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -147.245640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.245640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.245640 (E_RNA) where: Base-Base interactions energy: -67.008 where: short stacking energy: -39.796 Base-Backbone interact. energy: -0.100 local terms energy: -80.136828 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -11.290 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: 1, replica: 6 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -284.985092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.985092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.999497 (E_RNA) where: Base-Base interactions energy: -174.326 where: short stacking energy: -98.101 Base-Backbone interact. energy: -0.244 local terms energy: -110.429859 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -25.733 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -279.435959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.435959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.435959 (E_RNA) where: Base-Base interactions energy: -175.062 where: short stacking energy: -95.866 Base-Backbone interact. energy: -0.120 local terms energy: -104.253494 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -26.796 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: 4 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -265.662227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.662227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.662227 (E_RNA) where: Base-Base interactions energy: -167.393 where: short stacking energy: -78.318 Base-Backbone interact. energy: -0.007 local terms energy: -98.262022 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -22.599 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -274.134551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.134551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.229642 (E_RNA) where: Base-Base interactions energy: -171.010 where: short stacking energy: -93.206 Base-Backbone interact. energy: 0.048 local terms energy: -103.267786 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -27.527 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: 5 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -239.920021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.920021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.920021 (E_RNA) where: Base-Base interactions energy: -147.264 where: short stacking energy: -78.306 Base-Backbone interact. energy: -0.012 local terms energy: -92.643856 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -20.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -160.358551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.358551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.559250 (E_RNA) where: Base-Base interactions energy: -76.639 where: short stacking energy: -36.355 Base-Backbone interact. energy: -0.118 local terms energy: -83.802482 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -9.098 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -156.689666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.689666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.751068 (E_RNA) where: Base-Base interactions energy: -76.779 where: short stacking energy: -52.503 Base-Backbone interact. energy: -0.300 local terms energy: -79.672321 where: bonds (distance) C4'-P energy: -12.663 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -14.045 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -149.423805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.423805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.423805 (E_RNA) where: Base-Base interactions energy: -69.638 where: short stacking energy: -45.655 Base-Backbone interact. energy: -0.234 local terms energy: -79.552287 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -9.716 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: 9, replica: 1 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -152.920340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.920340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.064058 (E_RNA) where: Base-Base interactions energy: -74.973 where: short stacking energy: -43.586 Base-Backbone interact. energy: -0.196 local terms energy: -77.895049 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -8.253 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: 10, replica: 10 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -140.549662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.549662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.549662 (E_RNA) where: Base-Base interactions energy: -78.784 where: short stacking energy: -36.472 Base-Backbone interact. energy: -0.512 local terms energy: -61.253953 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -11.957 flat angles P-C4'-P energy: -6.604 tors. eta vs tors. theta energy: -2.588 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: 1, replica: 6 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -281.986916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.986916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.986916 (E_RNA) where: Base-Base interactions energy: -176.885 where: short stacking energy: -99.411 Base-Backbone interact. energy: -0.031 local terms energy: -105.070895 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -31.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -289.046916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.046916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.226382 (E_RNA) where: Base-Base interactions energy: -182.800 where: short stacking energy: -91.278 Base-Backbone interact. energy: -0.042 local terms energy: -106.384683 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -27.753 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -279.081006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.081006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.163034 (E_RNA) where: Base-Base interactions energy: -177.737 where: short stacking energy: -95.707 Base-Backbone interact. energy: -0.066 local terms energy: -101.360361 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -26.435 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -268.493827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.493827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.544137 (E_RNA) where: Base-Base interactions energy: -166.930 where: short stacking energy: -90.499 Base-Backbone interact. energy: -1.044 local terms energy: -100.569881 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -23.784 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: 497 Temperature: 1.100000 Total energy: -257.312240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.312240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.314637 (E_RNA) where: Base-Base interactions energy: -161.257 where: short stacking energy: -86.504 Base-Backbone interact. energy: -0.210 local terms energy: -95.847639 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -25.954 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: 8 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -171.886059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.886059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.895252 (E_RNA) where: Base-Base interactions energy: -84.724 where: short stacking energy: -50.283 Base-Backbone interact. energy: 0.529 local terms energy: -87.699982 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -15.489 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: 497 Temperature: 1.200000 Total energy: -169.336402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.336402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.364185 (E_RNA) where: Base-Base interactions energy: -86.395 where: short stacking energy: -50.485 Base-Backbone interact. energy: -0.337 local terms energy: -82.631692 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -7.274 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: 497 Temperature: 1.250000 Total energy: -147.223974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.223974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.344620 (E_RNA) where: Base-Base interactions energy: -66.821 where: short stacking energy: -40.755 Base-Backbone interact. energy: -0.115 local terms energy: -80.408107 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -6.690 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: 9 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -154.112386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.112386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.112386 (E_RNA) where: Base-Base interactions energy: -87.647 where: short stacking energy: -51.872 Base-Backbone interact. energy: 0.775 local terms energy: -67.240685 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -14.957 flat angles C4'-P-C4' energy: -13.896 flat angles P-C4'-P energy: -10.916 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: 10, replica: 10 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -141.107471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.107471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.123983 (E_RNA) where: Base-Base interactions energy: -78.626 where: short stacking energy: -45.596 Base-Backbone interact. energy: -0.230 local terms energy: -62.267645 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -14.096 flat angles P-C4'-P energy: -6.775 tors. eta vs tors. theta energy: -4.911 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) out arg RESULTS//1/G20.21-50-49fcba43_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 4 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -294.527241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.527241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.549595 (E_RNA) where: Base-Base interactions energy: -186.507 where: short stacking energy: -110.656 Base-Backbone interact. energy: -0.002 local terms energy: -108.039995 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -34.832 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: 6 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -279.285159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.285159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.286008 (E_RNA) where: Base-Base interactions energy: -174.906 where: short stacking energy: -100.682 Base-Backbone interact. energy: -0.032 local terms energy: -104.348528 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -25.555 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -260.669753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.669753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.669753 (E_RNA) where: Base-Base interactions energy: -154.870 where: short stacking energy: -76.699 Base-Backbone interact. energy: -1.303 local terms energy: -104.497084 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -23.325 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: 4, replica: 7 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -256.725011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.725011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.735066 (E_RNA) where: Base-Base interactions energy: -160.660 where: short stacking energy: -86.703 Base-Backbone interact. energy: -0.555 local terms energy: -95.520153 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -20.967 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -258.429687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.429687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.437895 (E_RNA) where: Base-Base interactions energy: -164.544 where: short stacking energy: -85.204 Base-Backbone interact. energy: 0.992 local terms energy: -94.886281 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -26.706 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: 498 Temperature: 1.150000 Total energy: -186.259866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.259866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.287280 (E_RNA) where: Base-Base interactions energy: -102.491 where: short stacking energy: -54.829 Base-Backbone interact. energy: 0.273 local terms energy: -84.069237 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -13.637 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: 1 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -150.944470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.944470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.134122 (E_RNA) where: Base-Base interactions energy: -67.916 where: short stacking energy: -47.343 Base-Backbone interact. energy: -0.053 local terms energy: -83.164596 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -9.214 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: 8, replica: 2 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -158.713851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.713851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.713851 (E_RNA) where: Base-Base interactions energy: -77.029 where: short stacking energy: -40.360 Base-Backbone interact. energy: -0.135 local terms energy: -81.550263 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -9.761 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: 9 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -148.322214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.322214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.322214 (E_RNA) where: Base-Base interactions energy: -81.267 where: short stacking energy: -44.481 Base-Backbone interact. energy: -0.920 local terms energy: -66.134950 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -6.583 tors. eta vs tors. theta energy: -7.216 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: 10, replica: 10 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -146.693392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.693392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.702219 (E_RNA) where: Base-Base interactions energy: -80.197 where: short stacking energy: -43.483 Base-Backbone interact. energy: -0.408 local terms energy: -66.097645 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -14.117 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: -3.784 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 4 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -301.189264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.189264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.236683 (E_RNA) where: Base-Base interactions energy: -187.778 where: short stacking energy: -105.556 Base-Backbone interact. energy: -0.060 local terms energy: -113.398187 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -32.539 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -269.752604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.752604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.752604 (E_RNA) where: Base-Base interactions energy: -169.991 where: short stacking energy: -86.077 Base-Backbone interact. energy: -0.048 local terms energy: -99.714209 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -17.950 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: 3, replica: 6 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -270.188810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.188810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.195747 (E_RNA) where: Base-Base interactions energy: -164.055 where: short stacking energy: -90.929 Base-Backbone interact. energy: -0.004 local terms energy: -106.136659 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -25.806 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -277.855531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.855531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.862476 (E_RNA) where: Base-Base interactions energy: -178.074 where: short stacking energy: -96.064 Base-Backbone interact. energy: -0.206 local terms energy: -99.582201 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -8.312 tors. eta vs tors. theta energy: -27.429 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: 7 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -255.975912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.975912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.134369 (E_RNA) where: Base-Base interactions energy: -168.238 where: short stacking energy: -95.719 Base-Backbone interact. energy: 0.374 local terms energy: -88.270716 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -14.087 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -28.297 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -189.698392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.698392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.709514 (E_RNA) where: Base-Base interactions energy: -107.200 where: short stacking energy: -48.228 Base-Backbone interact. energy: -0.386 local terms energy: -82.123845 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -18.760 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -10.354 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: 8 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -154.793928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.793928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.793928 (E_RNA) where: Base-Base interactions energy: -79.330 where: short stacking energy: -47.155 Base-Backbone interact. energy: -0.177 local terms energy: -75.286440 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -15.555 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -8.043 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: 8, replica: 9 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -157.719930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.719930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.743471 (E_RNA) where: Base-Base interactions energy: -82.413 where: short stacking energy: -56.788 Base-Backbone interact. energy: -0.253 local terms energy: -75.077637 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -10.278 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: 499 Temperature: 1.300000 Total energy: -149.211390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.211390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.480605 (E_RNA) where: Base-Base interactions energy: -79.020 where: short stacking energy: -53.200 Base-Backbone interact. energy: -0.675 local terms energy: -69.785192 where: bonds (distance) C4'-P energy: -11.188 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -7.861 tors. eta vs tors. theta energy: -8.195 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -145.923743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.923743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.951402 (E_RNA) where: Base-Base interactions energy: -73.548 where: short stacking energy: -47.779 Base-Backbone interact. energy: -0.357 local terms energy: -72.047064 where: bonds (distance) C4'-P energy: -10.474 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -7.904 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 3 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -278.475755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.475755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.502440 (E_RNA) where: Base-Base interactions energy: -171.441 where: short stacking energy: -87.996 Base-Backbone interact. energy: -0.136 local terms energy: -106.925482 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -23.617 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: 4 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -301.623949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.623949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.679719 (E_RNA) where: Base-Base interactions energy: -187.554 where: short stacking energy: -104.161 Base-Backbone interact. energy: -0.011 local terms energy: -114.114406 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -32.712 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: 5 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -267.664377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.664377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.726733 (E_RNA) where: Base-Base interactions energy: -165.179 where: short stacking energy: -91.786 Base-Backbone interact. energy: -0.024 local terms energy: -102.523328 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -27.148 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: 6 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -262.020956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.020956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.147141 (E_RNA) where: Base-Base interactions energy: -156.934 where: short stacking energy: -91.216 Base-Backbone interact. energy: -0.135 local terms energy: -105.078092 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -28.429 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: 5, replica: 7 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -268.252577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.252577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.254420 (E_RNA) where: Base-Base interactions energy: -167.484 where: short stacking energy: -90.054 Base-Backbone interact. energy: -0.014 local terms energy: -100.756652 where: bonds (distance) C4'-P energy: -14.096 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -25.255 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: 1 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -178.232079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.232079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.239496 (E_RNA) where: Base-Base interactions energy: -108.594 where: short stacking energy: -50.876 Base-Backbone interact. energy: 1.856 local terms energy: -71.501448 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -10.983 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -10.433 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -179.350039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.350039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.350039 (E_RNA) where: Base-Base interactions energy: -90.513 where: short stacking energy: -56.962 Base-Backbone interact. energy: 0.711 local terms energy: -89.547888 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -10.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -156.128197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.128197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.154235 (E_RNA) where: Base-Base interactions energy: -78.681 where: short stacking energy: -45.660 Base-Backbone interact. energy: 2.393 local terms energy: -79.865845 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -7.900 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: 500 Temperature: 1.300000 Total energy: -126.649344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.649344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.655160 (E_RNA) where: Base-Base interactions energy: -61.250 where: short stacking energy: -42.345 Base-Backbone interact. energy: 0.393 local terms energy: -65.798305 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -13.900 flat angles P-C4'-P energy: -7.406 tors. eta vs tors. theta energy: -5.161 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -136.922369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.922369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.985894 (E_RNA) where: Base-Base interactions energy: -72.516 where: short stacking energy: -49.461 Base-Backbone interact. energy: 0.597 local terms energy: -65.066948 where: bonds (distance) C4'-P energy: -14.323 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -6.906 tors. eta vs tors. theta energy: -8.109 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 3 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -269.756851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.756851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.756851 (E_RNA) where: Base-Base interactions energy: -166.122 where: short stacking energy: -87.428 Base-Backbone interact. energy: -0.148 local terms energy: -103.486948 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -15.598 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: 2, replica: 4 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -283.591048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.591048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.682745 (E_RNA) where: Base-Base interactions energy: -177.163 where: short stacking energy: -94.214 Base-Backbone interact. energy: -0.024 local terms energy: -106.496529 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -29.963 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -268.435549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.435549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.437211 (E_RNA) where: Base-Base interactions energy: -162.783 where: short stacking energy: -91.439 Base-Backbone interact. energy: -0.086 local terms energy: -105.568013 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -28.580 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: 501 Temperature: 1.050000 Total energy: -279.847806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.847806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.847806 (E_RNA) where: Base-Base interactions energy: -170.290 where: short stacking energy: -95.507 Base-Backbone interact. energy: -0.094 local terms energy: -109.463366 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -30.075 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -249.912528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.912528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.965287 (E_RNA) where: Base-Base interactions energy: -151.080 where: short stacking energy: -82.794 Base-Backbone interact. energy: -0.143 local terms energy: -98.742201 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -22.967 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -191.891653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.891653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.909386 (E_RNA) where: Base-Base interactions energy: -97.136 where: short stacking energy: -60.434 Base-Backbone interact. energy: -0.153 local terms energy: -94.620841 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -17.251 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: 1 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -165.054825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.054825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.054825 (E_RNA) where: Base-Base interactions energy: -91.947 where: short stacking energy: -55.107 Base-Backbone interact. energy: -0.071 local terms energy: -73.036550 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -9.765 flat angles P-C4'-P energy: -8.011 tors. eta vs tors. theta energy: -15.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -146.767954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.767954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.775562 (E_RNA) where: Base-Base interactions energy: -86.165 where: short stacking energy: -40.744 Base-Backbone interact. energy: -0.119 local terms energy: -60.491845 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -8.687 tors. eta vs tors. theta energy: 0.014 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: 501 Temperature: 1.300000 Total energy: -120.016351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.016351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.681470 (E_RNA) where: Base-Base interactions energy: -56.866 where: short stacking energy: -39.061 Base-Backbone interact. energy: 1.622 local terms energy: -66.438077 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -5.469 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -129.240325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.240325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.284746 (E_RNA) where: Base-Base interactions energy: -63.721 where: short stacking energy: -29.751 Base-Backbone interact. energy: 1.113 local terms energy: -66.676332 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -12.607 flat angles P-C4'-P energy: -6.625 tors. eta vs tors. theta energy: -6.089 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) replica 3 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 19953864 moves confirmed later: 22635446 all moves confirmed: 42589310 percent of confirmed moves: 5.323664 current total energy: -241.296708 recalc. total energy: -241.296708 replica 4 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 24699055 moves confirmed later: 29191593 all moves confirmed: 53890648 percent of confirmed moves: 6.736331 current total energy: -228.590094 recalc. total energy: -228.590094 replica 7 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 30211545 moves confirmed later: 36804903 all moves confirmed: 67016448 percent of confirmed moves: 8.377056 current total energy: -212.589398 recalc. total energy: -212.589398 replica 5 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 20259315 moves confirmed later: 23039761 all moves confirmed: 43299076 percent of confirmed moves: 5.412384 current total energy: -200.995164 recalc. total energy: -200.995164 replica 6 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 21827039 moves confirmed later: 25223222 all moves confirmed: 47050261 percent of confirmed moves: 5.881283 current total energy: -180.148085 recalc. total energy: -180.148085 replica 9 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 27621208 moves confirmed later: 33254021 all moves confirmed: 60875229 percent of confirmed moves: 7.609404 current total energy: -139.884353 recalc. total energy: -139.884353 replica 1 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 30792394 moves confirmed later: 37629108 all moves confirmed: 68421502 percent of confirmed moves: 8.552688 current total energy: -113.567045 recalc. total energy: -113.567045 replica 8 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 29673740 moves confirmed later: 36149133 all moves confirmed: 65822873 percent of confirmed moves: 8.227859 current total energy: -95.221416 recalc. total energy: -95.221416 replica 10 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 31231160 moves confirmed later: 38280477 all moves confirmed: 69511637 percent of confirmed moves: 8.688955 current total energy: -65.181822 recalc. total energy: -65.181822 replica 2 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 24104817 moves confirmed later: 28418887 all moves confirmed: 52523704 percent of confirmed moves: 6.565463 current total energy: -62.567757 recalc. total energy: -62.567757 Time of doing 8000000 iterations: 3099.459 seconds